From db670c2e001e6371e0597cbbbde9adf56e49cee1 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Mon, 30 Sep 2024 11:26:02 +0200 Subject: [PATCH 01/42] Initial commit: fix assembly of molecular diffusion --- ...ctiveCompositionalMultiphaseOBLKernels.hpp | 37 ++++++++++--------- 1 file changed, 20 insertions(+), 17 deletions(-) diff --git a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp index 168bb83da93..44ccbee7b8b 100644 --- a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp +++ b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp @@ -620,6 +620,9 @@ class FaceBasedAssemblyKernelBase static constexpr real64 transUnitMult = 8639693349945.239; static constexpr real64 transDUnitMult = 0.00852671467191601; + // tolerance of phase existence check in the calculation of diffusion flux + static constexpr real64 phaseExistenceTolerance = 1.e-6; + /** * @brief The type for element-based data. Consists entirely of ArrayView's. * @@ -933,6 +936,7 @@ class FaceBasedAssemblyKernel : public FaceBasedAssemblyKernelBase real64 transMult = 1; real64 transMultD = 0; + real64 phasePresenceMult = 1.0; if( m_transMultExp > 0 ) { // Calculate transmissibility multiplier: @@ -1003,36 +1007,35 @@ class FaceBasedAssemblyKernel : public FaceBasedAssemblyKernelBase } // end of loop over number of phases for convective operator with gravity and capillarity - // [3] Additional diffusion code here: (phi_p * S_p) * (rho_p * D_cp * Delta_x_cp) or (phi_p * S_p) * (kappa_p * Delta_T) - - real64 const poroAverage = (m_referencePorosity[erI][esrI][eiI] + m_referencePorosity[erJ][esrJ][eiJ]) * 0.5; // diffusion term - // depends on total - // porosity! - - - // Add diffusion term to the residual: + // [3] Diffusion code here + // TODO: make sure this works only for matrix-matrix connections, avoiding wells for( integer c = 0; c < numDofs; ++c ) { for( integer p = 0; p < numPhases; ++p ) { - real64 phaseCompGrad = OBLValsJ[GRAD_OP + c * numPhases + p] - OBLValsI[GRAD_OP + c * numPhases + p]; + // mass concentration gradient + real64 phaseCompGrad = OBLValsJ[GRAD_OP + p * numDofs + c] - OBLValsI[GRAD_OP + p * numDofs + c]; - arraySlice1d< real64 const, compflow::USD_OBL_VAL - 1 > const & OBLValsUp = (phaseCompGrad < 0) ? OBLValsI : OBLValsJ; - arraySlice2d< real64 const, compflow::USD_OBL_DER - 1 > const & OBLDersUp = (phaseCompGrad < 0) ? OBLDersI : OBLDersJ; - integer const upOffset = (phaseCompGrad < 0) ? 0 : numDofs; + // phase existence check + if (OBLValsI[UPSAT_OP + p] * OBLValsJ[UPSAT_OP + p] > phaseExistenceTolerance) + phasePresenceMult = 1.0; + else + phasePresenceMult = 0.0; - // use upstream quantity from cell i for compressibility and saturation (mass or energy): - real64 phaseGammaDDiff = m_dt * transD * poroAverage * OBLValsUp[UPSAT_OP + p]; + // use arithmetic mean for multiplier + real64 phaseGammaDDiff = m_dt * phasePresenceMult * transD * (m_referencePorosity[erI][esrI][eiI] * OBLValsI[UPSAT_OP + p] + + m_referencePorosity[erJ][esrJ][eiJ] * OBLValsJ[UPSAT_OP + p]) * 0.5; stack.localFlux[c] -= phaseGammaDDiff * phaseCompGrad; // diffusion term // Add diffusion terms to Jacobian: for( integer v = 0; v < numDofs; ++v ) { - stack.localFluxJacobian[c][v] += phaseGammaDDiff * OBLDersI[GRAD_OP + c * numPhases + p][v]; - stack.localFluxJacobian[c][numDofs + v] -= phaseGammaDDiff * OBLDersJ[GRAD_OP + c * numPhases + p][v]; + stack.localFluxJacobian[c][v] += phaseGammaDDiff * OBLDersI[GRAD_OP + p * numDofs + c][v]; + stack.localFluxJacobian[c][numDofs + v] -= phaseGammaDDiff * OBLDersJ[GRAD_OP + p * numDofs + c][v]; - stack.localFluxJacobian[c][v + upOffset] -= phaseCompGrad * m_dt * transD * poroAverage * OBLDersUp[UPSAT_OP + p][v]; + stack.localFluxJacobian[c][v] -= phaseCompGrad * m_dt * phasePresenceMult * transD * m_referencePorosity[erI][esrI][eiI] * OBLDersI[UPSAT_OP + p][v] * 0.5; + stack.localFluxJacobian[c][numDofs + v] -= phaseCompGrad * m_dt * phasePresenceMult * transD * m_referencePorosity[erJ][esrJ][eiJ] * OBLDersJ[UPSAT_OP + p][v] * 0.5; } } From 6833041dc9d3d079880364122d605aa6dbfc42cd Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Wed, 2 Oct 2024 10:45:06 +0200 Subject: [PATCH 02/42] Reorganize MultivariableTableFunctionKernels, change name to MultilinearInterpolatorStaticKernels --- ...=> MultilinearInterpolatorBaseKernels.hpp} | 159 +++------------ .../MultilinearInterpolatorStaticKernels.hpp | 185 ++++++++++++++++++ .../functions/MultivariableTableFunction.hpp | 2 +- .../functions/unitTests/testFunctions.cpp | 4 +- ...ctiveCompositionalMultiphaseOBLKernels.hpp | 8 +- 5 files changed, 214 insertions(+), 144 deletions(-) rename src/coreComponents/functions/{MultivariableTableFunctionKernels.hpp => MultilinearInterpolatorBaseKernels.hpp} (65%) create mode 100644 src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp diff --git a/src/coreComponents/functions/MultivariableTableFunctionKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp similarity index 65% rename from src/coreComponents/functions/MultivariableTableFunctionKernels.hpp rename to src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp index 0647536f524..ad4a2a3e244 100644 --- a/src/coreComponents/functions/MultivariableTableFunctionKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp @@ -14,34 +14,26 @@ */ /** - * @file MultivariableTableFunctionKernels.hpp + * @file MultilinearInterpolatorBaseKernels.hpp */ -#ifndef GEOS_FUNCTIONS_MULTIVARIABLETABLEFUNCTIONKERNELS_HPP_ -#define GEOS_FUNCTIONS_MULTIVARIABLETABLEFUNCTIONKERNELS_HPP_ +#ifndef GEOS_FUNCTIONS_MULTILINEARINTERPOLATORBASEKERNELS_HPP_ +#define GEOS_FUNCTIONS_MULTILINEARINTERPOLATORBASEKERNELS_HPP_ namespace geos { - - -/** - * @class KernelWrapper - * - * - */ - /** - * @class MultivariableTableFunctionStaticKernel + * @class MultilinearInterpolatorBaseKernel * - * A class for multivariable piecewise interpolation with static storage + * A base class for multilinear piecewise interpolation * All functions are interpolated using the same uniformly discretized space * * @tparam NUM_DIMS number of dimensions (inputs) * @tparam NUM_OPS number of interpolated functions (outputs) */ template< integer NUM_DIMS, integer NUM_OPS > -class MultivariableTableFunctionStaticKernel +class MultilinearInterpolatorBaseKernel { public: @@ -54,117 +46,26 @@ class MultivariableTableFunctionStaticKernel /// Compile time value for the number of hypercube vertices static constexpr integer numVerts = 1 << numDims; - /** - * @brief Construct a new Multivariable Table Function Static Kernel object + * @brief Construct a new Multilinear Interpolator Base Kernel object * * @param[in] axisMinimums minimum coordinate for each axis * @param[in] axisMaximums maximum coordinate for each axis * @param[in] axisPoints number of discretization points between minimum and maximum for each axis - * @param[in] axisSteps axis interval lengths (axes are discretized uniformly) - * @param[in] axisStepInvs inversions of axis interval lengths (axes are discretized uniformly) - * @param[in] axisHypercubeMults hypercube index mult factors for each axis - * @param[in] hypercubeData table data stored per hypercube */ - MultivariableTableFunctionStaticKernel( arrayView1d< real64 const > const & axisMinimums, - arrayView1d< real64 const > const & axisMaximums, - arrayView1d< integer const > const & axisPoints, - arrayView1d< real64 const > const & axisSteps, - arrayView1d< real64 const > const & axisStepInvs, - arrayView1d< globalIndex const > const & axisHypercubeMults, - arrayView1d< real64 const > const & hypercubeData ): + MultilinearInterpolatorBaseKernel(arrayView1d< real64 const > const & axisMinimums, + arrayView1d< real64 const > const & axisMaximums, + arrayView1d< integer const > const & axisPoints, + arrayView1d< real64 const > const & axisSteps, + arrayView1d< real64 const > const & axisStepInvs, + arrayView1d< globalIndex const > const & axisHypercubeMults): m_axisMinimums ( axisMinimums ), m_axisMaximums ( axisMaximums ), m_axisPoints ( axisPoints ), m_axisSteps ( axisSteps ), m_axisStepInvs ( axisStepInvs ), - m_axisHypercubeMults ( axisHypercubeMults ), - m_hypercubeData ( hypercubeData ) - {}; - -/** - * @brief interpolate all operators at a given point - * - * @param[in] coordinates point coordinates - * @param[out] values interpolated operator values - */ - template< typename IN_ARRAY, typename OUT_ARRAY > - GEOS_HOST_DEVICE - void - compute( IN_ARRAY const & coordinates, - OUT_ARRAY && values ) const - { - globalIndex hypercubeIndex = 0; - real64 axisLows[numDims]; - real64 axisMults[numDims]; - - for( int i = 0; i < numDims; ++i ) - { - integer const axisIndex = getAxisIntervalIndexLowMult( coordinates[i], - m_axisMinimums[i], m_axisMaximums[i], - m_axisSteps[i], m_axisStepInvs[i], m_axisPoints[i], - axisLows[i], axisMults[i] ); - hypercubeIndex += axisIndex * m_axisHypercubeMults[i]; - } - - interpolatePoint( coordinates, - getHypercubeData( hypercubeIndex ), - &axisLows[0], - &m_axisStepInvs[0], - values ); - } - - /** - * @brief interpolate all operators and compute their derivatives at a given point - * - * @param[in] coordinates point coordinates - * @param[out] values interpolated operator values - * @param[out] derivatives derivatives of interpolated operators - */ - template< typename IN_ARRAY, typename OUT_ARRAY, typename OUT_2D_ARRAY > - GEOS_HOST_DEVICE - void - compute( IN_ARRAY const & coordinates, - OUT_ARRAY && values, - OUT_2D_ARRAY && derivatives ) const - { - globalIndex hypercubeIndex = 0; - real64 axisLows[numDims]; - real64 axisMults[numDims]; - - for( int i = 0; i < numDims; ++i ) - { - integer const axisIndex = getAxisIntervalIndexLowMult( coordinates[i], - m_axisMinimums[i], m_axisMaximums[i], - m_axisSteps[i], m_axisStepInvs[i], m_axisPoints[i], - axisLows[i], axisMults[i] ); - hypercubeIndex += axisIndex * m_axisHypercubeMults[i]; - } - - interpolatePointWithDerivatives( coordinates, - getHypercubeData( hypercubeIndex ), - &axisLows[0], &axisMults[0], - &m_axisStepInvs[0], - values, - derivatives ); - - } - -protected: - - /** - * @brief Get pointer to hypercube data - * - * @param[in] hypercubeIndex - * @return pointer to hypercube data - */ - GEOS_HOST_DEVICE - inline - real64 const * - getHypercubeData( globalIndex const hypercubeIndex ) const - { - return &m_hypercubeData[hypercubeIndex * numVerts * numOps]; - } + m_axisHypercubeMults ( axisHypercubeMults ) + {} /** * @brief Get the interval index, low and mult values for a given axis coordinate @@ -221,7 +122,8 @@ class MultivariableTableFunctionStaticKernel /** * @brief interpolate all operators values at a given point * The algoritm is based on http://dx.doi.org/10.1090/S0025-5718-1988-0917826-0 - * + * @tparam IN_ARRAY type of input array of coordinates + * @tparam OUT_ARRAY type of output array of values * @param[in] axisCoordinates coordinates of a point * @param[in] hypercubeData data of target hypercube * @param[in] axisLows array of left coordinates of target axis intervals @@ -252,7 +154,6 @@ class MultivariableTableFunctionStaticKernel for( integer i = 0; i < numDims; ++i ) { - for( integer j = 0; j < pwr; ++j ) { for( integer op = 0; op < numOps; ++op ) @@ -273,7 +174,9 @@ class MultivariableTableFunctionStaticKernel /** * @brief interpolate all operators values and derivatives at a given point * The algoritm is based on http://dx.doi.org/10.1090/S0025-5718-1988-0917826-0 - * + * @tparam IN_ARRAY type of input array of coordinates + * @tparam OUT_ARRAY type of output array of values + * @tparam OUT_2D_ARRAY type of output array of derivatives * @param[in] axisCoordinates coordinates of a point * @param[in] hypercubeData data of target hypercube * @param[in] axisLows array of left coordinates of target axis intervals @@ -308,7 +211,6 @@ class MultivariableTableFunctionStaticKernel for( integer i = 0; i < numDims; ++i ) { - for( integer j = 0; j < pwr; ++j ) { for( integer op = 0; op < numOps; ++op ) @@ -346,6 +248,7 @@ class MultivariableTableFunctionStaticKernel } } +protected: // inputs : table discretization data /// Array [numDims] of axis minimum values @@ -367,26 +270,8 @@ class MultivariableTableFunctionStaticKernel /// Array [numDims] of hypercube index mult factors for each axis arrayView1d< globalIndex const > m_axisHypercubeMults; - - // inputs: operator sample data - - /// Main table data stored per hypercube: all values required for interpolation withing give hypercube are stored contiguously - arrayView1d< real64 const > m_hypercubeData; - - // inputs: where to interpolate - - /// Coordinates in numDims-dimensional space where interpolation is requested - arrayView1d< real64 const > m_coordinates; - - // outputs - - /// Interpolated values - arrayView1d< real64 > m_values; - - /// /// Interpolated derivatives - arrayView1d< real64 > m_derivatives; }; } /* namespace geos */ -#endif /* GEOS_FUNCTIONS_MULTIVARIABLETABLEFUNCTIONKERNELS_HPP_ */ +#endif /* GEOS_FUNCTIONS_MULTILINEARINTERPOLATORBASEKERNELS_HPP_ */ diff --git a/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp new file mode 100644 index 00000000000..41b212970a9 --- /dev/null +++ b/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp @@ -0,0 +1,185 @@ +/* + * ------------------------------------------------------------------------------------------------------------ + * SPDX-License-Identifier: LGPL-2.1-only + * + * Copyright (c) 2016-2024 Lawrence Livermore National Security LLC + * Copyright (c) 2018-2024 Total, S.A + * Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University + * Copyright (c) 2023-2024 Chevron + * Copyright (c) 2019- GEOS/GEOSX Contributors + * All rights reserved + * + * See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. + * ------------------------------------------------------------------------------------------------------------ + */ + +/** + * @file MultilinearInterpolatorStaticKernels.hpp + */ + +#ifndef GEOS_FUNCTIONS_MULTILINEARINTERPOLATORSTATICKERNELS_HPP_ +#define GEOS_FUNCTIONS_MULTILINEARINTERPOLATORSTATICKERNELS_HPP_ + +#include "MultilinearInterpolatorBaseKernels.hpp" + +namespace geos +{ +/** + * @class MultilinearInterpolatorStaticKernel + * + * A class for multilinear piecewise interpolation with static storage + * All functions are interpolated using the same uniformly discretized space + * + * @tparam NUM_DIMS number of dimensions (inputs) + * @tparam NUM_OPS number of interpolated functions (outputs) + */ +template< integer NUM_DIMS, integer NUM_OPS > +class MultilinearInterpolatorStaticKernel : public MultilinearInterpolatorBaseKernel +{ +public: + using MultilinearInterpolatorBaseKernel::numDims; + using MultilinearInterpolatorBaseKernel::numOps; + using MultilinearInterpolatorBaseKernel::numVerts; + using MultilinearInterpolatorBaseKernel::m_axisMinimums; + using MultilinearInterpolatorBaseKernel::m_axisMaximums; + using MultilinearInterpolatorBaseKernel::m_axisPoints; + using MultilinearInterpolatorBaseKernel::m_axisSteps; + using MultilinearInterpolatorBaseKernel::m_axisStepInvs; + using MultilinearInterpolatorBaseKernel::m_axisHypercubeMults; + + /** + * @brief Construct a new Multilinear Interpolator Static Kernel object + * + * @param[in] axisMinimums minimum coordinate for each axis + * @param[in] axisMaximums maximum coordinate for each axis + * @param[in] axisPoints number of discretization points between minimum and maximum for each axis + * @param[in] axisSteps axis interval lengths (axes are discretized uniformly) + * @param[in] axisStepInvs inversions of axis interval lengths (axes are discretized uniformly) + * @param[in] axisHypercubeMults hypercube index mult factors for each axis + * @param[in] hypercubeData table data stored per hypercube + */ + MultilinearInterpolatorStaticKernel( arrayView1d< real64 const > const & axisMinimums, + arrayView1d< real64 const > const & axisMaximums, + arrayView1d< integer const > const & axisPoints, + arrayView1d< real64 const > const & axisSteps, + arrayView1d< real64 const > const & axisStepInvs, + arrayView1d< globalIndex const > const & axisHypercubeMults, + arrayView1d< real64 const > const & hypercubeData ): + MultilinearInterpolatorBaseKernel( axisMinimums, + axisMaximums, + axisPoints, + axisSteps, + axisStepInvs, + axisHypercubeMults), + m_hypercubeData ( hypercubeData ) + {}; + +/** + * @brief interpolate all operators at a given point + * + * @param[in] coordinates point coordinates + * @param[out] values interpolated operator values + */ + template< typename IN_ARRAY, typename OUT_ARRAY > + GEOS_HOST_DEVICE + void + compute( IN_ARRAY const & coordinates, + OUT_ARRAY && values ) const + { + globalIndex hypercubeIndex = 0; + real64 axisLows[numDims]; + real64 axisMults[numDims]; + + for( int i = 0; i < numDims; ++i ) + { + integer const axisIndex = this->template getAxisIntervalIndexLowMult( coordinates[i], + m_axisMinimums[i], m_axisMaximums[i], + m_axisSteps[i], m_axisStepInvs[i], m_axisPoints[i], + axisLows[i], axisMults[i] ); + hypercubeIndex += axisIndex * m_axisHypercubeMults[i]; + } + + this->template interpolatePoint( coordinates, + getHypercubeData( hypercubeIndex ), + &axisLows[0], + &m_axisStepInvs[0], + values ); + } + + /** + * @brief interpolate all operators and compute their derivatives at a given point + * + * @tparam IN_ARRAY type of input array of coordinates + * @tparam OUT_ARRAY type of output array of values + * @tparam OUT_2D_ARRAY type of output array of derivatives + * @param[in] coordinates point coordinates + * @param[out] values interpolated operator values + * @param[out] derivatives derivatives of interpolated operators + */ + template< typename IN_ARRAY, typename OUT_ARRAY, typename OUT_2D_ARRAY > + GEOS_HOST_DEVICE + void + compute( IN_ARRAY const & coordinates, + OUT_ARRAY && values, + OUT_2D_ARRAY && derivatives ) const + { + globalIndex hypercubeIndex = 0; + real64 axisLows[numDims]; + real64 axisMults[numDims]; + + for( int i = 0; i < numDims; ++i ) + { + integer const axisIndex = this->getAxisIntervalIndexLowMult(coordinates[i], + m_axisMinimums[i], m_axisMaximums[i], + m_axisSteps[i], m_axisStepInvs[i], m_axisPoints[i], + axisLows[i], axisMults[i] ); + hypercubeIndex += axisIndex * m_axisHypercubeMults[i]; + } + + this->template interpolatePointWithDerivatives( coordinates, + getHypercubeData( hypercubeIndex ), + &axisLows[0], &axisMults[0], + &m_axisStepInvs[0], + values, + derivatives ); + + } + +protected: + + /** + * @brief Get pointer to hypercube data + * + * @param[in] hypercubeIndex + * @return pointer to hypercube data + */ + GEOS_HOST_DEVICE + inline + real64 const * + getHypercubeData( globalIndex const hypercubeIndex ) const + { + return &m_hypercubeData[hypercubeIndex * numVerts * numOps]; + } + + // inputs: operator sample data + + /// Main table data stored per hypercube: all values required for interpolation withing give hypercube are stored contiguously + arrayView1d< real64 const > m_hypercubeData; + + // inputs: where to interpolate + + /// Coordinates in numDims-dimensional space where interpolation is requested + arrayView1d< real64 const > m_coordinates; + + // outputs + + /// Interpolated values + arrayView1d< real64 > m_values; + + /// /// Interpolated derivatives + arrayView1d< real64 > m_derivatives; +}; + +} /* namespace geos */ + +#endif /* GEOS_FUNCTIONS_MULTILINEARINTERPOLATORSTATICKERNELS_HPP_ */ diff --git a/src/coreComponents/functions/MultivariableTableFunction.hpp b/src/coreComponents/functions/MultivariableTableFunction.hpp index fd6e99c891d..e3c2819ad9f 100644 --- a/src/coreComponents/functions/MultivariableTableFunction.hpp +++ b/src/coreComponents/functions/MultivariableTableFunction.hpp @@ -32,7 +32,7 @@ namespace geos * @class MultivariableTableFunction * * An interface class for multivariable table function (function with multiple inputs and outputs) with uniform discretization - * Prepares input data for MultivariableStaticInterpolatorKernel, which performes actual interpolation + * Prepares input data for MultilinearInterpolatorStaticKernel, which performes actual interpolation */ class MultivariableTableFunction : public FunctionBase diff --git a/src/coreComponents/functions/unitTests/testFunctions.cpp b/src/coreComponents/functions/unitTests/testFunctions.cpp index 33050f651ef..499162b065e 100644 --- a/src/coreComponents/functions/unitTests/testFunctions.cpp +++ b/src/coreComponents/functions/unitTests/testFunctions.cpp @@ -20,7 +20,7 @@ #include "functions/FunctionBase.hpp" #include "functions/TableFunction.hpp" #include "functions/MultivariableTableFunction.hpp" -#include "functions/MultivariableTableFunctionKernels.hpp" +#include "functions/MultilinearInterpolatorStaticKernels.hpp" //#include "mainInterface/GeosxState.hpp" #ifdef GEOS_USE_MATHPRESSO @@ -643,7 +643,7 @@ void testMutivariableFunction( MultivariableTableFunction & function, arrayView2d< real64 > evaluatedDerivativesView = evaluatedDerivatives.toView(); - MultivariableTableFunctionStaticKernel< NUM_DIMS, NUM_OPS > kernel( function.getAxisMinimums(), + MultilinearInterpolatorStaticKernel< NUM_DIMS, NUM_OPS > kernel( function.getAxisMinimums(), function.getAxisMaximums(), function.getAxisPoints(), function.getAxisSteps(), diff --git a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp index 44ccbee7b8b..81e5eb0f65b 100644 --- a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp +++ b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp @@ -24,7 +24,7 @@ #include "common/DataTypes.hpp" #include "common/GEOS_RAJA_Interface.hpp" #include "constitutive/permeability/PermeabilityFields.hpp" -#include "functions/MultivariableTableFunctionKernels.hpp" +#include "functions/MultilinearInterpolatorStaticKernels.hpp" #include "mesh/ElementSubRegionBase.hpp" #include "mesh/ObjectManagerBase.hpp" #include "mesh/utilities/MeshMapUtilities.hpp" @@ -177,7 +177,7 @@ class OBLOperatorsKernel * @param[in] OBLOperatorsTable the OBL table function kernel */ OBLOperatorsKernel( ObjectManagerBase & subRegion, - MultivariableTableFunctionStaticKernel< numDofs, numOps > OBLOperatorsTable ) + MultilinearInterpolatorStaticKernel< numDofs, numOps > OBLOperatorsTable ) : m_OBLOperatorsTable( OBLOperatorsTable ), m_pressure( subRegion.getField< fields::flow::pressure >() ), @@ -224,7 +224,7 @@ class OBLOperatorsKernel private: // inputs - MultivariableTableFunctionStaticKernel< numDofs, numOps > m_OBLOperatorsTable; + MultilinearInterpolatorStaticKernel< numDofs, numOps > m_OBLOperatorsTable; // Views on primary variables and their updates arrayView1d< real64 const > m_pressure; @@ -272,7 +272,7 @@ class OBLOperatorsKernelFactory OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY > kernel( subRegion, - MultivariableTableFunctionStaticKernel< NUM_DIMS, NUM_OPS >( function.getAxisMinimums(), + MultilinearInterpolatorStaticKernel< NUM_DIMS, NUM_OPS >( function.getAxisMinimums(), function.getAxisMaximums(), function.getAxisPoints(), function.getAxisSteps(), From 9c9e28e718a80ceb0e52df19f1bf1a94c147d7ae Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Mon, 7 Oct 2024 15:02:53 +0200 Subject: [PATCH 03/42] Introduce multilinear adaptive interpolation kernel --- ...MultilinearInterpolatorAdaptiveKernels.hpp | 194 ++++++++++++++++++ .../MultilinearInterpolatorBaseKernels.hpp | 129 ++++++++++-- .../MultilinearInterpolatorStaticKernels.hpp | 90 +------- 3 files changed, 319 insertions(+), 94 deletions(-) create mode 100644 src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp diff --git a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp new file mode 100644 index 00000000000..d8284dde614 --- /dev/null +++ b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp @@ -0,0 +1,194 @@ +/* + * ------------------------------------------------------------------------------------------------------------ + * SPDX-License-Identifier: LGPL-2.1-only + * + * Copyright (c) 2016-2024 Lawrence Livermore National Security LLC + * Copyright (c) 2018-2024 Total, S.A + * Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University + * Copyright (c) 2023-2024 Chevron + * Copyright (c) 2019- GEOS/GEOSX Contributors + * All rights reserved + * + * See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. + * ------------------------------------------------------------------------------------------------------------ + */ + +/** + * @file MultilinearInterpolatorAdaptiveKernels.hpp + */ + +#ifndef GEOS_FUNCTIONS_MULTILINEARINTERPOLATORADAPTIVEKERNELS_HPP_ +#define GEOS_FUNCTIONS_MULTILINEARINTERPOLATORADAPTIVEKERNELS_HPP_ + +#include +#include "MultilinearInterpolatorBaseKernels.hpp" + +namespace geos +{ +/** + * @class KernelWrapper + * + * + */ + +/** + * @class MultilinearInterpolatorAdaptiveKernel + * + * A class for multilinear piecewise interpolation with access to exact function evaluator + * All functions are interpolated using the same uniformly discretized space + * + * @tparam NUM_DIMS number of dimensions (inputs) + * @tparam NUM_OPS number of interpolated functions (outputs) + */ +template< integer NUM_DIMS, integer NUM_OPS > +class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBaseKernel +{ +public: + using MultilinearInterpolatorBaseKernel::numDims; + using MultilinearInterpolatorBaseKernel::numOps; + using MultilinearInterpolatorBaseKernel::numVerts; + using MultilinearInterpolatorBaseKernel::m_axisMinimums; + using MultilinearInterpolatorBaseKernel::m_axisMaximums; + using MultilinearInterpolatorBaseKernel::m_axisPoints; + using MultilinearInterpolatorBaseKernel::m_axisSteps; + using MultilinearInterpolatorBaseKernel::m_axisStepInvs; + using MultilinearInterpolatorBaseKernel::m_axisHypercubeMults; + using MultilinearInterpolatorBaseKernel::m_axisPointMults; + + /** + * @brief Construct a new Multilinear Interpolator Adaptive Kernel object + * + * @param[in] axisMinimums minimum coordinate for each axis + * @param[in] axisMaximums maximum coordinate for each axis + * @param[in] axisPoints number of discretization points between minimum and maximum for each axis + * @param[in] axisSteps axis interval lengths (axes are discretized uniformly) + * @param[in] axisStepInvs inversions of axis interval lengths (axes are discretized uniformly) + * @param[in] axisHypercubeMults hypercube index mult factors for each axis + */ + MultilinearInterpolatorAdaptiveKernel( array1d< real64 > const & axisMinimums, + array1d< real64 > const & axisMaximums, + array1d< integer > const & axisPoints, + array1d< real64 > const & axisSteps, + array1d< real64 > const & axisStepInvs, + array1d< globalIndex > const & axisHypercubeMults ): + MultilinearInterpolatorBaseKernel( axisMinimums, + axisMaximums, + axisPoints, + axisSteps, + axisStepInvs, + axisHypercubeMults) + {}; +protected: + /** + * @brief Get values of operators at a given point + * Provide a reference to correct location in the adaptive point storage. + * If the point is not found, compute it first, and then return the reference. + * + * @param[in] pointIndex index of point + * @return operator values at given point + */ + GEOS_HOST_DEVICE + stackArray1d const & + getPointData(globalIndex const pointIndex) + { + auto item = m_pointData.find(pointIndex); + if (item == m_pointData.end()) + { + stackArray1d newPoint; + newPoint[0] = 1.; + m_pointData[pointIndex] = newPoint; + return m_pointData.at(pointIndex); + } + else + return item->second; + } + /** + * @brief Get indexes of all vertices for given hypercube + * + * @param[in] hypercubeIndex index of the hyporcube + * @param[out] hypercubePoints indexes of all vertices of hypercube + */ + GEOS_HOST_DEVICE + inline + void + getHypercubePoints( globalIndex const hypercubeIndex, + stackArray1d& hypercubePoints ) const + { + globalIndex remainderIdx = hypercubeIndex; + integer pwr = numVerts; + + for (integer i = 0; i < numVerts; ++i) + hypercubePoints[i] = 0; + + for (integer i = 0; i < numDims; ++i) + { + globalIndex axisIdx = remainderIdx / m_axisHypercubeMults[i]; + remainderIdx = remainderIdx % m_axisHypercubeMults[i]; + pwr /= 2; + + for (integer j = 0; j < numVerts; ++j) + { + integer zeroOrOne = (j / pwr) % 2; + hypercubePoints[j] += (axisIdx + zeroOrOne) * m_axisPointMults[i]; + } + } + } + /** + * @brief Get pointer to hypercube data + * + * @param[in] hypercubeIndex + * @return pointer to hypercube data + */ + GEOS_HOST_DEVICE + inline + real64* + getHypercubeData( globalIndex const hypercubeIndex ) override + { + auto item = m_hypercubeData.find(hypercubeIndex); + if (item == m_hypercubeData.end()) + { + stackArray1d points (numVerts); + stackArray1d newHypercube; + + this->getHypercubePoints(hypercubeIndex, points); + + for (integer i = 0; i < numVerts; ++i) + { + // obtain point data and copy it to hypercube data + auto const & pData = this->getPointData(points[i]); + for (integer op = 0; op < numOps; op++) + { + newHypercube[i * numOps + op] = pData[op]; + } + } + m_hypercubeData[hypercubeIndex] = newHypercube; + return m_hypercubeData[hypercubeIndex].data(); + } + else + return item->second.data(); + } + + /** + * @brief adaptive point storage: the values of operators at requested supporting points + * Storage is grown dynamically in the process of simulation. + * Only supporting points that are required for interpolation are computed and added + * + */ + unordered_map> m_pointData; + + /** + * @brief adaptive hypercube storage: the values of operators at every vertex of reqested hypercubes + * Storage is grown dynamically in the process of simulation + * Only hypercubes that are required for interpolation are computed and added + * + * In fact it is an excess storage used to reduce memory accesses during interpolation. + * Here all values of all vertexes of requested hypercube are stored consecutevely and are accessed via a single index + * Usage of point_data for interpolation directly would require N_VERTS memory accesses (>1000 accesses for 10-dimensional space) + * * + */ + unordered_map> m_hypercubeData; +}; + +} /* namespace geos */ + +#endif /* GEOS_FUNCTIONS_MULTILINEARINTERPOLATORADAPTIVEKERNELS_HPP_ */ diff --git a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp index ad4a2a3e244..fbfc06530ce 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp @@ -59,13 +59,21 @@ class MultilinearInterpolatorBaseKernel arrayView1d< real64 const > const & axisSteps, arrayView1d< real64 const > const & axisStepInvs, arrayView1d< globalIndex const > const & axisHypercubeMults): - m_axisMinimums ( axisMinimums ), - m_axisMaximums ( axisMaximums ), - m_axisPoints ( axisPoints ), - m_axisSteps ( axisSteps ), - m_axisStepInvs ( axisStepInvs ), - m_axisHypercubeMults ( axisHypercubeMults ) - {} + m_axisMinimums(axisMinimums), + m_axisMaximums(axisMaximums), + m_axisPoints(axisPoints), + m_axisSteps(axisSteps), + m_axisStepInvs(axisStepInvs), + m_axisHypercubeMults(axisHypercubeMults), + m_axisPointMults(numDims) + { + // fill remaining properties + m_axisPointMults[numDims - 1] = 1; + for (integer i = numDims - 2; i >= 0; --i) + { + m_axisPointMults[i] = m_axisPointMults[i + 1] * m_axisPoints[i + 1]; + } + } /** * @brief Get the interval index, low and mult values for a given axis coordinate @@ -247,29 +255,124 @@ class MultilinearInterpolatorBaseKernel } } } + /** + * @brief interpolate all operators at a given point + * + * @param[in] coordinates point coordinates + * @param[out] values interpolated operator values + */ + template< typename IN_ARRAY, typename OUT_ARRAY > + GEOS_HOST_DEVICE + void + compute( IN_ARRAY const & coordinates, + OUT_ARRAY && values ) const + { + globalIndex hypercubeIndex = 0; + real64 axisLows[numDims]; + real64 axisMults[numDims]; + + for( int i = 0; i < numDims; ++i ) + { + integer const axisIndex = getAxisIntervalIndexLowMult( coordinates[i], + m_axisMinimums[i], m_axisMaximums[i], + m_axisSteps[i], m_axisStepInvs[i], m_axisPoints[i], + axisLows[i], axisMults[i] ); + hypercubeIndex += axisIndex * m_axisHypercubeMults[i]; + } + + interpolatePoint( coordinates, + getHypercubeData( hypercubeIndex ), + &axisLows[0], + &m_axisStepInvs[0], + values ); + } + + /** + * @brief interpolate all operators and compute their derivatives at a given point + * + * @tparam IN_ARRAY type of input array of coordinates + * @tparam OUT_ARRAY type of output array of values + * @tparam OUT_2D_ARRAY type of output array of derivatives + * @param[in] coordinates point coordinates + * @param[out] values interpolated operator values + * @param[out] derivatives derivatives of interpolated operators + */ + template< typename IN_ARRAY, typename OUT_ARRAY, typename OUT_2D_ARRAY > + GEOS_HOST_DEVICE + void + compute( IN_ARRAY const & coordinates, + OUT_ARRAY && values, + OUT_2D_ARRAY && derivatives ) const + { + globalIndex hypercubeIndex = 0; + real64 axisLows[numDims]; + real64 axisMults[numDims]; + for( int i = 0; i < numDims; ++i ) + { + integer const axisIndex = this->getAxisIntervalIndexLowMult(coordinates[i], + m_axisMinimums[i], m_axisMaximums[i], + m_axisSteps[i], m_axisStepInvs[i], m_axisPoints[i], + axisLows[i], axisMults[i] ); + hypercubeIndex += axisIndex * m_axisHypercubeMults[i]; + } + + interpolatePointWithDerivatives( coordinates, + getHypercubeData( hypercubeIndex ), + &axisLows[0], &axisMults[0], + &m_axisStepInvs[0], + values, + derivatives ); + } protected: + /** + * @brief Get pointer to hypercube data + * + * @param[in] hypercubeIndex + * @return pointer to hypercube data + */ + virtual + GEOS_HOST_DEVICE + inline + real64 const * + getHypercubeData( globalIndex const hypercubeIndex ) const + { + return nullptr; + } + + virtual + GEOS_HOST_DEVICE + inline + real64 * + getHypercubeData( globalIndex const hypercubeIndex ) + { + return nullptr; + } + // inputs : table discretization data /// Array [numDims] of axis minimum values - arrayView1d< real64 const > m_axisMinimums; + arrayView1d< real64 const > const m_axisMinimums; /// Array [numDims] of axis maximum values - arrayView1d< real64 const > m_axisMaximums; + arrayView1d< real64 const > const m_axisMaximums; /// Array [numDims] of axis discretization points - arrayView1d< integer const > m_axisPoints; + arrayView1d< integer const > const m_axisPoints; // inputs : service data derived from table discretization data /// Array [numDims] of axis interval lengths (axes are discretized uniformly) - arrayView1d< real64 const > m_axisSteps; + arrayView1d< real64 const > const m_axisSteps; /// Array [numDims] of inversions of axis interval lengths (axes are discretized uniformly) - arrayView1d< real64 const > m_axisStepInvs; + arrayView1d< real64 const > const m_axisStepInvs; /// Array [numDims] of hypercube index mult factors for each axis - arrayView1d< globalIndex const > m_axisHypercubeMults; + arrayView1d< globalIndex const > const m_axisHypercubeMults; + + /// Array [numDims] of point index mult factors for each axis + array1d< globalIndex > const m_axisPointMults; }; } /* namespace geos */ diff --git a/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp index 41b212970a9..a7832bea32c 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp @@ -58,13 +58,13 @@ class MultilinearInterpolatorStaticKernel : public MultilinearInterpolatorBaseKe * @param[in] axisHypercubeMults hypercube index mult factors for each axis * @param[in] hypercubeData table data stored per hypercube */ - MultilinearInterpolatorStaticKernel( arrayView1d< real64 const > const & axisMinimums, - arrayView1d< real64 const > const & axisMaximums, - arrayView1d< integer const > const & axisPoints, - arrayView1d< real64 const > const & axisSteps, - arrayView1d< real64 const > const & axisStepInvs, - arrayView1d< globalIndex const > const & axisHypercubeMults, - arrayView1d< real64 const > const & hypercubeData ): + MultilinearInterpolatorStaticKernel(arrayView1d< real64 const > const & axisMinimums, + arrayView1d< real64 const > const & axisMaximums, + arrayView1d< integer const > const & axisPoints, + arrayView1d< real64 const > const & axisSteps, + arrayView1d< real64 const > const & axisStepInvs, + arrayView1d< globalIndex const > const & axisHypercubeMults, + arrayView1d< real64 const > const & hypercubeData ): MultilinearInterpolatorBaseKernel( axisMinimums, axisMaximums, axisPoints, @@ -73,78 +73,6 @@ class MultilinearInterpolatorStaticKernel : public MultilinearInterpolatorBaseKe axisHypercubeMults), m_hypercubeData ( hypercubeData ) {}; - -/** - * @brief interpolate all operators at a given point - * - * @param[in] coordinates point coordinates - * @param[out] values interpolated operator values - */ - template< typename IN_ARRAY, typename OUT_ARRAY > - GEOS_HOST_DEVICE - void - compute( IN_ARRAY const & coordinates, - OUT_ARRAY && values ) const - { - globalIndex hypercubeIndex = 0; - real64 axisLows[numDims]; - real64 axisMults[numDims]; - - for( int i = 0; i < numDims; ++i ) - { - integer const axisIndex = this->template getAxisIntervalIndexLowMult( coordinates[i], - m_axisMinimums[i], m_axisMaximums[i], - m_axisSteps[i], m_axisStepInvs[i], m_axisPoints[i], - axisLows[i], axisMults[i] ); - hypercubeIndex += axisIndex * m_axisHypercubeMults[i]; - } - - this->template interpolatePoint( coordinates, - getHypercubeData( hypercubeIndex ), - &axisLows[0], - &m_axisStepInvs[0], - values ); - } - - /** - * @brief interpolate all operators and compute their derivatives at a given point - * - * @tparam IN_ARRAY type of input array of coordinates - * @tparam OUT_ARRAY type of output array of values - * @tparam OUT_2D_ARRAY type of output array of derivatives - * @param[in] coordinates point coordinates - * @param[out] values interpolated operator values - * @param[out] derivatives derivatives of interpolated operators - */ - template< typename IN_ARRAY, typename OUT_ARRAY, typename OUT_2D_ARRAY > - GEOS_HOST_DEVICE - void - compute( IN_ARRAY const & coordinates, - OUT_ARRAY && values, - OUT_2D_ARRAY && derivatives ) const - { - globalIndex hypercubeIndex = 0; - real64 axisLows[numDims]; - real64 axisMults[numDims]; - - for( int i = 0; i < numDims; ++i ) - { - integer const axisIndex = this->getAxisIntervalIndexLowMult(coordinates[i], - m_axisMinimums[i], m_axisMaximums[i], - m_axisSteps[i], m_axisStepInvs[i], m_axisPoints[i], - axisLows[i], axisMults[i] ); - hypercubeIndex += axisIndex * m_axisHypercubeMults[i]; - } - - this->template interpolatePointWithDerivatives( coordinates, - getHypercubeData( hypercubeIndex ), - &axisLows[0], &axisMults[0], - &m_axisStepInvs[0], - values, - derivatives ); - - } - protected: /** @@ -156,7 +84,7 @@ class MultilinearInterpolatorStaticKernel : public MultilinearInterpolatorBaseKe GEOS_HOST_DEVICE inline real64 const * - getHypercubeData( globalIndex const hypercubeIndex ) const + getHypercubeData( globalIndex const hypercubeIndex ) const override { return &m_hypercubeData[hypercubeIndex * numVerts * numOps]; } @@ -164,7 +92,7 @@ class MultilinearInterpolatorStaticKernel : public MultilinearInterpolatorBaseKe // inputs: operator sample data /// Main table data stored per hypercube: all values required for interpolation withing give hypercube are stored contiguously - arrayView1d< real64 const > m_hypercubeData; + arrayView1d< real64 const > const m_hypercubeData; // inputs: where to interpolate From 585337f753d3327683f20dd0e2784be685506857 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Mon, 7 Oct 2024 16:17:42 +0200 Subject: [PATCH 04/42] Draft of adaptive multilinear interpolator test --- ...MultilinearInterpolatorAdaptiveKernels.hpp | 20 ++- .../MultilinearInterpolatorBaseKernels.hpp | 38 +++++- .../functions/PythonFunction.hpp | 121 ++++++++++++++++++ .../functions/unitTests/testFunctions.cpp | 84 +++++++++++- 4 files changed, 252 insertions(+), 11 deletions(-) create mode 100644 src/coreComponents/functions/PythonFunction.hpp diff --git a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp index d8284dde614..9be8ca70a54 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp @@ -54,6 +54,7 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase using MultilinearInterpolatorBaseKernel::m_axisStepInvs; using MultilinearInterpolatorBaseKernel::m_axisHypercubeMults; using MultilinearInterpolatorBaseKernel::m_axisPointMults; + using MultilinearInterpolatorBaseKernel::m_coordinates; /** * @brief Construct a new Multilinear Interpolator Adaptive Kernel object @@ -70,13 +71,15 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase array1d< integer > const & axisPoints, array1d< real64 > const & axisSteps, array1d< real64 > const & axisStepInvs, - array1d< globalIndex > const & axisHypercubeMults ): + array1d< globalIndex > const & axisHypercubeMults, + const PythonFunction* evalFunc ): MultilinearInterpolatorBaseKernel( axisMinimums, axisMaximums, axisPoints, axisSteps, axisStepInvs, - axisHypercubeMults) + axisHypercubeMults), + m_evalFunc(evalFunc) {}; protected: /** @@ -95,7 +98,8 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase if (item == m_pointData.end()) { stackArray1d newPoint; - newPoint[0] = 1.; + this->getPointCoordinates(pointIndex, m_coordinates); + m_evalFunc->evaluate(m_coordinates, newPoint); m_pointData[pointIndex] = newPoint; return m_pointData.at(pointIndex); } @@ -168,15 +172,17 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase return item->second.data(); } - /** + /** + * @brief wrapper providing interface to Python function + */ + const PythonFunction* m_evalFunc; + /** * @brief adaptive point storage: the values of operators at requested supporting points * Storage is grown dynamically in the process of simulation. * Only supporting points that are required for interpolation are computed and added - * */ unordered_map> m_pointData; - - /** + /** * @brief adaptive hypercube storage: the values of operators at every vertex of reqested hypercubes * Storage is grown dynamically in the process of simulation * Only hypercubes that are required for interpolation are computed and added diff --git a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp index fbfc06530ce..83a97156ac7 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp @@ -65,7 +65,8 @@ class MultilinearInterpolatorBaseKernel m_axisSteps(axisSteps), m_axisStepInvs(axisStepInvs), m_axisHypercubeMults(axisHypercubeMults), - m_axisPointMults(numDims) + m_axisPointMults(numDims), + m_coordinates(numDims) { // fill remaining properties m_axisPointMults[numDims - 1] = 1; @@ -326,7 +327,7 @@ class MultilinearInterpolatorBaseKernel } protected: /** - * @brief Get pointer to hypercube data + * @brief Get const pointer to hypercube data * * @param[in] hypercubeIndex * @return pointer to hypercube data @@ -339,7 +340,12 @@ class MultilinearInterpolatorBaseKernel { return nullptr; } - + /** + * @brief Get pointer to hypercube data + * + * @param[in] hypercubeIndex + * @return pointer to hypercube data + */ virtual GEOS_HOST_DEVICE inline @@ -348,6 +354,27 @@ class MultilinearInterpolatorBaseKernel { return nullptr; } + /** + * @brief Get coordinates of point given by index + * + * @param[in] pointIndex point's index + * @return pointer to hypercube data + */ + virtual + GEOS_HOST_DEVICE + inline + void + getPointCoordinates(globalIndex pointIndex, stackArray1d & coordinates) + { + globalIndex axisIdx, remainderIdx = pointIndex; + for (integer i = 0; i < numDims; ++i) + { + axisIdx = remainderIdx / m_axisPointMults[i]; + remainderIdx = remainderIdx % m_axisPointMults[i]; + coordinates[i] = m_axisMinimums[i] + m_axisSteps[i] * axisIdx; + } + } + // inputs : table discretization data @@ -373,6 +400,11 @@ class MultilinearInterpolatorBaseKernel /// Array [numDims] of point index mult factors for each axis array1d< globalIndex > const m_axisPointMults; + + // inputs: where to interpolate + + /// Coordinates in numDims-dimensional space where interpolation is requested + stackArray1d< real64, numDims > m_coordinates; }; } /* namespace geos */ diff --git a/src/coreComponents/functions/PythonFunction.hpp b/src/coreComponents/functions/PythonFunction.hpp new file mode 100644 index 00000000000..e52ad89e886 --- /dev/null +++ b/src/coreComponents/functions/PythonFunction.hpp @@ -0,0 +1,121 @@ +/* + * ------------------------------------------------------------------------------------------------------------ + * SPDX-License-Identifier: LGPL-2.1-only + * + * Copyright (c) 2016-2024 Lawrence Livermore National Security LLC + * Copyright (c) 2018-2024 Total, S.A + * Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University + * Copyright (c) 2023-2024 Chevron + * Copyright (c) 2019- GEOS/GEOSX Contributors + * All rights reserved + * + * See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. + * ------------------------------------------------------------------------------------------------------------ + */ + +/** + * @file PythonFunction.hpp + */ + +#ifndef GEOS_FUNCTIONS_PYTHONFUNCTION_HPP_ +#define GEOS_FUNCTIONS_PYTHONFUNCTION_HPP_ + +#include + +namespace geos +{ + +template< integer NUM_DIMS, integer NUM_OPS > +class PythonFunction +{ +public: + /// Compile time value for the number of table dimensions (inputs) + static constexpr integer numDims = NUM_DIMS; + + /// Compile time value for the number of operators (interpolated functions, outputs) + static constexpr integer numOps = NUM_OPS; + + /// Python function reference to be called in evaluate + mutable PyObject* py_evaluate_func = nullptr; + + PythonFunction(): py_evaluate_func(nullptr) + { + // Initialize Python if needed (ensure Python interpreter is initialized) + if (!Py_IsInitialized()) + Py_Initialize(); + } + + ~PythonFunction() + { + Py_XDECREF(py_evaluate_func); // Decrement reference count of the function + if (Py_IsInitialized()) + { + Py_Finalize(); + } + } + + void setEvaluateFunction(PyObject* pyFunc) + { + if (PyCallable_Check(pyFunc)) + { + Py_XINCREF(pyFunc); // Increment reference count for the new function + Py_XDECREF(py_evaluate_func); // Decrement reference count of the old function + py_evaluate_func = pyFunc; // Assign the new function + } + else + { + throw std::runtime_error("Provided Python object is not callable."); + } + } + + GEOS_HOST_DEVICE + inline + void + evaluate(const stackArray1d& state, stackArray1d& values) const + { + if (py_evaluate_func && PyCallable_Check(py_evaluate_func)) + { + // Prepare Python arguments (state and values as lists) + PyObject* py_state = PyList_New(numDims); + PyObject* py_values = PyList_New(numOps); + + for (integer i = 0; i < numDims; ++i) { + PyList_SetItem(py_state, i, PyFloat_FromDouble(state[i])); + } + + for (integer i = 0; i < numOps; ++i) { + PyList_SetItem(py_values, i, PyFloat_FromDouble(values[i])); + } + + // Pack arguments into a tuple + PyObject* args = PyTuple_New(2); + PyTuple_SetItem(args, 0, py_state); + PyTuple_SetItem(args, 1, py_values); + + // Call the Python function + PyObject* result = PyObject_CallObject(py_evaluate_func, args); + + if (result == nullptr) { + PyErr_Print(); // Print Python error if any + throw std::runtime_error("Python function call failed."); + } else { + // Update values with results from Python function + for (integer i = 0; i < numOps; ++i) { + values[i] = PyFloat_AsDouble(PyList_GetItem(py_values, i)); + } + Py_DECREF(result); // Decrement reference count of result + } + + // Clean up references + Py_DECREF(args); + } + else + { + throw std::runtime_error("No valid Python function set or the function is not callable."); + } + } +}; + +} /* namespace geos */ + +#endif /* GEOS_FUNCTIONS_PYTHONFUNCTION_HPP_ */ \ No newline at end of file diff --git a/src/coreComponents/functions/unitTests/testFunctions.cpp b/src/coreComponents/functions/unitTests/testFunctions.cpp index 499162b065e..d9ea0e8f73c 100644 --- a/src/coreComponents/functions/unitTests/testFunctions.cpp +++ b/src/coreComponents/functions/unitTests/testFunctions.cpp @@ -13,14 +13,17 @@ * ------------------------------------------------------------------------------------------------------------ */ +#include #include "codingUtilities/UnitTestUtilities.hpp" #include "gtest/gtest.h" #include "mainInterface/initialization.hpp" #include "functions/FunctionManager.hpp" #include "functions/FunctionBase.hpp" #include "functions/TableFunction.hpp" +#include "functions/PythonFunction.hpp" #include "functions/MultivariableTableFunction.hpp" #include "functions/MultilinearInterpolatorStaticKernels.hpp" +#include "functions/MultilinearInterpolatorAdaptiveKernels.hpp" //#include "mainInterface/GeosxState.hpp" #ifdef GEOS_USE_MATHPRESSO @@ -650,7 +653,8 @@ void testMutivariableFunction( MultivariableTableFunction & function, function.getAxisStepInvs(), function.getAxisHypercubeMults(), function.getHypercubeData() - ); + ); + // Test values evaluation first forAll< geos::parallelDevicePolicy< > >( numElems, [=] GEOS_HOST_DEVICE ( localIndex const elemIndex ) @@ -886,6 +890,84 @@ TEST( FunctionTests, MultivariableTableFromFile ) testMutivariableFunction< nDims, nOps >( table_h, testCoordinates, testExpectedValues, testExpectedDerivatives ); } +PyObject* definePythonFunction() +{ + // Python code as a string + const char* pythonCode = R"( +def python_evaluate(state, values): + x1, x2, x3, x4, x5, x6 = state + # First result: product of sin and cos + values[0] = (math.sin(x1) * math.cos(x2) * math.sin(x3) * + math.cos(x4) * math.sin(x5) * math.cos(x6)) + # Second result: sum of sin and cos + values[1] = (math.sin(x1) + math.cos(x2) + math.sin(x3) + + math.cos(x4) + math.sin(x5) + math.cos(x6)) +)"; + + // Execute the Python code to define the function + PyObject* module = PyModule_Create(nullptr); + PyRun_SimpleString(pythonCode); + + // Retrieve the function by name + PyObject* mainModule = PyImport_AddModule("__main__"); + PyObject* func = PyObject_GetAttrString(mainModule, "python_evaluate"); + + if (func == nullptr || !PyCallable_Check(func)) { + PyErr_Print(); + throw std::runtime_error("Failed to define Python function."); + } + + return func; +} + +TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) +{ + constexpr integer nDims = 6; + constexpr integer nOps = 2; + constexpr integer nPts = 10; + + // Initialize Python interpreter + Py_Initialize(); + + // Create a PythonFunction object + PythonFunction func; + + // Define and set the Python function for the func object + PyObject* pyFunc = definePythonFunction(); + func.setEvaluateFunction(pyFunc); + + array1d< real64 > const axesMinimums ( nDims ); + array1d< real64 > const axesMaximums ( nDims ); + array1d< integer > const axesPoints ( nDims ); + array1d< real64 > const axisSteps( nDims ); + array1d< real64 > const axisStepInvs( nDims ); + array1d< globalIndex > const axisHypercubeMults( nDims ); + + for( integer dim = 0; dim < nDims; dim++ ) + { + axesMinimums[dim] = -M_PI; + axesMaximums[dim] = M_PI; + axesPoints[dim] = nPts; + axisSteps[dim] = (axesMaximums[dim] - axesMinimums[dim]) / (axesPoints[dim] - 1); + axisStepInvs[dim] = 1 / axisSteps[dim]; + } + + axisHypercubeMults[nDims - 1] = 1; + for( integer dim = nDims - 2; dim >= 0; --dim ) + { + axisHypercubeMults[dim] = axisHypercubeMults[dim + 1] * (axesPoints[dim + 1] - 1); + } + + MultilinearInterpolatorAdaptiveKernel< nDims, nOps > kernel( axesMinimums, + axesMaximums, + axesPoints, + axisSteps, + axisStepInvs, + axisHypercubeMults, + &func ); + + Py_Finalize(); +} // The `ENUM_STRING` implementation relies on consistency between the order of the `enum`, // and the order of the `string` array provided. Since this consistency is not enforced, it can be corrupted anytime. From 3d931f14290759be39b1e3e92e07132c146c4ec2 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Tue, 8 Oct 2024 15:16:00 +0200 Subject: [PATCH 05/42] Introduce convergence test for multilinear adaptive interpolator --- ...MultilinearInterpolatorAdaptiveKernels.hpp | 14 +- .../MultilinearInterpolatorBaseKernels.hpp | 20 +- .../MultilinearInterpolatorStaticKernels.hpp | 5 - .../functions/PythonFunction.hpp | 161 +++++++++++++-- .../functions/unitTests/testFunctions.cpp | 189 ++++++++++++++---- 5 files changed, 312 insertions(+), 77 deletions(-) diff --git a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp index 9be8ca70a54..444473eeef0 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp @@ -92,12 +92,12 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase */ GEOS_HOST_DEVICE stackArray1d const & - getPointData(globalIndex const pointIndex) + getPointData(globalIndex const pointIndex) const { auto item = m_pointData.find(pointIndex); if (item == m_pointData.end()) { - stackArray1d newPoint; + stackArray1d newPoint (numOps); this->getPointCoordinates(pointIndex, m_coordinates); m_evalFunc->evaluate(m_coordinates, newPoint); m_pointData[pointIndex] = newPoint; @@ -145,14 +145,14 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase */ GEOS_HOST_DEVICE inline - real64* - getHypercubeData( globalIndex const hypercubeIndex ) override + real64 const * + getHypercubeData( globalIndex const hypercubeIndex ) const override { auto item = m_hypercubeData.find(hypercubeIndex); if (item == m_hypercubeData.end()) { stackArray1d points (numVerts); - stackArray1d newHypercube; + stackArray1d newHypercube (numVerts * numOps); this->getHypercubePoints(hypercubeIndex, points); @@ -181,7 +181,7 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase * Storage is grown dynamically in the process of simulation. * Only supporting points that are required for interpolation are computed and added */ - unordered_map> m_pointData; + mutable unordered_map> m_pointData; /** * @brief adaptive hypercube storage: the values of operators at every vertex of reqested hypercubes * Storage is grown dynamically in the process of simulation @@ -192,7 +192,7 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase * Usage of point_data for interpolation directly would require N_VERTS memory accesses (>1000 accesses for 10-dimensional space) * * */ - unordered_map> m_hypercubeData; + mutable unordered_map> m_hypercubeData; }; } /* namespace geos */ diff --git a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp index 83a97156ac7..f316dbfbafb 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp @@ -147,7 +147,7 @@ class MultilinearInterpolatorBaseKernel real64 const * const hypercubeData, real64 const * const axisLows, real64 const * const axisStepInvs, - OUT_ARRAY && values ) const + OUT_ARRAY && values ) const { integer pwr = numVerts / 2; // distance between high and low values real64 workspace[numVerts][numOps]; @@ -327,19 +327,19 @@ class MultilinearInterpolatorBaseKernel } protected: /** - * @brief Get const pointer to hypercube data + * @brief Get pointer to hypercube data * * @param[in] hypercubeIndex * @return pointer to hypercube data */ - virtual + /*virtual GEOS_HOST_DEVICE inline - real64 const * - getHypercubeData( globalIndex const hypercubeIndex ) const + real64 * + getHypercubeData( globalIndex const hypercubeIndex ) { return nullptr; - } + }*/ /** * @brief Get pointer to hypercube data * @@ -349,8 +349,8 @@ class MultilinearInterpolatorBaseKernel virtual GEOS_HOST_DEVICE inline - real64 * - getHypercubeData( globalIndex const hypercubeIndex ) + real64 const * + getHypercubeData( globalIndex const hypercubeIndex ) const { return nullptr; } @@ -364,7 +364,7 @@ class MultilinearInterpolatorBaseKernel GEOS_HOST_DEVICE inline void - getPointCoordinates(globalIndex pointIndex, stackArray1d & coordinates) + getPointCoordinates(globalIndex pointIndex, stackArray1d & coordinates) const { globalIndex axisIdx, remainderIdx = pointIndex; for (integer i = 0; i < numDims; ++i) @@ -404,7 +404,7 @@ class MultilinearInterpolatorBaseKernel // inputs: where to interpolate /// Coordinates in numDims-dimensional space where interpolation is requested - stackArray1d< real64, numDims > m_coordinates; + mutable stackArray1d< real64, numDims > m_coordinates; }; } /* namespace geos */ diff --git a/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp index a7832bea32c..e1df688549a 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp @@ -94,11 +94,6 @@ class MultilinearInterpolatorStaticKernel : public MultilinearInterpolatorBaseKe /// Main table data stored per hypercube: all values required for interpolation withing give hypercube are stored contiguously arrayView1d< real64 const > const m_hypercubeData; - // inputs: where to interpolate - - /// Coordinates in numDims-dimensional space where interpolation is requested - arrayView1d< real64 const > m_coordinates; - // outputs /// Interpolated values diff --git a/src/coreComponents/functions/PythonFunction.hpp b/src/coreComponents/functions/PythonFunction.hpp index e52ad89e886..63006ada71d 100644 --- a/src/coreComponents/functions/PythonFunction.hpp +++ b/src/coreComponents/functions/PythonFunction.hpp @@ -38,7 +38,11 @@ class PythonFunction /// Python function reference to be called in evaluate mutable PyObject* py_evaluate_func = nullptr; - PythonFunction(): py_evaluate_func(nullptr) + /// Python function reference to be called for evaluation of derivatives + mutable PyObject* py_derivative_func = nullptr; + + PythonFunction(): py_evaluate_func(nullptr), + py_derivative_func(nullptr) { // Initialize Python if needed (ensure Python interpreter is initialized) if (!Py_IsInitialized()) @@ -47,15 +51,18 @@ class PythonFunction ~PythonFunction() { - Py_XDECREF(py_evaluate_func); // Decrement reference count of the function - if (Py_IsInitialized()) - { - Py_Finalize(); - } + // Decrement reference count for the evaluation function if set + if (py_evaluate_func) + Py_XDECREF(py_evaluate_func); + + // Decrement reference count for the derivative function if set (optional) + if (py_derivative_func) + Py_XDECREF(py_derivative_func); } - void setEvaluateFunction(PyObject* pyFunc) + void setEvaluateFunction(PyObject* pyFunc, PyObject* pyDerivativeFunc = nullptr) { + // Set the evaluation function (required) if (PyCallable_Check(pyFunc)) { Py_XINCREF(pyFunc); // Increment reference count for the new function @@ -64,14 +71,31 @@ class PythonFunction } else { - throw std::runtime_error("Provided Python object is not callable."); + throw std::runtime_error("Provided Python evaluation function is not callable."); + } + + // Set the derivative function (optional) + if (pyDerivativeFunc) + { + if (PyCallable_Check(pyDerivativeFunc)) + { + Py_XINCREF(pyDerivativeFunc); // Increment reference count for the new derivative function + Py_XDECREF(py_derivative_func); // Decrement reference count of the old derivative function + py_derivative_func = pyDerivativeFunc; // Assign the new derivative function + } + else + { + throw std::runtime_error("Provided Python derivative function is not callable."); + } } } + template< typename IN_ARRAY, typename OUT_ARRAY > GEOS_HOST_DEVICE inline void - evaluate(const stackArray1d& state, stackArray1d& values) const + evaluate( IN_ARRAY const & state, + OUT_ARRAY && values ) const { if (py_evaluate_func && PyCallable_Check(py_evaluate_func)) { @@ -79,14 +103,65 @@ class PythonFunction PyObject* py_state = PyList_New(numDims); PyObject* py_values = PyList_New(numOps); - for (integer i = 0; i < numDims; ++i) { + for (integer i = 0; i < numDims; ++i) PyList_SetItem(py_state, i, PyFloat_FromDouble(state[i])); - } - for (integer i = 0; i < numOps; ++i) { + for (integer i = 0; i < numOps; ++i) PyList_SetItem(py_values, i, PyFloat_FromDouble(values[i])); + + // Pack arguments into a tuple + PyObject* args = PyTuple_New(2); + PyTuple_SetItem(args, 0, py_state); + PyTuple_SetItem(args, 1, py_values); + + // Call the Python function + PyObject* result = PyObject_CallObject(py_evaluate_func, args); + + if (result == nullptr) + { + PyErr_Print(); // Print Python error if any + throw std::runtime_error("Python function call failed."); + } + else + { + // Update values with results from Python function + for (integer i = 0; i < numOps; ++i) + values[i] = PyFloat_AsDouble(PyList_GetItem(py_values, i)); + + Py_DECREF(result); // Decrement reference count of result } + // Clean up references + Py_DECREF(args); + } + else + { + throw std::runtime_error("No valid Python function set or the function is not callable."); + } + } + + template< typename IN_ARRAY, typename OUT_ARRAY, typename OUT_2D_ARRAY > + GEOS_HOST_DEVICE + inline + void + evaluate(IN_ARRAY const & state, + OUT_ARRAY && values, + OUT_2D_ARRAY && derivatives) const + { + // Values + if (py_evaluate_func && PyCallable_Check(py_evaluate_func)) + { + // Prepare Python arguments (state, values, and derivatives as lists) + PyObject* py_state = PyList_New(numDims); + PyObject* py_values = PyList_New(numOps); + + // Populate Python lists with initial values for state + for (integer i = 0; i < numDims; ++i) + PyList_SetItem(py_state, i, PyFloat_FromDouble(state[i])); + + for (integer i = 0; i < numOps; ++i) + PyList_SetItem(py_values, i, PyFloat_FromDouble(values[i])); + // Pack arguments into a tuple PyObject* args = PyTuple_New(2); PyTuple_SetItem(args, 0, py_state); @@ -95,14 +170,17 @@ class PythonFunction // Call the Python function PyObject* result = PyObject_CallObject(py_evaluate_func, args); - if (result == nullptr) { + if (result == nullptr) + { PyErr_Print(); // Print Python error if any throw std::runtime_error("Python function call failed."); - } else { + } + else + { // Update values with results from Python function - for (integer i = 0; i < numOps; ++i) { + for (integer i = 0; i < numOps; ++i) values[i] = PyFloat_AsDouble(PyList_GetItem(py_values, i)); - } + Py_DECREF(result); // Decrement reference count of result } @@ -113,6 +191,57 @@ class PythonFunction { throw std::runtime_error("No valid Python function set or the function is not callable."); } + + // Derivatives + if (py_derivative_func && PyCallable_Check(py_derivative_func)) + { + // Prepare Python arguments (state and derivatives as lists) + PyObject* py_state = PyList_New(numDims); + PyObject* py_derivatives = PyList_New(numOps); + + for (integer i = 0; i < numDims; ++i) + PyList_SetItem(py_state, i, PyFloat_FromDouble(state[i])); + + for (integer i = 0; i < numOps; ++i) + { + PyObject* py_derivative = PyList_New(numDims); + for (integer j = 0; j < numDims; ++j) + { + PyList_SetItem(py_derivative, j, PyFloat_FromDouble(derivatives(i, j))); + } + PyList_SetItem(py_derivatives, i, py_derivative); + } + + // Pack arguments into a tuple + PyObject* args = PyTuple_New(2); // Only two arguments for derivatives + PyTuple_SetItem(args, 0, py_state); + PyTuple_SetItem(args, 1, py_derivatives); + + // Call the Python derivative function + PyObject* result = PyObject_CallObject(py_derivative_func, args); + + if (result == nullptr) + { + PyErr_Print(); + throw std::runtime_error("Python derivative function call failed."); + } + else + { + // Update derivatives with results from Python function + for (integer i = 0; i < numOps; ++i) + { + PyObject* py_derivative = PyList_GetItem(py_derivatives, i); + for (integer j = 0; j < numDims; ++j) + { + derivatives(i, j) = PyFloat_AsDouble(PyList_GetItem(py_derivative, j)); + } + } + Py_DECREF(result); + } + + // Clean up references + Py_DECREF(args); + } } }; diff --git a/src/coreComponents/functions/unitTests/testFunctions.cpp b/src/coreComponents/functions/unitTests/testFunctions.cpp index d9ea0e8f73c..2d9cab50725 100644 --- a/src/coreComponents/functions/unitTests/testFunctions.cpp +++ b/src/coreComponents/functions/unitTests/testFunctions.cpp @@ -890,75 +890,88 @@ TEST( FunctionTests, MultivariableTableFromFile ) testMutivariableFunction< nDims, nOps >( table_h, testCoordinates, testExpectedValues, testExpectedDerivatives ); } -PyObject* definePythonFunction() +std::pair definePythonFunction() { - // Python code as a string const char* pythonCode = R"( +import math + def python_evaluate(state, values): x1, x2, x3, x4, x5, x6 = state - # First result: product of sin and cos + values[0] = (math.sin(x1) * math.cos(x2) * math.sin(x3) * math.cos(x4) * math.sin(x5) * math.cos(x6)) - # Second result: sum of sin and cos + values[1] = (math.sin(x1) + math.cos(x2) + math.sin(x3) + math.cos(x4) + math.sin(x5) + math.cos(x6)) + +def python_derivatives(state, derivatives): + x1, x2, x3, x4, x5, x6 = state + + derivatives[0][0] = math.cos(x1) * math.cos(x2) * math.sin(x3) * math.cos(x4) * math.sin(x5) * math.cos(x6) + derivatives[0][1] = -math.sin(x1) * math.sin(x2) * math.sin(x3) * math.cos(x4) * math.sin(x5) * math.cos(x6) + derivatives[0][2] = math.sin(x1) * math.cos(x2) * math.cos(x3) * math.cos(x4) * math.sin(x5) * math.cos(x6) + derivatives[0][3] = -math.sin(x1) * math.cos(x2) * math.sin(x3) * math.sin(x4) * math.sin(x5) * math.cos(x6) + derivatives[0][4] = math.sin(x1) * math.cos(x2) * math.sin(x3) * math.cos(x4) * math.cos(x5) * math.cos(x6) + derivatives[0][5] = -math.sin(x1) * math.cos(x2) * math.sin(x3) * math.cos(x4) * math.sin(x5) * math.sin(x6) + + derivatives[1][0] = math.cos(x1) + derivatives[1][1] = -math.sin(x2) + derivatives[1][2] = math.cos(x3) + derivatives[1][3] = -math.sin(x4) + derivatives[1][4] = math.cos(x5) + derivatives[1][5] = -math.sin(x6) )"; - // Execute the Python code to define the function - PyObject* module = PyModule_Create(nullptr); PyRun_SimpleString(pythonCode); - // Retrieve the function by name PyObject* mainModule = PyImport_AddModule("__main__"); PyObject* func = PyObject_GetAttrString(mainModule, "python_evaluate"); + PyObject* deriv_func = PyObject_GetAttrString(mainModule, "python_derivatives"); - if (func == nullptr || !PyCallable_Check(func)) { + if (func == nullptr || + deriv_func == nullptr || + !PyCallable_Check(func) || + !PyCallable_Check(deriv_func)) + { PyErr_Print(); - throw std::runtime_error("Failed to define Python function."); + throw std::runtime_error("Failed to define Python function or derivatives."); } - return func; + return {func, deriv_func}; } -TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) +template< integer NUM_DIMS, integer NUM_OPS > +void getMultilinearAdaptiveInterpolation( integer numAxisPts, + real64 lowerBound, + real64 upperBound, + PythonFunction const & func, + array1d const & coordinates, + arrayView2d< real64, compflow::USD_OBL_VAL > const & values, + arrayView3d< real64, compflow::USD_OBL_DER > const & derivatives ) { - constexpr integer nDims = 6; - constexpr integer nOps = 2; - constexpr integer nPts = 10; - - // Initialize Python interpreter - Py_Initialize(); - - // Create a PythonFunction object - PythonFunction func; - - // Define and set the Python function for the func object - PyObject* pyFunc = definePythonFunction(); - func.setEvaluateFunction(pyFunc); - - array1d< real64 > const axesMinimums ( nDims ); - array1d< real64 > const axesMaximums ( nDims ); - array1d< integer > const axesPoints ( nDims ); - array1d< real64 > const axisSteps( nDims ); - array1d< real64 > const axisStepInvs( nDims ); - array1d< globalIndex > const axisHypercubeMults( nDims ); - - for( integer dim = 0; dim < nDims; dim++ ) + array1d< real64 > const axesMinimums ( NUM_DIMS ); + array1d< real64 > const axesMaximums ( NUM_DIMS ); + array1d< integer > const axesPoints ( NUM_DIMS ); + array1d< real64 > const axisSteps( NUM_DIMS ); + array1d< real64 > const axisStepInvs( NUM_DIMS ); + array1d< globalIndex > const axisHypercubeMults( NUM_DIMS ); + + for( integer dim = 0; dim < NUM_DIMS; dim++ ) { - axesMinimums[dim] = -M_PI; - axesMaximums[dim] = M_PI; - axesPoints[dim] = nPts; + axesMinimums[dim] = lowerBound; + axesMaximums[dim] = upperBound; + axesPoints[dim] = numAxisPts; axisSteps[dim] = (axesMaximums[dim] - axesMinimums[dim]) / (axesPoints[dim] - 1); axisStepInvs[dim] = 1 / axisSteps[dim]; } - axisHypercubeMults[nDims - 1] = 1; - for( integer dim = nDims - 2; dim >= 0; --dim ) + axisHypercubeMults[NUM_DIMS - 1] = 1; + for( integer dim = NUM_DIMS - 2; dim >= 0; --dim ) { axisHypercubeMults[dim] = axisHypercubeMults[dim + 1] * (axesPoints[dim + 1] - 1); } - MultilinearInterpolatorAdaptiveKernel< nDims, nOps > kernel( axesMinimums, + MultilinearInterpolatorAdaptiveKernel< NUM_DIMS, NUM_OPS > kernel( axesMinimums, axesMaximums, axesPoints, axisSteps, @@ -966,6 +979,104 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) axisHypercubeMults, &func ); + arrayView1d< real64 const > const coordinatesView = coordinates.toViewConst(); + + // Test values evaluation first + const integer numPts = coordinates.size() / NUM_DIMS; + forAll< geos::parallelDevicePolicy< > >( numPts, + [=] GEOS_HOST_DEVICE ( localIndex const ptIndex ) + { + arraySlice1d< real64, compflow::USD_OBL_VAL - 1 > const & ptValues = values[ptIndex]; + arraySlice2d< real64, compflow::USD_OBL_DER - 1 > const & ptDers = derivatives[ptIndex]; + + kernel.compute( &coordinatesView[ptIndex * NUM_DIMS], ptValues, ptDers ); + }); +} + +TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) +{ + constexpr integer numDims = 6; + constexpr integer numOps = 2; + constexpr real64 lowerBound = -M_PI; + constexpr real64 upperBound = M_PI; + constexpr integer numPts = 1000.; + constexpr integer numResolutions = 3; + constexpr std::array numAxesPts = {16, 64, 256}; + array1d residuals ( 2 * numResolutions ); + + // Fill array of coordinates + array1d states ( numPts * numDims ); + std::default_random_engine generator; + std::uniform_real_distribution< double > distribution( lowerBound, upperBound ); + for (integer i = 0; i < numPts * numDims; ++i) + { + states[i] = distribution( generator ); + } + + // Create interface to Python functions + PythonFunction func; + auto [pyFunc, pyDerivFunc] = definePythonFunction(); + func.setEvaluateFunction(pyFunc, pyDerivFunc); + + // Initialize output arrays + using array2dLayoutOBLOpVals = array2d< real64, compflow::LAYOUT_OBL_OPERATOR_VALUES >; + using array3dLayoutOBLOpDers = array3d< real64, compflow::LAYOUT_OBL_OPERATOR_DERIVATIVES >; + + array2dLayoutOBLOpVals trueValues( numPts, numOps ), + evaluatedValues( numPts, numOps ); + array3dLayoutOBLOpDers trueDerivatives( numPts, numOps, numDims ), + evaluatedDerivatives ( numPts, numOps, numDims ); + + arrayView2d< real64, compflow::USD_OBL_VAL > const m_evaluatedValues (evaluatedValues); + arrayView3d< real64, compflow::USD_OBL_DER > const m_evaluatedDerivatives (evaluatedDerivatives); + + // Python section + Py_Initialize(); + + // Do exact evaluations + arrayView1d< real64 const > const coordinatesView = states.toViewConst(); + forAll< geos::parallelDevicePolicy< > >( numPts, + [=] GEOS_HOST_DEVICE ( localIndex const ptIndex ) + { + arraySlice1d< real64, compflow::USD_OBL_VAL - 1 > const & ptValues = trueValues[ptIndex]; + arraySlice2d< real64, compflow::USD_OBL_DER - 1 > const & ptDers = trueDerivatives[ptIndex]; + + func.evaluate( &coordinatesView[ptIndex * numDims], ptValues, ptDers ); + }); + + // Do multilinear interpolation + for (integer i = 0; i < numResolutions; ++i) + { + getMultilinearAdaptiveInterpolation( numAxesPts[i], + lowerBound, + upperBound, + func, + states, + m_evaluatedValues, + m_evaluatedDerivatives ); + + residuals[2 * i] = residuals[2 * i + 1] = 0.0; + for (integer ptIndex = 0; ptIndex < numPts; ++ptIndex) + { + for (integer opIndex = 0; opIndex < numOps; ++opIndex) + { + real64 diff = m_evaluatedValues[ptIndex][opIndex] - trueValues[ptIndex][opIndex]; + residuals[2 * i] += diff * diff; + + for (integer axIndex = 0; axIndex < numDims; ++axIndex) + { + real64 d_diff = m_evaluatedDerivatives[ptIndex][opIndex][axIndex] - trueDerivatives[ptIndex][opIndex][axIndex]; + residuals[2 * i + 1] += d_diff * d_diff; + } + } + } + residuals[2 * i] /= numPts * numOps; + residuals[2 * i + 1] /= numPts * numOps * numDims; + + residuals[2 * i] = sqrt(residuals[2 * i]); + residuals[2 * i + 1] = sqrt(residuals[2 * i + 1]); + } + Py_Finalize(); } From 2dfae1a6a72d7f6d2b7cf5c3b4fa051efa94bd45 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Tue, 8 Oct 2024 17:58:58 +0200 Subject: [PATCH 06/42] Fix integer overflow - use __uint128_t for indexation --- ...MultilinearInterpolatorAdaptiveKernels.hpp | 47 ++++++++--------- .../MultilinearInterpolatorBaseKernels.hpp | 50 ++++++++++--------- .../MultilinearInterpolatorStaticKernels.hpp | 37 ++++++-------- .../functions/MultivariableTableFunction.hpp | 6 +-- .../functions/unitTests/testFunctions.cpp | 39 +++++++++++---- 5 files changed, 99 insertions(+), 80 deletions(-) diff --git a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp index 444473eeef0..38ba5aa0d2f 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp @@ -40,21 +40,22 @@ namespace geos * @tparam NUM_DIMS number of dimensions (inputs) * @tparam NUM_OPS number of interpolated functions (outputs) */ -template< integer NUM_DIMS, integer NUM_OPS > -class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBaseKernel +template< integer NUM_DIMS, integer NUM_OPS, typename INDEX_T = __uint128_t > +class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBaseKernel { public: - using MultilinearInterpolatorBaseKernel::numDims; - using MultilinearInterpolatorBaseKernel::numOps; - using MultilinearInterpolatorBaseKernel::numVerts; - using MultilinearInterpolatorBaseKernel::m_axisMinimums; - using MultilinearInterpolatorBaseKernel::m_axisMaximums; - using MultilinearInterpolatorBaseKernel::m_axisPoints; - using MultilinearInterpolatorBaseKernel::m_axisSteps; - using MultilinearInterpolatorBaseKernel::m_axisStepInvs; - using MultilinearInterpolatorBaseKernel::m_axisHypercubeMults; - using MultilinearInterpolatorBaseKernel::m_axisPointMults; - using MultilinearInterpolatorBaseKernel::m_coordinates; + using MultilinearInterpolatorBaseKernel::numDims; + using MultilinearInterpolatorBaseKernel::numOps; + using MultilinearInterpolatorBaseKernel::numVerts; + using MultilinearInterpolatorBaseKernel::m_axisMinimums; + using MultilinearInterpolatorBaseKernel::m_axisMaximums; + using MultilinearInterpolatorBaseKernel::m_axisPoints; + using MultilinearInterpolatorBaseKernel::m_axisSteps; + using MultilinearInterpolatorBaseKernel::m_axisStepInvs; + using MultilinearInterpolatorBaseKernel::m_axisHypercubeMults; + using MultilinearInterpolatorBaseKernel::m_axisPointMults; + using MultilinearInterpolatorBaseKernel::m_coordinates; + using typename MultilinearInterpolatorBaseKernel::longIndex; /** * @brief Construct a new Multilinear Interpolator Adaptive Kernel object @@ -71,7 +72,7 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase array1d< integer > const & axisPoints, array1d< real64 > const & axisSteps, array1d< real64 > const & axisStepInvs, - array1d< globalIndex > const & axisHypercubeMults, + array1d< longIndex > const & axisHypercubeMults, const PythonFunction* evalFunc ): MultilinearInterpolatorBaseKernel( axisMinimums, axisMaximums, @@ -92,7 +93,7 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase */ GEOS_HOST_DEVICE stackArray1d const & - getPointData(globalIndex const pointIndex) const + getPointData(longIndex const pointIndex) const { auto item = m_pointData.find(pointIndex); if (item == m_pointData.end()) @@ -115,10 +116,10 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase GEOS_HOST_DEVICE inline void - getHypercubePoints( globalIndex const hypercubeIndex, - stackArray1d& hypercubePoints ) const + getHypercubePoints( longIndex const hypercubeIndex, + stackArray1d& hypercubePoints ) const { - globalIndex remainderIdx = hypercubeIndex; + longIndex axisIdx, remainderIdx = hypercubeIndex; integer pwr = numVerts; for (integer i = 0; i < numVerts; ++i) @@ -126,7 +127,7 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase for (integer i = 0; i < numDims; ++i) { - globalIndex axisIdx = remainderIdx / m_axisHypercubeMults[i]; + axisIdx = remainderIdx / m_axisHypercubeMults[i]; remainderIdx = remainderIdx % m_axisHypercubeMults[i]; pwr /= 2; @@ -146,12 +147,12 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase GEOS_HOST_DEVICE inline real64 const * - getHypercubeData( globalIndex const hypercubeIndex ) const override + getHypercubeData( longIndex const hypercubeIndex ) const override { auto item = m_hypercubeData.find(hypercubeIndex); if (item == m_hypercubeData.end()) { - stackArray1d points (numVerts); + stackArray1d points (numVerts); stackArray1d newHypercube (numVerts * numOps); this->getHypercubePoints(hypercubeIndex, points); @@ -181,7 +182,7 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase * Storage is grown dynamically in the process of simulation. * Only supporting points that are required for interpolation are computed and added */ - mutable unordered_map> m_pointData; + mutable unordered_map> m_pointData; /** * @brief adaptive hypercube storage: the values of operators at every vertex of reqested hypercubes * Storage is grown dynamically in the process of simulation @@ -192,7 +193,7 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase * Usage of point_data for interpolation directly would require N_VERTS memory accesses (>1000 accesses for 10-dimensional space) * * */ - mutable unordered_map> m_hypercubeData; + mutable unordered_map> m_hypercubeData; }; } /* namespace geos */ diff --git a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp index f316dbfbafb..7fc74a9b0d1 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp @@ -20,6 +20,20 @@ #ifndef GEOS_FUNCTIONS_MULTILINEARINTERPOLATORBASEKERNELS_HPP_ #define GEOS_FUNCTIONS_MULTILINEARINTERPOLATORBASEKERNELS_HPP_ +namespace std +{ + template <> + struct hash<__uint128_t> + { + size_t operator()(const __uint128_t& x) const noexcept + { + size_t h1 = std::hash{}(static_cast(x)); + size_t h2 = std::hash{}(static_cast(x >> 64)); + return h1 ^ (h2 * 0x9e3779b97f4a7c15 + 0x7f4a7c15); // Use a large prime multiplier and a random offset + } + }; +}; + namespace geos { @@ -31,8 +45,9 @@ namespace geos * * @tparam NUM_DIMS number of dimensions (inputs) * @tparam NUM_OPS number of interpolated functions (outputs) + * @tparam INDEX_T datatype used for indexing in multidimensional space */ -template< integer NUM_DIMS, integer NUM_OPS > +template< integer NUM_DIMS, integer NUM_OPS, typename INDEX_T = __uint128_t> class MultilinearInterpolatorBaseKernel { public: @@ -46,6 +61,9 @@ class MultilinearInterpolatorBaseKernel /// Compile time value for the number of hypercube vertices static constexpr integer numVerts = 1 << numDims; + /// Datatype used for indexing + typedef INDEX_T longIndex; + /** * @brief Construct a new Multilinear Interpolator Base Kernel object * @@ -58,7 +76,7 @@ class MultilinearInterpolatorBaseKernel arrayView1d< integer const > const & axisPoints, arrayView1d< real64 const > const & axisSteps, arrayView1d< real64 const > const & axisStepInvs, - arrayView1d< globalIndex const > const & axisHypercubeMults): + arrayView1d< longIndex const > const & axisHypercubeMults): m_axisMinimums(axisMinimums), m_axisMaximums(axisMaximums), m_axisPoints(axisPoints), @@ -268,7 +286,7 @@ class MultilinearInterpolatorBaseKernel compute( IN_ARRAY const & coordinates, OUT_ARRAY && values ) const { - globalIndex hypercubeIndex = 0; + longIndex hypercubeIndex = 0; real64 axisLows[numDims]; real64 axisMults[numDims]; @@ -305,7 +323,7 @@ class MultilinearInterpolatorBaseKernel OUT_ARRAY && values, OUT_2D_ARRAY && derivatives ) const { - globalIndex hypercubeIndex = 0; + longIndex hypercubeIndex = 0; real64 axisLows[numDims]; real64 axisMults[numDims]; @@ -326,20 +344,6 @@ class MultilinearInterpolatorBaseKernel derivatives ); } protected: - /** - * @brief Get pointer to hypercube data - * - * @param[in] hypercubeIndex - * @return pointer to hypercube data - */ - /*virtual - GEOS_HOST_DEVICE - inline - real64 * - getHypercubeData( globalIndex const hypercubeIndex ) - { - return nullptr; - }*/ /** * @brief Get pointer to hypercube data * @@ -350,7 +354,7 @@ class MultilinearInterpolatorBaseKernel GEOS_HOST_DEVICE inline real64 const * - getHypercubeData( globalIndex const hypercubeIndex ) const + getHypercubeData( longIndex const hypercubeIndex ) const { return nullptr; } @@ -364,9 +368,9 @@ class MultilinearInterpolatorBaseKernel GEOS_HOST_DEVICE inline void - getPointCoordinates(globalIndex pointIndex, stackArray1d & coordinates) const + getPointCoordinates(longIndex pointIndex, stackArray1d & coordinates) const { - globalIndex axisIdx, remainderIdx = pointIndex; + longIndex axisIdx, remainderIdx = pointIndex; for (integer i = 0; i < numDims; ++i) { axisIdx = remainderIdx / m_axisPointMults[i]; @@ -396,10 +400,10 @@ class MultilinearInterpolatorBaseKernel arrayView1d< real64 const > const m_axisStepInvs; /// Array [numDims] of hypercube index mult factors for each axis - arrayView1d< globalIndex const > const m_axisHypercubeMults; + arrayView1d< longIndex const > const m_axisHypercubeMults; /// Array [numDims] of point index mult factors for each axis - array1d< globalIndex > const m_axisPointMults; + array1d< longIndex > const m_axisPointMults; // inputs: where to interpolate diff --git a/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp index e1df688549a..2c1ed5eaf12 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp @@ -32,20 +32,22 @@ namespace geos * * @tparam NUM_DIMS number of dimensions (inputs) * @tparam NUM_OPS number of interpolated functions (outputs) + * @tparam INDEX_T datatype used for indexing in multidimensional space */ -template< integer NUM_DIMS, integer NUM_OPS > -class MultilinearInterpolatorStaticKernel : public MultilinearInterpolatorBaseKernel +template< integer NUM_DIMS, integer NUM_OPS, typename INDEX_T = __uint128_t > +class MultilinearInterpolatorStaticKernel : public MultilinearInterpolatorBaseKernel { public: - using MultilinearInterpolatorBaseKernel::numDims; - using MultilinearInterpolatorBaseKernel::numOps; - using MultilinearInterpolatorBaseKernel::numVerts; - using MultilinearInterpolatorBaseKernel::m_axisMinimums; - using MultilinearInterpolatorBaseKernel::m_axisMaximums; - using MultilinearInterpolatorBaseKernel::m_axisPoints; - using MultilinearInterpolatorBaseKernel::m_axisSteps; - using MultilinearInterpolatorBaseKernel::m_axisStepInvs; - using MultilinearInterpolatorBaseKernel::m_axisHypercubeMults; + using MultilinearInterpolatorBaseKernel::numDims; + using MultilinearInterpolatorBaseKernel::numOps; + using MultilinearInterpolatorBaseKernel::numVerts; + using MultilinearInterpolatorBaseKernel::m_axisMinimums; + using MultilinearInterpolatorBaseKernel::m_axisMaximums; + using MultilinearInterpolatorBaseKernel::m_axisPoints; + using MultilinearInterpolatorBaseKernel::m_axisSteps; + using MultilinearInterpolatorBaseKernel::m_axisStepInvs; + using MultilinearInterpolatorBaseKernel::m_axisHypercubeMults; + using typename MultilinearInterpolatorBaseKernel::longIndex; /** * @brief Construct a new Multilinear Interpolator Static Kernel object @@ -63,7 +65,7 @@ class MultilinearInterpolatorStaticKernel : public MultilinearInterpolatorBaseKe arrayView1d< integer const > const & axisPoints, arrayView1d< real64 const > const & axisSteps, arrayView1d< real64 const > const & axisStepInvs, - arrayView1d< globalIndex const > const & axisHypercubeMults, + arrayView1d< longIndex const > const & axisHypercubeMults, arrayView1d< real64 const > const & hypercubeData ): MultilinearInterpolatorBaseKernel( axisMinimums, axisMaximums, @@ -74,7 +76,6 @@ class MultilinearInterpolatorStaticKernel : public MultilinearInterpolatorBaseKe m_hypercubeData ( hypercubeData ) {}; protected: - /** * @brief Get pointer to hypercube data * @@ -84,7 +85,7 @@ class MultilinearInterpolatorStaticKernel : public MultilinearInterpolatorBaseKe GEOS_HOST_DEVICE inline real64 const * - getHypercubeData( globalIndex const hypercubeIndex ) const override + getHypercubeData( longIndex const hypercubeIndex ) const override { return &m_hypercubeData[hypercubeIndex * numVerts * numOps]; } @@ -93,14 +94,6 @@ class MultilinearInterpolatorStaticKernel : public MultilinearInterpolatorBaseKe /// Main table data stored per hypercube: all values required for interpolation withing give hypercube are stored contiguously arrayView1d< real64 const > const m_hypercubeData; - - // outputs - - /// Interpolated values - arrayView1d< real64 > m_values; - - /// /// Interpolated derivatives - arrayView1d< real64 > m_derivatives; }; } /* namespace geos */ diff --git a/src/coreComponents/functions/MultivariableTableFunction.hpp b/src/coreComponents/functions/MultivariableTableFunction.hpp index e3c2819ad9f..c5f4c12a58a 100644 --- a/src/coreComponents/functions/MultivariableTableFunction.hpp +++ b/src/coreComponents/functions/MultivariableTableFunction.hpp @@ -157,7 +157,7 @@ class MultivariableTableFunction : public FunctionBase * @brief Get the table axes hypercube index multiplicators * @return a reference to an array of table axes hypercube index multiplicators */ - arrayView1d< globalIndex const > getAxisHypercubeMults() const { return m_axisHypercubeMults.toViewConst(); } + arrayView1d< __uint128_t const > getAxisHypercubeMults() const { return m_axisHypercubeMults.toViewConst(); } /** * @brief Get the table values stored per-hypercube @@ -214,10 +214,10 @@ class MultivariableTableFunction : public FunctionBase real64_array m_axisStepInvs; /// Array [numDims] of point index mult factors for each axis - globalIndex_array m_axisPointMults; + array1d< __uint128_t > m_axisPointMults; /// Array [numDims] of hypercube index mult factors for each axis - globalIndex_array m_axisHypercubeMults; + array1d< __uint128_t > m_axisHypercubeMults; // inputs: operator sample data diff --git a/src/coreComponents/functions/unitTests/testFunctions.cpp b/src/coreComponents/functions/unitTests/testFunctions.cpp index 2d9cab50725..0312e33bce5 100644 --- a/src/coreComponents/functions/unitTests/testFunctions.cpp +++ b/src/coreComponents/functions/unitTests/testFunctions.cpp @@ -954,7 +954,7 @@ void getMultilinearAdaptiveInterpolation( integer numAxisPts, array1d< integer > const axesPoints ( NUM_DIMS ); array1d< real64 > const axisSteps( NUM_DIMS ); array1d< real64 > const axisStepInvs( NUM_DIMS ); - array1d< globalIndex > const axisHypercubeMults( NUM_DIMS ); + array1d< __uint128_t > const axisHypercubeMults( NUM_DIMS ); for( integer dim = 0; dim < NUM_DIMS; dim++ ) { @@ -981,7 +981,7 @@ void getMultilinearAdaptiveInterpolation( integer numAxisPts, arrayView1d< real64 const > const coordinatesView = coordinates.toViewConst(); - // Test values evaluation first + // Evaluation const integer numPts = coordinates.size() / NUM_DIMS; forAll< geos::parallelDevicePolicy< > >( numPts, [=] GEOS_HOST_DEVICE ( localIndex const ptIndex ) @@ -999,9 +999,9 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) constexpr integer numOps = 2; constexpr real64 lowerBound = -M_PI; constexpr real64 upperBound = M_PI; - constexpr integer numPts = 1000.; + constexpr integer numPts = 1000; constexpr integer numResolutions = 3; - constexpr std::array numAxesPts = {16, 64, 256}; + constexpr std::array numAxesPts = {32, 128, 512}; array1d residuals ( 2 * numResolutions ); // Fill array of coordinates @@ -1027,6 +1027,8 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) array3dLayoutOBLOpDers trueDerivatives( numPts, numOps, numDims ), evaluatedDerivatives ( numPts, numOps, numDims ); + arrayView2d< real64, compflow::USD_OBL_VAL > const m_trueValues (trueValues); + arrayView3d< real64, compflow::USD_OBL_DER > const m_trueDerivatives (trueDerivatives); arrayView2d< real64, compflow::USD_OBL_VAL > const m_evaluatedValues (evaluatedValues); arrayView3d< real64, compflow::USD_OBL_DER > const m_evaluatedDerivatives (evaluatedDerivatives); @@ -1038,8 +1040,8 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) forAll< geos::parallelDevicePolicy< > >( numPts, [=] GEOS_HOST_DEVICE ( localIndex const ptIndex ) { - arraySlice1d< real64, compflow::USD_OBL_VAL - 1 > const & ptValues = trueValues[ptIndex]; - arraySlice2d< real64, compflow::USD_OBL_DER - 1 > const & ptDers = trueDerivatives[ptIndex]; + arraySlice1d< real64, compflow::USD_OBL_VAL - 1 > const & ptValues = m_trueValues[ptIndex]; + arraySlice2d< real64, compflow::USD_OBL_DER - 1 > const & ptDers = m_trueDerivatives[ptIndex]; func.evaluate( &coordinatesView[ptIndex * numDims], ptValues, ptDers ); }); @@ -1058,14 +1060,20 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) residuals[2 * i] = residuals[2 * i + 1] = 0.0; for (integer ptIndex = 0; ptIndex < numPts; ++ptIndex) { + arraySlice1d< real64, compflow::USD_OBL_VAL - 1 > const & ptTrueValues = m_trueValues[ptIndex]; + arraySlice2d< real64, compflow::USD_OBL_DER - 1 > const & ptTrueDers = m_trueDerivatives[ptIndex]; + + arraySlice1d< real64, compflow::USD_OBL_VAL - 1 > const & ptEvalValues = m_evaluatedValues[ptIndex]; + arraySlice2d< real64, compflow::USD_OBL_DER - 1 > const & ptEvalDers = m_evaluatedDerivatives[ptIndex]; + for (integer opIndex = 0; opIndex < numOps; ++opIndex) { - real64 diff = m_evaluatedValues[ptIndex][opIndex] - trueValues[ptIndex][opIndex]; + real64 diff = ptEvalValues[opIndex] - ptTrueValues[opIndex]; residuals[2 * i] += diff * diff; for (integer axIndex = 0; axIndex < numDims; ++axIndex) { - real64 d_diff = m_evaluatedDerivatives[ptIndex][opIndex][axIndex] - trueDerivatives[ptIndex][opIndex][axIndex]; + real64 d_diff = ptEvalDers[opIndex][axIndex] - ptTrueDers[opIndex][axIndex]; residuals[2 * i + 1] += d_diff * d_diff; } } @@ -1075,9 +1083,22 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) residuals[2 * i] = sqrt(residuals[2 * i]); residuals[2 * i + 1] = sqrt(residuals[2 * i + 1]); - } + + // printf("Residuals with %d points per axes: %f \t %f \n", numAxesPts[i], residuals[2 * i], residuals[2 * i + 1]); + } Py_Finalize(); + + const real64 dLogDx = log((upperBound - lowerBound) / numAxesPts[numResolutions - 1]) - + log((upperBound - lowerBound) / numAxesPts[numResolutions - 2]); + const real64 convOrderVals = (log(residuals[2 * (numResolutions - 1)]) - + log(residuals[2 * (numResolutions - 2)])) / dLogDx; + const real64 convOrderDers = (log(residuals[2 * (numResolutions - 1) + 1]) - + log(residuals[2 * (numResolutions - 2) + 1])) / dLogDx; + // printf("Covergence order: values %f, \t derivatives %f \n", convOrderVals, convOrderDers); + + ASSERT_GT(convOrderVals, 1.6) << "interpolation convergence rate must be greater than 1.6"; + ASSERT_GT(convOrderDers, 0.6) << "derivatives convergence rate must be greater than 0.6"; } // The `ENUM_STRING` implementation relies on consistency between the order of the `enum`, From d36873fa2374a3068d599a52c89fe52332d83c13 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Wed, 9 Oct 2024 09:56:32 +0200 Subject: [PATCH 07/42] Add descriptions of some methods --- ...MultilinearInterpolatorAdaptiveKernels.hpp | 6 ++-- .../MultilinearInterpolatorBaseKernels.hpp | 11 +++++-- .../functions/PythonFunction.hpp | 30 +++++++++++++++++++ 3 files changed, 41 insertions(+), 6 deletions(-) diff --git a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp index 38ba5aa0d2f..a28240634d2 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp @@ -65,7 +65,8 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase * @param[in] axisPoints number of discretization points between minimum and maximum for each axis * @param[in] axisSteps axis interval lengths (axes are discretized uniformly) * @param[in] axisStepInvs inversions of axis interval lengths (axes are discretized uniformly) - * @param[in] axisHypercubeMults hypercube index mult factors for each axis + * @param[in] axisHypercubeMults hypercube index mult factors for each axis + * @param[in] evalFunc evaluator of exact function values */ MultilinearInterpolatorAdaptiveKernel( array1d< real64 > const & axisMinimums, array1d< real64 > const & axisMaximums, @@ -107,7 +108,7 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase else return item->second; } - /** + /** * @brief Get indexes of all vertices for given hypercube * * @param[in] hypercubeIndex index of the hyporcube @@ -172,7 +173,6 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase else return item->second.data(); } - /** * @brief wrapper providing interface to Python function */ diff --git a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp index 7fc74a9b0d1..2a23f8a06a5 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp @@ -70,6 +70,9 @@ class MultilinearInterpolatorBaseKernel * @param[in] axisMinimums minimum coordinate for each axis * @param[in] axisMaximums maximum coordinate for each axis * @param[in] axisPoints number of discretization points between minimum and maximum for each axis + * @param[in] axisSteps axis interval lengths (axes are discretized uniformly) + * @param[in] axisStepInvs inversions of axis interval lengths (axes are discretized uniformly) + * @param[in] axisHypercubeMults hypercube index mult factors for each axis */ MultilinearInterpolatorBaseKernel(arrayView1d< real64 const > const & axisMinimums, arrayView1d< real64 const > const & axisMaximums, @@ -276,7 +279,9 @@ class MultilinearInterpolatorBaseKernel } /** * @brief interpolate all operators at a given point - * + * + * @tparam IN_ARRAY type of input array of coordinates + * @tparam OUT_ARRAY type of output array of values * @param[in] coordinates point coordinates * @param[out] values interpolated operator values */ @@ -361,8 +366,8 @@ class MultilinearInterpolatorBaseKernel /** * @brief Get coordinates of point given by index * - * @param[in] pointIndex point's index - * @return pointer to hypercube data + * @param[in] pointIndex index of a point + * @param[out] coordinates coordinates of a point */ virtual GEOS_HOST_DEVICE diff --git a/src/coreComponents/functions/PythonFunction.hpp b/src/coreComponents/functions/PythonFunction.hpp index 63006ada71d..71e0373255e 100644 --- a/src/coreComponents/functions/PythonFunction.hpp +++ b/src/coreComponents/functions/PythonFunction.hpp @@ -41,6 +41,9 @@ class PythonFunction /// Python function reference to be called for evaluation of derivatives mutable PyObject* py_derivative_func = nullptr; + /** + * @brief Construct a new wrapper for python function + */ PythonFunction(): py_evaluate_func(nullptr), py_derivative_func(nullptr) { @@ -49,6 +52,9 @@ class PythonFunction Py_Initialize(); } + /** + * @brief Desctructor of a wrapper of python function + */ ~PythonFunction() { // Decrement reference count for the evaluation function if set @@ -60,6 +66,12 @@ class PythonFunction Py_XDECREF(py_derivative_func); } + /** + * @brief Set Python functions for values and (optionally) for their derivatives + * + * @param[in] pyFunc pointer to the function + * @param[in] pyDerivativeFunc pointer to the function evaluating derivatives + */ void setEvaluateFunction(PyObject* pyFunc, PyObject* pyDerivativeFunc = nullptr) { // Set the evaluation function (required) @@ -90,6 +102,14 @@ class PythonFunction } } + /** + * @brief interpolate all operators values at a given point + * + * @tparam IN_ARRAY type of input array of coordinates + * @tparam OUT_ARRAY type of output array of values + * @param[in] state function arguments + * @param[out] values function values + */ template< typename IN_ARRAY, typename OUT_ARRAY > GEOS_HOST_DEVICE inline @@ -140,6 +160,16 @@ class PythonFunction } } + /** + * @brief interpolate all operators values at a given point + * + * @tparam IN_ARRAY type of input array of coordinates + * @tparam OUT_ARRAY type of output array of values + * @tparam OUT_2D_ARRAY type of output array of derivatives + * @param[in] state function arguments + * @param[out] values function values + * @param[out] derivatives derivatives of function values w.r.t. arguments + */ template< typename IN_ARRAY, typename OUT_ARRAY, typename OUT_2D_ARRAY > GEOS_HOST_DEVICE inline From ada5e413312d268821826849a0636cf418282c26 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Wed, 9 Oct 2024 10:00:14 +0200 Subject: [PATCH 08/42] Use only two resolutions in convergence test of multilinear adaptive interpolation --- src/coreComponents/functions/unitTests/testFunctions.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/coreComponents/functions/unitTests/testFunctions.cpp b/src/coreComponents/functions/unitTests/testFunctions.cpp index 0312e33bce5..1b95442517b 100644 --- a/src/coreComponents/functions/unitTests/testFunctions.cpp +++ b/src/coreComponents/functions/unitTests/testFunctions.cpp @@ -1000,8 +1000,8 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) constexpr real64 lowerBound = -M_PI; constexpr real64 upperBound = M_PI; constexpr integer numPts = 1000; - constexpr integer numResolutions = 3; - constexpr std::array numAxesPts = {32, 128, 512}; + constexpr integer numResolutions = 2; + constexpr std::array numAxesPts = {128, 512}; array1d residuals ( 2 * numResolutions ); // Fill array of coordinates From 5d12ee954b4d2f099c06a672878ce903e1dbb1f2 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Wed, 9 Oct 2024 11:04:28 +0200 Subject: [PATCH 09/42] Small fix of include declarations --- .../functions/MultilinearInterpolatorAdaptiveKernels.hpp | 1 - src/coreComponents/functions/PythonFunction.hpp | 1 + 2 files changed, 1 insertion(+), 1 deletion(-) diff --git a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp index a28240634d2..9c79010ea29 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp @@ -20,7 +20,6 @@ #ifndef GEOS_FUNCTIONS_MULTILINEARINTERPOLATORADAPTIVEKERNELS_HPP_ #define GEOS_FUNCTIONS_MULTILINEARINTERPOLATORADAPTIVEKERNELS_HPP_ -#include #include "MultilinearInterpolatorBaseKernels.hpp" namespace geos diff --git a/src/coreComponents/functions/PythonFunction.hpp b/src/coreComponents/functions/PythonFunction.hpp index 71e0373255e..62b7f0f33e2 100644 --- a/src/coreComponents/functions/PythonFunction.hpp +++ b/src/coreComponents/functions/PythonFunction.hpp @@ -21,6 +21,7 @@ #define GEOS_FUNCTIONS_PYTHONFUNCTION_HPP_ #include +#include "common/DataTypes.hpp" namespace geos { From c8bed1a8c6afb6a3a7ae63db630e71c921b8f720 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Wed, 9 Oct 2024 17:00:10 +0200 Subject: [PATCH 10/42] Introduce OBLFluid constitutive --- .../constitutive/CMakeLists.txt | 5 +- .../constitutive/fluid/OBLFluid.cpp | 132 ++++++++ .../constitutive/fluid/OBLFluid.hpp | 129 ++++++++ .../constitutive/fluid/OBLFluidKernels.hpp | 284 ++++++++++++++++++ .../ReactiveCompositionalMultiphaseOBL.cpp | 59 ++-- .../ReactiveCompositionalMultiphaseOBL.hpp | 7 +- ...ctiveCompositionalMultiphaseOBLKernels.hpp | 250 +-------------- src/coreComponents/schema/schema.xsd | 17 +- src/coreComponents/schema/schema.xsd.other | 2 + 9 files changed, 597 insertions(+), 288 deletions(-) create mode 100644 src/coreComponents/constitutive/fluid/OBLFluid.cpp create mode 100644 src/coreComponents/constitutive/fluid/OBLFluid.hpp create mode 100644 src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp diff --git a/src/coreComponents/constitutive/CMakeLists.txt b/src/coreComponents/constitutive/CMakeLists.txt index 69a953f361a..a59e1c55328 100644 --- a/src/coreComponents/constitutive/CMakeLists.txt +++ b/src/coreComponents/constitutive/CMakeLists.txt @@ -32,7 +32,9 @@ set( constitutive_headers dispersion/DispersionBase.hpp dispersion/DispersionFields.hpp dispersion/DispersionSelector.hpp - dispersion/LinearIsotropicDispersion.hpp + dispersion/LinearIsotropicDispersion.hpp + fluid/OBLFluid.hpp + fluid/OBLFluidKernels.hpp fluid/multifluid/Layouts.hpp fluid/multifluid/MultiFluidSelector.hpp fluid/multifluid/MultiFluidBase.hpp @@ -198,6 +200,7 @@ set( constitutive_sources diffusion/DiffusionBase.cpp dispersion/DispersionBase.cpp dispersion/LinearIsotropicDispersion.cpp + fluid/OBLFluid.cpp fluid/multifluid/MultiFluidBase.cpp fluid/multifluid/blackOil/BlackOilFluidBase.cpp fluid/multifluid/blackOil/BlackOilFluid.cpp diff --git a/src/coreComponents/constitutive/fluid/OBLFluid.cpp b/src/coreComponents/constitutive/fluid/OBLFluid.cpp new file mode 100644 index 00000000000..433d4dd8e9a --- /dev/null +++ b/src/coreComponents/constitutive/fluid/OBLFluid.cpp @@ -0,0 +1,132 @@ +/* + * ------------------------------------------------------------------------------------------------------------ + * SPDX-License-Identifier: LGPL-2.1-only + * + * Copyright (c) 2018-2020 Lawrence Livermore National Security LLC + * Copyright (c) 2018-2020 The Board of Trustees of the Leland Stanford Junior University + * Copyright (c) 2018-2020 TotalEnergies + * Copyright (c) 2019- GEOSX Contributors + * All rights reserved + * + * See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. + * ------------------------------------------------------------------------------------------------------------ + */ + +/** + * @file OBLFluid.cpp + */ + +#include "OBLFluid.hpp" +#include "functions/FunctionManager.hpp" +#include "dataRepository/InputFlags.hpp" +#include "dataRepository/RestartFlags.hpp" + +namespace geos +{ + +using namespace dataRepository; + +namespace constitutive +{ + +MultivariableTableFunction const * makeOBLOperatorsTable( string const & OBLOperatorsTableFile, + string const & OBLFluidName, + FunctionManager & functionManager ) +{ + string const tableName = OBLFluidName + "OBL_table"; + if( functionManager.hasGroup< MultivariableTableFunction >( tableName ) ) + { + return functionManager.getGroupPointer< MultivariableTableFunction >( tableName ); + } + else + { + MultivariableTableFunction * const table = dynamicCast< MultivariableTableFunction * >( functionManager.createChild( "MultivariableTableFunction", tableName ) ); + table->initializeFunctionFromFile ( OBLOperatorsTableFile ); + return table; + } +} + +OBLFluid::OBLFluid( string const & name, Group * const parent ) + : ConstitutiveBase( name, parent ), + m_OBLOperatorsTable( nullptr ) +{ + this->registerWrapper( viewKeyStruct::interpolatorModeString(), &m_interpolatorModeString ). + setInputFlag( InputFlags::REQUIRED ). + setDescription( "OBL interpolator mode: static or adaptive" ); + + this->registerWrapper( viewKeyStruct::interpolatorTypeString(), &m_interpolatorTypeString ). + setInputFlag( InputFlags::OPTIONAL ). + setDescription( "OBL interpolator type: multilinear or linear" ); + + this->registerWrapper( viewKeyStruct::oblOperatorsTableFileString(), &m_OBLOperatorsTableFile ). + setInputFlag( InputFlags::OPTIONAL ). + setDescription( "File containing OBL operator values for static mode interpolation" ); +} + +OBLFluid::~OBLFluid() +{ + if (m_OBLOperatorsTable) + delete m_OBLOperatorsTable; +} + +void OBLFluid::postInputInitialization() +{ + ConstitutiveBase::postInputInitialization(); + + // set interpolator mode + GEOS_THROW_IF( m_interpolatorModeString.empty() || + (m_interpolatorModeString != "static" && + m_interpolatorModeString != "adaptive"), + GEOS_FMT( "{}: Invalid interpolator mode: {}", + getFullName(), + m_interpolatorModeString), + InputError ); + + if (m_interpolatorModeString == "static") + m_interpolatorMode = OBLInterpolatorMode::Static; + else if (m_interpolatorModeString == "adaptive") + m_interpolatorMode = OBLInterpolatorMode::Adaptive; + + // set interpolator type + /*GEOS_WARNING_IF( m_interpolatorTypeString.empty() || + (m_interpolatorTypeString != "multilinear" && + m_interpolatorTypeString != "linear"), + GEOS_FMT( "{}: Invalid interpolator type, using multilinear interpolator", + getFullName() ) );*/ + + GEOS_WARNING_IF( m_interpolatorTypeString == "linear", + GEOS_FMT( "{}: Linear interpolator type is not supported yet, using multilinear interpolator", + getFullName()) ); + + if (!m_interpolatorTypeString.empty()) + { + if (m_interpolatorTypeString == "multilinear") + m_interpolatorType = OBLInterpolatorType::Multilinear; + else if (m_interpolatorTypeString == "linear") + m_interpolatorType = OBLInterpolatorType::Multilinear; + else + m_interpolatorType = OBLInterpolatorType::Multilinear; + } + else + m_interpolatorType = OBLInterpolatorType::Multilinear; + + // set table file + GEOS_THROW_IF( m_OBLOperatorsTableFile.empty() && + m_interpolatorMode == OBLInterpolatorMode::Static, + GEOS_FMT( "{}: Invalid operator table file", + getFullName() ), + InputError ); + + + if (m_interpolatorMode == OBLInterpolatorMode::Static) + m_OBLOperatorsTable = makeOBLOperatorsTable( m_OBLOperatorsTableFile, getName(), FunctionManager::getInstance()); + + // raise intialization flag + m_isInitialized = true; +} + +REGISTER_CATALOG_ENTRY( ConstitutiveBase, OBLFluid, string const &, Group * const ) + +} // namespace constitutive + +} // namespace geos \ No newline at end of file diff --git a/src/coreComponents/constitutive/fluid/OBLFluid.hpp b/src/coreComponents/constitutive/fluid/OBLFluid.hpp new file mode 100644 index 00000000000..9020620ad2a --- /dev/null +++ b/src/coreComponents/constitutive/fluid/OBLFluid.hpp @@ -0,0 +1,129 @@ +/* + * ------------------------------------------------------------------------------------------------------------ + * SPDX-License-Identifier: LGPL-2.1-only + * + * Copyright (c) 2018-2020 Lawrence Livermore National Security LLC + * Copyright (c) 2018-2020 The Board of Trustees of the Leland Stanford Junior University + * Copyright (c) 2018-2020 TotalEnergies + * Copyright (c) 2019- GEOSX Contributors + * All rights reserved + * + * See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. + * ------------------------------------------------------------------------------------------------------------ + */ + +/** + * @file OBLFluid.hpp + */ + +#ifndef GEOS_CONSTITUTIVE_FLUID_OBLFLUID_HPP_ +#define GEOS_CONSTITUTIVE_FLUID_OBLFLUID_HPP_ + +#include "constitutive/ConstitutiveBase.hpp" +#include "functions/MultivariableTableFunction.hpp" +#include "functions/PythonFunction.hpp" + +namespace geos +{ +namespace constitutive +{ + +enum OBLInterpolatorMode : integer +{ + Static = 0, ///< static interpolation from a given tabled data + Adaptive = 1 ///< adaptive interpolation from a given interface to function +}; + +enum OBLInterpolatorType : integer +{ + Multilinear = 0, ///< multilinear interpolation + Linear = 1 ///< linear interpolation +}; + +class OBLFluid : public ConstitutiveBase +{ +public: + OBLFluid( string const & name, Group * const parent ); + ~OBLFluid(); + /** + * @brief name of the constitutive in the object catalog + * @return string that contains the catalog name to generate a new object through the object catalog. + */ + static string catalogName() { return "OBLFluid"; } + /** + * @copydoc ConstitutiveBase::getCatalogName() + */ + virtual string getCatalogName() const override { return catalogName(); } + /** + * @struct viewKeyStruct holds char strings and viewKeys for fast lookup + */ + struct viewKeyStruct : ConstitutiveBase::viewKeyStruct + { + // input + static constexpr char const * interpolatorModeString() { return "interpolatorMode"; } + static constexpr char const * interpolatorTypeString() { return "interpolatorType"; } + static constexpr char const * oblOperatorsTableFileString() { return "oblOperatorsTableFile"; } + }; + /** + * @brief getter to the pointer to OBL operators table + * @return pointer to OBL operators table. + */ + MultivariableTableFunction const& getTable() const + { + GEOS_ERROR_IF( m_OBLOperatorsTable == nullptr, "m_OBLOperatorsTable is not initialized" ); + return *m_OBLOperatorsTable; + }; + /** + * @brief initialize input + */ + void initialize() + { + if( !m_isInitialized ) + { + postInputInitialization(); + } + } + /** + * @brief Retrieves the current OBL interpolator mode. + * @return OBLInterpolatorMode The current interpolation mode (Static or Adaptive). + */ + OBLInterpolatorMode getInterpolatorMode() const { return m_interpolatorMode; }; + /** + * @brief Retrieves the current OBL interpolator type. + * @return OBLInterpolatorType The current interpolation type (Multilinear or Linear). + */ + OBLInterpolatorType getInterpolatorType() const { return m_interpolatorType; }; +private: + /// OBL interpolator mode + OBLInterpolatorMode m_interpolatorMode; + + /// corresponding input string + string m_interpolatorModeString; + + /// OBL interpolator type + OBLInterpolatorType m_interpolatorType; + + /// corresponding input string + string m_interpolatorTypeString; + + /// OBL operators table file (if OBL physics becomes consitutive, multiple regions will be supported ) + Path m_OBLOperatorsTableFile; + + /// OBL operators table function tabulated vs all primary variables + MultivariableTableFunction const * m_OBLOperatorsTable; + + /// Flag to check if contitutive is initialized or not + bool m_isInitialized = false; + + /** + * @copydoc dataRepository::Group::postInputInitialization() + */ + virtual void postInputInitialization() override; +}; + +} //namespace constitutive + +} //namespace geos + + +#endif //GEOS_CONSTITUTIVE_FLUID_OBLFLUID_HPP_ \ No newline at end of file diff --git a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp new file mode 100644 index 00000000000..fb7fd6250fd --- /dev/null +++ b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp @@ -0,0 +1,284 @@ +/* + * ------------------------------------------------------------------------------------------------------------ + * SPDX-License-Identifier: LGPL-2.1-only + * + * Copyright (c) 2018-2020 Lawrence Livermore National Security LLC + * Copyright (c) 2018-2020 The Board of Trustees of the Leland Stanford Junior University + * Copyright (c) 2018-2020 TotalEnergies + * Copyright (c) 2019- GEOSX Contributors + * All rights reserved + * + * See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. + * ------------------------------------------------------------------------------------------------------------ + */ + +/** + * @file OBLFluidKernels.hpp + */ + +#ifndef GEOS_CONSTITUTIVE_FLUID_OBLFLUIDKERNELS_HPP_ +#define GEOS_CONSTITUTIVE_FLUID_OBLFLUIDKERNELS_HPP_ + +#include "functions/MultilinearInterpolatorBaseKernels.hpp" +#include "physicsSolvers/fluidFlow/CompositionalMultiphaseBaseFields.hpp" +#include "physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLFields.hpp" + +namespace geos +{ + +namespace oblFluidKernels +{ + +using namespace constitutive; + +// The number of operators in use depends on: +// 1. Number of phases +// 2. Number of components +// 3. Features required in simulation (now its only one - Energy balance) +// This number needs to be used in solver and in kernels (as a template parameter) +// IMHO, this number is too big ( order of 10-100) to be treated via a kernelLaunchSelectorSwitch construct +// Hence, a way to define it once and for all is needed. +// Could be constexpr member of solver, but passing constexpr lambdas require -std=c++17 if I`m not mistaken + +constexpr integer COMPUTE_NUM_OPS ( integer const NP, integer const NC, bool ENERGY ) +{ + auto DOF = NC + ENERGY; + return DOF /*accumulation*/ + + DOF * NP /*flux*/ + + NP /*up_constant*/ + + DOF * NP /*gradient*/ + + DOF /*kinetic rate*/ + + 2 /*rock internal energy and conduction*/ + + 2 * NP /*gravity and capillarity*/ + + 1 /*rock porosity*/ + + 1; +} + + +/******************************** Kernel launch machinery ********************************/ +namespace internal +{ + +template< bool ENABLE_ENERGY, integer NUM_PHASES, typename T, typename LAMBDA > +void kernelLaunchSelectorCompSwitch( T numComps, LAMBDA && lambda ) +{ + static_assert( std::is_integral< T >::value, "kernelLaunchSelectorCompSwitch: type should be integral" ); + + switch( numComps ) + { + case 1: + { lambda( std::integral_constant< T, NUM_PHASES >(), std::integral_constant< T, 1 >(), std::integral_constant< bool, ENABLE_ENERGY >() ); return; } + case 2: + { lambda( std::integral_constant< T, NUM_PHASES >(), std::integral_constant< T, 2 >(), std::integral_constant< bool, ENABLE_ENERGY >() ); return; } + case 3: + { lambda( std::integral_constant< T, NUM_PHASES >(), std::integral_constant< T, 3 >(), std::integral_constant< bool, ENABLE_ENERGY >() ); return; } + case 4: + { lambda( std::integral_constant< T, NUM_PHASES >(), std::integral_constant< T, 4 >(), std::integral_constant< bool, ENABLE_ENERGY >() ); return; } + case 5: + { lambda( std::integral_constant< T, NUM_PHASES >(), std::integral_constant< T, 5 >(), std::integral_constant< bool, ENABLE_ENERGY >()); return; } + default: + { GEOS_ERROR( "Unsupported number of components: " << numComps ); } + } +} + +template< bool ENABLE_ENERGY, typename T, typename LAMBDA > +void kernelLaunchSelectorPhaseSwitch( T numPhases, T numComps, LAMBDA && lambda ) +{ + static_assert( std::is_integral< T >::value, "kernelLaunchSelectorPhaseSwitch: type should be integral" ); + + switch( numPhases ) + { + case 1: + { kernelLaunchSelectorCompSwitch< ENABLE_ENERGY, 1 >( numComps, lambda ); return; } + case 2: + { kernelLaunchSelectorCompSwitch< ENABLE_ENERGY, 2 >( numComps, lambda ); return; } + case 3: + { kernelLaunchSelectorCompSwitch< ENABLE_ENERGY, 3 >( numComps, lambda ); return; } + default: + { GEOS_ERROR( "Unsupported number of phases: " << numPhases ); } + } +} + +template< typename T, typename LAMBDA > +void kernelLaunchSelectorEnergySwitch( T numPhases, T numComps, bool enableEnergyBalance, LAMBDA && lambda ) +{ + if( enableEnergyBalance ) + { + kernelLaunchSelectorPhaseSwitch< true >( numPhases, numComps, lambda ); + } + else + { + kernelLaunchSelectorPhaseSwitch< false >( numPhases, numComps, lambda ); + } +} + +} // namespace internal + +/******************************** OBLOperatorsKernel ********************************/ + +/** + * @class OBLOperatorsKernel + * @tparam NUM_PHASES number of phases + * @tparam NUM_COMPS number of components + * @tparam ENABLE_ENERGY flag if energy balance equation is assembled + * @brief Compute OBL Operators and derivatives + */ +template< integer NUM_PHASES, integer NUM_COMPS, bool ENABLE_ENERGY > +class OBLOperatorsKernel +{ +public: + /// Compile time value for the energy balance switch + static constexpr integer enableEnergyBalance = ENABLE_ENERGY; + /// Compile time value for the number of components + static constexpr integer numComps = NUM_COMPS; + + /// Compile time value for the number of dimensions + static constexpr integer numDofs = numComps + enableEnergyBalance; + // /// Compile time value for the number of operators + static constexpr integer numOps = COMPUTE_NUM_OPS( NUM_PHASES, NUM_COMPS, ENABLE_ENERGY ); + + static constexpr real64 barToPascalMult = 1e5; + static constexpr real64 pascalToBarMult = 1.0 / 1e5; + + /** + * @brief Performs the kernel launch + * @tparam POLICY the policy used in the RAJA kernels + * @tparam KERNEL_TYPE the kernel type + * @param[in] numElems the number of elements + * @param[inout] kernelComponent the kernel component providing access to the compute function + */ + template< typename POLICY, typename KERNEL_TYPE > + static void + launch( localIndex const numElems, + KERNEL_TYPE const & kernelComponent ) + { + forAll< POLICY >( numElems, [=] GEOS_HOST_DEVICE ( localIndex const ei ) + { + kernelComponent.compute( ei ); + } ); + } + + /** + * @brief Constructor + * @param[in] subRegion the element subregion + * @param[in] OBLOperatorsTable the OBL table function kernel + */ + OBLOperatorsKernel( ObjectManagerBase & subRegion, + MultilinearInterpolatorBaseKernel< numDofs, numOps > const * OBLOperatorsTable ) + : + m_OBLOperatorsTable( OBLOperatorsTable ), + m_pressure( subRegion.getField< fields::flow::pressure >() ), + m_compFrac( subRegion.getField< fields::flow::globalCompFraction >() ), + m_temperature( subRegion.getField< fields::flow::temperature >() ), + m_OBLOperatorValues ( subRegion.getField< fields::flow::OBLOperatorValues >()), + m_OBLOperatorDerivatives ( subRegion.getField< fields::flow::OBLOperatorDerivatives >()) + {} + + /** + * @brief Compute the operator values and derivatives for an element + * @param[in] ei the element index + */ + GEOS_HOST_DEVICE + inline + void compute( localIndex const ei ) const + { + arraySlice1d< real64 const, compflow::USD_COMP - 1 > const compFrac = m_compFrac[ei]; + arraySlice1d< real64, compflow::USD_OBL_VAL - 1 > const & OBLVals = m_OBLOperatorValues[ei]; + arraySlice2d< real64, compflow::USD_OBL_DER - 1 > const & OBLDers = m_OBLOperatorDerivatives[ei]; + real64 state[numDofs]; + + // we need to convert pressure from Pa (internal unit in GEOSX) to bar (internal unit in DARTS) + state[0] = m_pressure[ei] * pascalToBarMult; + + // the last component fraction is not used to define the state + for( integer i = 1; i < numComps; ++i ) + { + state[i] = compFrac[i - 1]; + } + + if( enableEnergyBalance ) + { + state[numDofs - 1] = m_temperature[ei]; + } + + m_OBLOperatorsTable->compute( state, OBLVals, OBLDers ); + + // we do not perform derivatives unit conversion here: + // instead we postpone it till all the derivatives are fully formed, and only then apply the factor only once in 'complete' function + // scaling the whole system might be even better solution (every pressure column needs to be multiplied by pascalToBarMult) + } + +private: + + // inputs + MultilinearInterpolatorBaseKernel< numDofs, numOps > const * m_OBLOperatorsTable; + + // Views on primary variables and their updates + arrayView1d< real64 const > m_pressure; + arrayView2d< real64 const, compflow::USD_COMP > m_compFrac; + arrayView1d< real64 const > m_temperature; + + // outputs + + // Views on OBL operator values and derivatives + arrayView2d< real64, compflow::USD_OBL_VAL > m_OBLOperatorValues; + arrayView3d< real64, compflow::USD_OBL_DER > m_OBLOperatorDerivatives; +}; + +/** + * @class OBLOperatorsKernelFactory + */ +class OBLOperatorsKernelFactory +{ +public: + + /** + * @brief Create a new kernel and launch + * @tparam POLICY the policy used in the RAJA kernel + * @param[in] numPhases the number of phases + * @param[in] numComponents the number of components + * @param[in] enableEnergyBalance flag if energy balance equation is assembled + * @param[in] subRegion the element subregion + * @param[in] function the OBL table function + */ + template< typename POLICY > + static void + createAndLaunch( integer const numPhases, + integer const numComponents, + bool const enableEnergyBalance, + ObjectManagerBase & subRegion, + MultivariableTableFunction const & function ) + { + internal::kernelLaunchSelectorEnergySwitch( numPhases, numComponents, enableEnergyBalance, [&] ( auto NP, auto NC, auto E ) + { + integer constexpr ENABLE_ENERGY = E(); + integer constexpr NUM_PHASES = NP(); + integer constexpr NUM_COMPS = NC(); + integer constexpr NUM_DIMS = ENABLE_ENERGY + NUM_COMPS; + integer constexpr NUM_OPS = COMPUTE_NUM_OPS( NUM_PHASES, NUM_COMPS, ENABLE_ENERGY ); + + MultilinearInterpolatorStaticKernel< NUM_DIMS, NUM_OPS > const interpolationKernel( + function.getAxisMinimums(), + function.getAxisMaximums(), + function.getAxisPoints(), + function.getAxisSteps(), + function.getAxisStepInvs(), + function.getAxisHypercubeMults(), + function.getHypercubeData() + ); + + OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY > + kernel( subRegion, + &interpolationKernel); + OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY >::template launch< POLICY >( subRegion.size(), kernel ); + } ); + } + +}; + +} // namespace oblFluidKernels + +} // namespace geos + +#endif //GEOS_CONSTITUTIVE_FLUID_OBLFLUIDKERNELS_HPP_ + diff --git a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp index 9442496dc2c..37c407d69ad 100644 --- a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp +++ b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp @@ -20,6 +20,7 @@ #include "ReactiveCompositionalMultiphaseOBL.hpp" #include "constitutive/solid/CoupledSolidBase.hpp" +#include "constitutive/fluid/OBLFluid.hpp" #include "dataRepository/Group.hpp" #include "discretizationMethods/NumericalMethodsManager.hpp" #include "fieldSpecification/FieldSpecificationManager.hpp" @@ -41,26 +42,6 @@ using namespace dataRepository; using namespace constitutive; using namespace reactiveCompositionalMultiphaseOBLKernels; -namespace -{ - -MultivariableTableFunction const * makeOBLOperatorsTable( string const & OBLOperatorsTableFile, - FunctionManager & functionManager ) -{ - string const tableName = "OBL_operators_table"; - if( functionManager.hasGroup< MultivariableTableFunction >( tableName ) ) - { - return functionManager.getGroupPointer< MultivariableTableFunction >( tableName ); - } - else - { - MultivariableTableFunction * const table = dynamicCast< MultivariableTableFunction * >( functionManager.createChild( "MultivariableTableFunction", tableName ) ); - table->initializeFunctionFromFile ( OBLOperatorsTableFile ); - return table; - } -} -} - ReactiveCompositionalMultiphaseOBL::ReactiveCompositionalMultiphaseOBL( const string & name, Group * const parent ) : @@ -83,11 +64,6 @@ ReactiveCompositionalMultiphaseOBL::ReactiveCompositionalMultiphaseOBL( const st setInputFlag( InputFlags::REQUIRED ). setDescription( "Enable energy balance calculation and temperature degree of freedom" ); - this->registerWrapper( viewKeyStruct::OBLOperatorsTableFileString(), &m_OBLOperatorsTableFile ). - setInputFlag( InputFlags::REQUIRED ). - setRestartFlags( RestartFlags::NO_WRITE ). - setDescription( "File containing OBL operator values" ); - this->registerWrapper( viewKeyStruct::maxCompFracChangeString(), &m_maxCompFracChange ). setApplyDefaultValue( 1.0 ). setInputFlag( InputFlags::OPTIONAL ). @@ -200,7 +176,7 @@ void ReactiveCompositionalMultiphaseOBL::postInputInitialization() getWrapperDataContext( viewKeyStruct::maxCompFracChangeString() ), m_maxCompFracChange ), InputError ); - m_OBLOperatorsTable = makeOBLOperatorsTable( m_OBLOperatorsTableFile, FunctionManager::getInstance()); + // m_OBLOperatorsTable = makeOBLOperatorsTable( m_OBLOperatorsTableFile, FunctionManager::getInstance()); // Equations: [NC] Molar mass balance, ([1] energy balance if enabled) // Primary variables: [1] pressure, [NC-1] global component fractions, ([1] temperature) @@ -208,6 +184,7 @@ void ReactiveCompositionalMultiphaseOBL::postInputInitialization() m_numOBLOperators = COMPUTE_NUM_OPS( m_numPhases, m_numComponents, m_enableEnergyBalance ); + /* GEOS_THROW_IF_NE_MSG( m_numDofPerCell, m_OBLOperatorsTable->numDims(), GEOS_FMT( "The number of degrees of freedom per cell used in the solver (at {}) has a value of {}, " "whereas it as a value of {} in the operator table (at {}).", @@ -222,8 +199,8 @@ void ReactiveCompositionalMultiphaseOBL::postInputInitialization() getWrapperDataContext( viewKeyStruct::elemDofFieldString() ), m_numDofPerCell, m_OBLOperatorsTable->numDims(), m_OBLOperatorsTableFile ), - InputError ); - + InputError ); + */ } void ReactiveCompositionalMultiphaseOBL::registerDataOnMesh( Group & meshBodies ) @@ -1337,12 +1314,26 @@ void ReactiveCompositionalMultiphaseOBL::updateOBLOperators( ObjectManagerBase & { GEOS_MARK_FUNCTION; - OBLOperatorsKernelFactory:: - createAndLaunch< parallelDevicePolicy<> >( m_numPhases, - m_numComponents, - m_enableEnergyBalance, - dataGroup, - *m_OBLOperatorsTable ); + auto const constitutiveModels = dataGroup.getGroupPointer( ElementSubRegionBase::groupKeyStruct::constitutiveModelsString() ); + + if( constitutiveModels ) + { + for( auto & subGroup : constitutiveModels->getSubGroups() ) + { + if( typeid(*subGroup.second) == typeid(constitutive::OBLFluid) ) + { + auto * oblFluid = dynamic_cast< constitutive::OBLFluid * >( subGroup.second ); + oblFluid->initialize(); + + OBLOperatorsKernelFactory:: + createAndLaunch< parallelDevicePolicy<> >( m_numPhases, + m_numComponents, + m_enableEnergyBalance, + dataGroup, + oblFluid->getTable() ); + } + } + } } diff --git a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.hpp b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.hpp index 8e12090e9aa..5f1a9857524 100644 --- a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.hpp +++ b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.hpp @@ -241,8 +241,6 @@ class ReactiveCompositionalMultiphaseOBL : public FlowSolverBase static constexpr char const * phaseNamesString() { return "phaseNames"; } - static constexpr char const * OBLOperatorsTableFileString() { return "OBLOperatorsTableFile"; } - static constexpr char const * transMultExpString() { return "transMultExp"; } static constexpr char const * maxCompFracChangeString() { return "maxCompFractionChange"; } @@ -328,11 +326,8 @@ class ReactiveCompositionalMultiphaseOBL : public FlowSolverBase /// the number of OBL operators integer m_numOBLOperators; - /// OBL operators table file (if OBL physics becomes consitutive, multiple regions will be supported ) - Path m_OBLOperatorsTableFile; - /// OBL operators table function tabulated vs all primary variables - MultivariableTableFunction const * m_OBLOperatorsTable; + // MultivariableTableFunction const * m_OBLOperatorsTable; /// flag indicating whether energy balance will be enabled or not integer m_enableEnergyBalance; diff --git a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp index 81e5eb0f65b..6b844572352 100644 --- a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp +++ b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp @@ -25,6 +25,7 @@ #include "common/GEOS_RAJA_Interface.hpp" #include "constitutive/permeability/PermeabilityFields.hpp" #include "functions/MultilinearInterpolatorStaticKernels.hpp" +#include "constitutive/fluid/OBLFluidKernels.hpp" #include "mesh/ElementSubRegionBase.hpp" #include "mesh/ObjectManagerBase.hpp" #include "mesh/utilities/MeshMapUtilities.hpp" @@ -40,251 +41,10 @@ namespace geos namespace reactiveCompositionalMultiphaseOBLKernels { -static constexpr real64 minValueForDivision = 1e-10; - - -// The number of operators in use depends on: -// 1. Number of phases -// 2. Number of components -// 3. Features required in simulation (now its only one - Energy balance) -// This number needs to be used in solver and in kernels (as a template parameter) -// IMHO, this number is too big ( order of 10-100) to be treated via a kernelLaunchSelectorSwitch construct -// Hence, a way to define it once and for all is needed. -// Could be constexpr member of solver, but passing constexpr lambdas require -std=c++17 if I`m not mistaken - -constexpr integer COMPUTE_NUM_OPS ( integer const NP, integer const NC, bool ENERGY ) -{ - auto DOF = NC + ENERGY; - return DOF /*accumulation*/ + - DOF * NP /*flux*/ + - NP /*up_constant*/ + - DOF * NP /*gradient*/ + - DOF /*kinetic rate*/ + - 2 /*rock internal energy and conduction*/ + - 2 * NP /*gravity and capillarity*/ + - 1 /*rock porosity*/ + - 1; -} - - -/******************************** Kernel launch machinery ********************************/ -namespace internal -{ - -template< bool ENABLE_ENERGY, integer NUM_PHASES, typename T, typename LAMBDA > -void kernelLaunchSelectorCompSwitch( T numComps, LAMBDA && lambda ) -{ - static_assert( std::is_integral< T >::value, "kernelLaunchSelectorCompSwitch: type should be integral" ); - - switch( numComps ) - { - case 1: - { lambda( std::integral_constant< T, NUM_PHASES >(), std::integral_constant< T, 1 >(), std::integral_constant< bool, ENABLE_ENERGY >() ); return; } - case 2: - { lambda( std::integral_constant< T, NUM_PHASES >(), std::integral_constant< T, 2 >(), std::integral_constant< bool, ENABLE_ENERGY >() ); return; } - case 3: - { lambda( std::integral_constant< T, NUM_PHASES >(), std::integral_constant< T, 3 >(), std::integral_constant< bool, ENABLE_ENERGY >() ); return; } - case 4: - { lambda( std::integral_constant< T, NUM_PHASES >(), std::integral_constant< T, 4 >(), std::integral_constant< bool, ENABLE_ENERGY >() ); return; } - case 5: - { lambda( std::integral_constant< T, NUM_PHASES >(), std::integral_constant< T, 5 >(), std::integral_constant< bool, ENABLE_ENERGY >()); return; } - default: - { GEOS_ERROR( "Unsupported number of components: " << numComps ); } - } -} - -template< bool ENABLE_ENERGY, typename T, typename LAMBDA > -void kernelLaunchSelectorPhaseSwitch( T numPhases, T numComps, LAMBDA && lambda ) -{ - static_assert( std::is_integral< T >::value, "kernelLaunchSelectorPhaseSwitch: type should be integral" ); - - switch( numPhases ) - { - case 1: - { kernelLaunchSelectorCompSwitch< ENABLE_ENERGY, 1 >( numComps, lambda ); return; } - case 2: - { kernelLaunchSelectorCompSwitch< ENABLE_ENERGY, 2 >( numComps, lambda ); return; } - case 3: - { kernelLaunchSelectorCompSwitch< ENABLE_ENERGY, 3 >( numComps, lambda ); return; } - default: - { GEOS_ERROR( "Unsupported number of phases: " << numPhases ); } - } -} - -template< typename T, typename LAMBDA > -void kernelLaunchSelectorEnergySwitch( T numPhases, T numComps, bool enableEnergyBalance, LAMBDA && lambda ) -{ - if( enableEnergyBalance ) - { - kernelLaunchSelectorPhaseSwitch< true >( numPhases, numComps, lambda ); - } - else - { - kernelLaunchSelectorPhaseSwitch< false >( numPhases, numComps, lambda ); - } -} - -} // namespace internal - - -/******************************** OBLOperatorsKernel ********************************/ - -/** - * @class OBLOperatorsKernel - * @tparam NUM_PHASES number of phases - * @tparam NUM_COMPS number of components - * @tparam ENABLE_ENERGY flag if energy balance equation is assembled - * @brief Compute OBL Operators and derivatives - */ -template< integer NUM_PHASES, integer NUM_COMPS, bool ENABLE_ENERGY > -class OBLOperatorsKernel -{ -public: - /// Compile time value for the energy balance switch - static constexpr integer enableEnergyBalance = ENABLE_ENERGY; - /// Compile time value for the number of components - static constexpr integer numComps = NUM_COMPS; - - /// Compile time value for the number of dimensions - static constexpr integer numDofs = numComps + enableEnergyBalance; - // /// Compile time value for the number of operators - static constexpr integer numOps = COMPUTE_NUM_OPS( NUM_PHASES, NUM_COMPS, ENABLE_ENERGY ); - - static constexpr real64 barToPascalMult = 1e5; - static constexpr real64 pascalToBarMult = 1.0 / 1e5; +using namespace oblFluidKernels; - /** - * @brief Performs the kernel launch - * @tparam POLICY the policy used in the RAJA kernels - * @tparam KERNEL_TYPE the kernel type - * @param[in] numElems the number of elements - * @param[inout] kernelComponent the kernel component providing access to the compute function - */ - template< typename POLICY, typename KERNEL_TYPE > - static void - launch( localIndex const numElems, - KERNEL_TYPE const & kernelComponent ) - { - forAll< POLICY >( numElems, [=] GEOS_HOST_DEVICE ( localIndex const ei ) - { - kernelComponent.compute( ei ); - } ); - } - - /** - * @brief Constructor - * @param[in] subRegion the element subregion - * @param[in] OBLOperatorsTable the OBL table function kernel - */ - OBLOperatorsKernel( ObjectManagerBase & subRegion, - MultilinearInterpolatorStaticKernel< numDofs, numOps > OBLOperatorsTable ) - : - m_OBLOperatorsTable( OBLOperatorsTable ), - m_pressure( subRegion.getField< fields::flow::pressure >() ), - m_compFrac( subRegion.getField< fields::flow::globalCompFraction >() ), - m_temperature( subRegion.getField< fields::flow::temperature >() ), - m_OBLOperatorValues ( subRegion.getField< fields::flow::OBLOperatorValues >()), - m_OBLOperatorDerivatives ( subRegion.getField< fields::flow::OBLOperatorDerivatives >()) - {} - - /** - * @brief Compute the operator values and derivatives for an element - * @param[in] ei the element index - */ - GEOS_HOST_DEVICE - inline - void compute( localIndex const ei ) const - { - arraySlice1d< real64 const, compflow::USD_COMP - 1 > const compFrac = m_compFrac[ei]; - arraySlice1d< real64, compflow::USD_OBL_VAL - 1 > const & OBLVals = m_OBLOperatorValues[ei]; - arraySlice2d< real64, compflow::USD_OBL_DER - 1 > const & OBLDers = m_OBLOperatorDerivatives[ei]; - real64 state[numDofs]; - - // we need to convert pressure from Pa (internal unit in GEOSX) to bar (internal unit in DARTS) - state[0] = m_pressure[ei] * pascalToBarMult; - - // the last component fraction is not used to define the state - for( integer i = 1; i < numComps; ++i ) - { - state[i] = compFrac[i - 1]; - } - - if( enableEnergyBalance ) - { - state[numDofs - 1] = m_temperature[ei]; - } - - m_OBLOperatorsTable.compute( state, OBLVals, OBLDers ); - - // we do not perform derivatives unit conversion here: - // instead we postpone it till all the derivatives are fully formed, and only then apply the factor only once in 'complete' function - // scaling the whole system might be even better solution (every pressure column needs to be multiplied by pascalToBarMult) - } - -private: - - // inputs - MultilinearInterpolatorStaticKernel< numDofs, numOps > m_OBLOperatorsTable; - - // Views on primary variables and their updates - arrayView1d< real64 const > m_pressure; - arrayView2d< real64 const, compflow::USD_COMP > m_compFrac; - arrayView1d< real64 const > m_temperature; - - // outputs - - // Views on OBL operator values and derivatives - arrayView2d< real64, compflow::USD_OBL_VAL > m_OBLOperatorValues; - arrayView3d< real64, compflow::USD_OBL_DER > m_OBLOperatorDerivatives; -}; - -/** - * @class OBLOperatorsKernelFactory - */ -class OBLOperatorsKernelFactory -{ -public: - - /** - * @brief Create a new kernel and launch - * @tparam POLICY the policy used in the RAJA kernel - * @param[in] numPhases the number of phases - * @param[in] numComponents the number of components - * @param[in] enableEnergyBalance flag if energy balance equation is assembled - * @param[in] subRegion the element subregion - * @param[in] function the OBL table function - */ - template< typename POLICY > - static void - createAndLaunch( integer const numPhases, - integer const numComponents, - bool const enableEnergyBalance, - ObjectManagerBase & subRegion, - MultivariableTableFunction const & function ) - { - internal::kernelLaunchSelectorEnergySwitch( numPhases, numComponents, enableEnergyBalance, [&] ( auto NP, auto NC, auto E ) - { - integer constexpr ENABLE_ENERGY = E(); - integer constexpr NUM_PHASES = NP(); - integer constexpr NUM_COMPS = NC(); - integer constexpr NUM_DIMS = ENABLE_ENERGY + NUM_COMPS; - integer constexpr NUM_OPS = COMPUTE_NUM_OPS( NUM_PHASES, NUM_COMPS, ENABLE_ENERGY ); - - OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY > - kernel( subRegion, - MultilinearInterpolatorStaticKernel< NUM_DIMS, NUM_OPS >( function.getAxisMinimums(), - function.getAxisMaximums(), - function.getAxisPoints(), - function.getAxisSteps(), - function.getAxisStepInvs(), - function.getAxisHypercubeMults(), - function.getHypercubeData() - ) ); - OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY >::template launch< POLICY >( subRegion.size(), kernel ); - } ); - } +static constexpr real64 minValueForDivision = 1e-10; -}; /******************************** ElementBasedAssemblyKernel ********************************/ @@ -569,7 +329,7 @@ class ElementBasedAssemblyKernelFactory CRSMatrixView< real64, globalIndex const > const & localMatrix, arrayView1d< real64 > const & localRhs ) { - internal::kernelLaunchSelectorEnergySwitch( numPhases, numComps, enableEnergyBalance, [&] ( auto NP, auto NC, auto E ) + oblFluidKernels::internal::kernelLaunchSelectorEnergySwitch( numPhases, numComps, enableEnergyBalance, [&] ( auto NP, auto NC, auto E ) { integer constexpr ENABLE_ENERGY = E(); integer constexpr NUM_PHASES = NP(); @@ -1209,7 +969,7 @@ class FaceBasedAssemblyKernelFactory CRSMatrixView< real64, globalIndex const > const & localMatrix, arrayView1d< real64 > const & localRhs ) { - internal::kernelLaunchSelectorEnergySwitch( numPhases, numComps, enableEnergyBalance, [&] ( auto NP, auto NC, auto E ) + oblFluidKernels::internal::kernelLaunchSelectorEnergySwitch( numPhases, numComps, enableEnergyBalance, [&] ( auto NP, auto NC, auto E ) { integer constexpr ENABLE_ENERGY = E(); integer constexpr NUM_PHASES = NP(); diff --git a/src/coreComponents/schema/schema.xsd b/src/coreComponents/schema/schema.xsd index 8bcb61ab88b..eff3c5b9c16 100644 --- a/src/coreComponents/schema/schema.xsd +++ b/src/coreComponents/schema/schema.xsd @@ -729,6 +729,10 @@ + + + + @@ -3163,8 +3167,6 @@ Local- Add jump stabilization on interior of macro elements--> - - @@ -4199,6 +4201,7 @@ Local- Add jump stabilization on interior of macro elements--> + @@ -5127,6 +5130,16 @@ If you want to do a three-phase simulation, please use instead wettingIntermedia + + + + + + + + + + diff --git a/src/coreComponents/schema/schema.xsd.other b/src/coreComponents/schema/schema.xsd.other index 215191d89f5..7a533b0a770 100644 --- a/src/coreComponents/schema/schema.xsd.other +++ b/src/coreComponents/schema/schema.xsd.other @@ -1456,6 +1456,7 @@ + @@ -2396,6 +2397,7 @@ + From 16542ba145afad1aebb5a8ab80e58e25cd63bd84 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Wed, 9 Oct 2024 17:45:21 +0200 Subject: [PATCH 11/42] Move hypercube and point data storage from adaptive interpolation kernel to PythonFunction --- ...MultilinearInterpolatorAdaptiveKernels.hpp | 23 +----- .../MultilinearInterpolatorBaseKernels.hpp | 14 ---- .../functions/PythonFunction.hpp | 76 ++++++++++++++++++- .../functions/unitTests/testFunctions.cpp | 2 +- 4 files changed, 77 insertions(+), 38 deletions(-) diff --git a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp index 9c79010ea29..767f31893fc 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp @@ -73,7 +73,7 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase array1d< real64 > const & axisSteps, array1d< real64 > const & axisStepInvs, array1d< longIndex > const & axisHypercubeMults, - const PythonFunction* evalFunc ): + PythonFunction* evalFunc ): MultilinearInterpolatorBaseKernel( axisMinimums, axisMaximums, axisPoints, @@ -95,6 +95,7 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase stackArray1d const & getPointData(longIndex const pointIndex) const { + auto & m_pointData = m_evalFunc->getPointData(); auto item = m_pointData.find(pointIndex); if (item == m_pointData.end()) { @@ -149,6 +150,7 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase real64 const * getHypercubeData( longIndex const hypercubeIndex ) const override { + auto & m_hypercubeData = m_evalFunc->getHypercubeData(); auto item = m_hypercubeData.find(hypercubeIndex); if (item == m_hypercubeData.end()) { @@ -175,24 +177,7 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase /** * @brief wrapper providing interface to Python function */ - const PythonFunction* m_evalFunc; - /** - * @brief adaptive point storage: the values of operators at requested supporting points - * Storage is grown dynamically in the process of simulation. - * Only supporting points that are required for interpolation are computed and added - */ - mutable unordered_map> m_pointData; - /** - * @brief adaptive hypercube storage: the values of operators at every vertex of reqested hypercubes - * Storage is grown dynamically in the process of simulation - * Only hypercubes that are required for interpolation are computed and added - * - * In fact it is an excess storage used to reduce memory accesses during interpolation. - * Here all values of all vertexes of requested hypercube are stored consecutevely and are accessed via a single index - * Usage of point_data for interpolation directly would require N_VERTS memory accesses (>1000 accesses for 10-dimensional space) - * * - */ - mutable unordered_map> m_hypercubeData; + PythonFunction* m_evalFunc; }; } /* namespace geos */ diff --git a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp index 2a23f8a06a5..8d99a8ec495 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp @@ -20,20 +20,6 @@ #ifndef GEOS_FUNCTIONS_MULTILINEARINTERPOLATORBASEKERNELS_HPP_ #define GEOS_FUNCTIONS_MULTILINEARINTERPOLATORBASEKERNELS_HPP_ -namespace std -{ - template <> - struct hash<__uint128_t> - { - size_t operator()(const __uint128_t& x) const noexcept - { - size_t h1 = std::hash{}(static_cast(x)); - size_t h2 = std::hash{}(static_cast(x >> 64)); - return h1 ^ (h2 * 0x9e3779b97f4a7c15 + 0x7f4a7c15); // Use a large prime multiplier and a random offset - } - }; -}; - namespace geos { diff --git a/src/coreComponents/functions/PythonFunction.hpp b/src/coreComponents/functions/PythonFunction.hpp index 62b7f0f33e2..7df132a01aa 100644 --- a/src/coreComponents/functions/PythonFunction.hpp +++ b/src/coreComponents/functions/PythonFunction.hpp @@ -23,10 +23,30 @@ #include #include "common/DataTypes.hpp" -namespace geos +namespace std { + template <> + struct hash<__uint128_t> + { + size_t operator()(const __uint128_t& x) const noexcept + { + size_t h1 = std::hash{}(static_cast(x)); + size_t h2 = std::hash{}(static_cast(x >> 64)); + return h1 ^ (h2 * 0x9e3779b97f4a7c15 + 0x7f4a7c15); // Use a large prime multiplier and a random offset + } + }; +}; -template< integer NUM_DIMS, integer NUM_OPS > +namespace geos +{ +/** + * @class PythonFunction + * @brief A wrapper class to interface Python functions for use in C++ computations. + * + * @tparam NUM_DIMS number of dimensions (inputs) + * @tparam NUM_OPS number of interpolated functions (outputs) + */ +template< integer NUM_DIMS, integer NUM_OPS, typename INDEX_T = __uint128_t > class PythonFunction { public: @@ -36,11 +56,17 @@ class PythonFunction /// Compile time value for the number of operators (interpolated functions, outputs) static constexpr integer numOps = NUM_OPS; + /// Compile time value for the number of hypercube vertices + static constexpr integer numVerts = 1 << numDims; + + /// Datatype used for indexing + typedef INDEX_T longIndex; + /// Python function reference to be called in evaluate - mutable PyObject* py_evaluate_func = nullptr; + PyObject* py_evaluate_func = nullptr; /// Python function reference to be called for evaluation of derivatives - mutable PyObject* py_derivative_func = nullptr; + PyObject* py_derivative_func = nullptr; /** * @brief Construct a new wrapper for python function @@ -274,6 +300,48 @@ class PythonFunction Py_DECREF(args); } } + + GEOS_HOST_DEVICE + inline + unordered_map> const & + getPointData() const + { return m_pointData; } + + GEOS_HOST_DEVICE + inline + unordered_map> & + getPointData() + { return m_pointData; } + + GEOS_HOST_DEVICE + inline + unordered_map> const & + getHypercubeData() const + { return m_hypercubeData; } + + GEOS_HOST_DEVICE + inline + unordered_map> & + getHypercubeData() + { return m_hypercubeData; } +protected: + /** + * @brief adaptive point storage: the values of operators at requested supporting points + * Storage is grown dynamically in the process of simulation. + * Only supporting points that are required for interpolation are computed and added + */ + unordered_map> m_pointData; + /** + * @brief adaptive hypercube storage: the values of operators at every vertex of reqested hypercubes + * Storage is grown dynamically in the process of simulation + * Only hypercubes that are required for interpolation are computed and added + * + * In fact it is an excess storage used to reduce memory accesses during interpolation. + * Here all values of all vertexes of requested hypercube are stored consecutevely and are accessed via a single index + * Usage of point_data for interpolation directly would require N_VERTS memory accesses (>1000 accesses for 10-dimensional space) + * * + */ + unordered_map> m_hypercubeData; }; } /* namespace geos */ diff --git a/src/coreComponents/functions/unitTests/testFunctions.cpp b/src/coreComponents/functions/unitTests/testFunctions.cpp index 1b95442517b..0b7ff6a5fb6 100644 --- a/src/coreComponents/functions/unitTests/testFunctions.cpp +++ b/src/coreComponents/functions/unitTests/testFunctions.cpp @@ -944,7 +944,7 @@ template< integer NUM_DIMS, integer NUM_OPS > void getMultilinearAdaptiveInterpolation( integer numAxisPts, real64 lowerBound, real64 upperBound, - PythonFunction const & func, + PythonFunction & func, array1d const & coordinates, arrayView2d< real64, compflow::USD_OBL_VAL > const & values, arrayView3d< real64, compflow::USD_OBL_DER > const & derivatives ) From 4df5792cb33ace58bc3a3b912caba41b9de84f62 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Thu, 10 Oct 2024 14:11:55 +0200 Subject: [PATCH 12/42] Initialize PythonFunction in OBLFluid, OBL axes parameters are moved to PythonFunction --- .../constitutive/fluid/OBLFluid.cpp | 30 +++- .../constitutive/fluid/OBLFluid.hpp | 18 +- .../constitutive/fluid/OBLFluidKernels.hpp | 24 ++- .../functions/FunctionManager.cpp | 19 ++- .../functions/FunctionManager.hpp | 2 +- ...MultilinearInterpolatorAdaptiveKernels.hpp | 39 ++--- .../functions/PythonFunction.hpp | 160 +++++++++++++++--- .../functions/unitTests/testFunctions.cpp | 44 ++--- .../ReactiveCompositionalMultiphaseOBL.cpp | 2 +- src/coreComponents/schema/schema.xsd.other | 2 + 10 files changed, 242 insertions(+), 98 deletions(-) diff --git a/src/coreComponents/constitutive/fluid/OBLFluid.cpp b/src/coreComponents/constitutive/fluid/OBLFluid.cpp index 433d4dd8e9a..e6f37c77187 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluid.cpp +++ b/src/coreComponents/constitutive/fluid/OBLFluid.cpp @@ -29,7 +29,8 @@ using namespace dataRepository; namespace constitutive { -MultivariableTableFunction const * makeOBLOperatorsTable( string const & OBLOperatorsTableFile, +MultivariableTableFunction const * +makeOBLOperatorsTable( string const & OBLOperatorsTableFile, string const & OBLFluidName, FunctionManager & functionManager ) { @@ -46,9 +47,26 @@ MultivariableTableFunction const * makeOBLOperatorsTable( string const & OBLOper } } +template +PythonFunction * +makePythonFunction(string const & OBLFluidName, FunctionManager & functionManager) +{ + string const pythonFunctionName = OBLFluidName + "PythonFunction"; + if (functionManager.hasGroup>(pythonFunctionName)) + { + return functionManager.getGroupPointer>(pythonFunctionName); + } + else + { + PythonFunction * function = dynamicCast *>(functionManager.createChild("PythonFunction", pythonFunctionName)); + return function; + } +} + OBLFluid::OBLFluid( string const & name, Group * const parent ) : ConstitutiveBase( name, parent ), - m_OBLOperatorsTable( nullptr ) + m_OBLOperatorsTable( nullptr ), + m_pythonFunction( nullptr ) { this->registerWrapper( viewKeyStruct::interpolatorModeString(), &m_interpolatorModeString ). setInputFlag( InputFlags::REQUIRED ). @@ -63,12 +81,6 @@ OBLFluid::OBLFluid( string const & name, Group * const parent ) setDescription( "File containing OBL operator values for static mode interpolation" ); } -OBLFluid::~OBLFluid() -{ - if (m_OBLOperatorsTable) - delete m_OBLOperatorsTable; -} - void OBLFluid::postInputInitialization() { ConstitutiveBase::postInputInitialization(); @@ -120,6 +132,8 @@ void OBLFluid::postInputInitialization() if (m_interpolatorMode == OBLInterpolatorMode::Static) m_OBLOperatorsTable = makeOBLOperatorsTable( m_OBLOperatorsTableFile, getName(), FunctionManager::getInstance()); + else if (m_interpolatorMode == OBLInterpolatorMode::Adaptive) + m_pythonFunction = makePythonFunction( getName(), FunctionManager::getInstance()); // raise intialization flag m_isInitialized = true; diff --git a/src/coreComponents/constitutive/fluid/OBLFluid.hpp b/src/coreComponents/constitutive/fluid/OBLFluid.hpp index 9020620ad2a..20bcd7fd32e 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluid.hpp +++ b/src/coreComponents/constitutive/fluid/OBLFluid.hpp @@ -43,8 +43,9 @@ enum OBLInterpolatorType : integer class OBLFluid : public ConstitutiveBase { public: + typedef __uint128_t longIndex; + OBLFluid( string const & name, Group * const parent ); - ~OBLFluid(); /** * @brief name of the constitutive in the object catalog * @return string that contains the catalog name to generate a new object through the object catalog. @@ -72,7 +73,17 @@ class OBLFluid : public ConstitutiveBase { GEOS_ERROR_IF( m_OBLOperatorsTable == nullptr, "m_OBLOperatorsTable is not initialized" ); return *m_OBLOperatorsTable; - }; + } + /** + * @brief getter to the Python-based evaluator + * @return pointer to the Python-based evaluator. + */ + template + PythonFunction * getPythonFunction() + { + GEOS_ERROR_IF( m_pythonFunction == nullptr, "m_pythonFunction is not initialized" ); + return m_pythonFunction; + } /** * @brief initialize input */ @@ -112,6 +123,9 @@ class OBLFluid : public ConstitutiveBase /// OBL operators table function tabulated vs all primary variables MultivariableTableFunction const * m_OBLOperatorsTable; + /// OBL operators with access to Python-base exact evaluator + PythonFunction * m_pythonFunction; + /// Flag to check if contitutive is initialized or not bool m_isInitialized = false; diff --git a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp index fb7fd6250fd..f84eea6bc95 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp +++ b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp @@ -19,7 +19,8 @@ #ifndef GEOS_CONSTITUTIVE_FLUID_OBLFLUIDKERNELS_HPP_ #define GEOS_CONSTITUTIVE_FLUID_OBLFLUIDKERNELS_HPP_ -#include "functions/MultilinearInterpolatorBaseKernels.hpp" +#include "functions/MultilinearInterpolatorStaticKernels.hpp" +#include "functions/MultilinearInterpolatorAdaptiveKernels.hpp" #include "physicsSolvers/fluidFlow/CompositionalMultiphaseBaseFields.hpp" #include "physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLFields.hpp" @@ -247,7 +248,7 @@ class OBLOperatorsKernelFactory integer const numComponents, bool const enableEnergyBalance, ObjectManagerBase & subRegion, - MultivariableTableFunction const & function ) + constitutive::OBLFluid * oblFluid ) { internal::kernelLaunchSelectorEnergySwitch( numPhases, numComponents, enableEnergyBalance, [&] ( auto NP, auto NC, auto E ) { @@ -257,7 +258,10 @@ class OBLOperatorsKernelFactory integer constexpr NUM_DIMS = ENABLE_ENERGY + NUM_COMPS; integer constexpr NUM_OPS = COMPUTE_NUM_OPS( NUM_PHASES, NUM_COMPS, ENABLE_ENERGY ); - MultilinearInterpolatorStaticKernel< NUM_DIMS, NUM_OPS > const interpolationKernel( + if ( oblFluid->getInterpolatorMode() == constitutive::OBLInterpolatorMode::Static ) + { + MultivariableTableFunction const& function = oblFluid->getTable(); + MultilinearInterpolatorStaticKernel< NUM_DIMS, NUM_OPS > const interpolationKernel( function.getAxisMinimums(), function.getAxisMaximums(), function.getAxisPoints(), @@ -266,11 +270,17 @@ class OBLOperatorsKernelFactory function.getAxisHypercubeMults(), function.getHypercubeData() ); + + OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY > kernel( subRegion, &interpolationKernel); + OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY >::template launch< POLICY >( subRegion.size(), kernel ); + } + else /* if ( oblFluid->getInterpolatorMode() == constitutive::OBLInterpolatorMode::Adaptive ) */ + { + MultilinearInterpolatorAdaptiveKernel< NUM_DIMS, NUM_OPS > const interpolationKernel( oblFluid->getPythonFunction() ); + OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY > kernel( subRegion, &interpolationKernel); + OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY >::template launch< POLICY >( subRegion.size(), kernel ); + } - OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY > - kernel( subRegion, - &interpolationKernel); - OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY >::template launch< POLICY >( subRegion.size(), kernel ); } ); } diff --git a/src/coreComponents/functions/FunctionManager.cpp b/src/coreComponents/functions/FunctionManager.cpp index 5cf652a8593..0c47243d6de 100644 --- a/src/coreComponents/functions/FunctionManager.cpp +++ b/src/coreComponents/functions/FunctionManager.cpp @@ -18,6 +18,7 @@ */ #include "FunctionManager.hpp" +#include "PythonFunction.hpp" namespace geos { @@ -54,8 +55,19 @@ Group * FunctionManager::createChild( string const & functionCatalogKey, string const & functionName ) { GEOS_LOG_RANK_0( " " << functionCatalogKey << ": " << functionName ); - std::unique_ptr< FunctionBase > function = FunctionBase::CatalogInterface::factory( functionCatalogKey, functionName, this ); - return &this->registerGroup< FunctionBase >( functionName, std::move( function ) ); + + if (functionCatalogKey == "PythonFunction") + { + // Create PythonFunction instance + std::unique_ptr> function = std::make_unique>(functionName, this); + return &this->registerGroup>(functionName, std::move(function)); + } + else + { + // Create FunctionBase-derived instance + std::unique_ptr function = FunctionBase::CatalogInterface::factory(functionCatalogKey, functionName, this); + return &this->registerGroup(functionName, std::move(function)); + } } @@ -66,6 +78,9 @@ void FunctionManager::expandObjectCatalogs() { createChild( catalogIter.first, catalogIter.first ); } + + // Register an example of PythonFunction + createChild("PythonFunction", "PythonFunction"); } } // end of namespace geos diff --git a/src/coreComponents/functions/FunctionManager.hpp b/src/coreComponents/functions/FunctionManager.hpp index 9c5359fb622..a54b52a533e 100644 --- a/src/coreComponents/functions/FunctionManager.hpp +++ b/src/coreComponents/functions/FunctionManager.hpp @@ -61,7 +61,7 @@ class FunctionManager : public dataRepository::Group * @param functionName the name of the new FunctionManager object in the repository * @return the group child */ - virtual Group * createChild( string const & functionCatalogKey, string const & functionName ) override; + virtual Group * createChild( string const & functionCatalogKey, string const & functionName) override; /** * @brief This function is used to expand any catalogs in the data structure diff --git a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp index 767f31893fc..5af5f85f9b6 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp @@ -58,28 +58,15 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase /** * @brief Construct a new Multilinear Interpolator Adaptive Kernel object - * - * @param[in] axisMinimums minimum coordinate for each axis - * @param[in] axisMaximums maximum coordinate for each axis - * @param[in] axisPoints number of discretization points between minimum and maximum for each axis - * @param[in] axisSteps axis interval lengths (axes are discretized uniformly) - * @param[in] axisStepInvs inversions of axis interval lengths (axes are discretized uniformly) - * @param[in] axisHypercubeMults hypercube index mult factors for each axis * @param[in] evalFunc evaluator of exact function values */ - MultilinearInterpolatorAdaptiveKernel( array1d< real64 > const & axisMinimums, - array1d< real64 > const & axisMaximums, - array1d< integer > const & axisPoints, - array1d< real64 > const & axisSteps, - array1d< real64 > const & axisStepInvs, - array1d< longIndex > const & axisHypercubeMults, - PythonFunction* evalFunc ): - MultilinearInterpolatorBaseKernel( axisMinimums, - axisMaximums, - axisPoints, - axisSteps, - axisStepInvs, - axisHypercubeMults), + MultilinearInterpolatorAdaptiveKernel( PythonFunction* evalFunc ): + MultilinearInterpolatorBaseKernel( evalFunc->getAxisMinimums(), + evalFunc->getAxisMaximums(), + evalFunc->getAxisPoints(), + evalFunc->getAxisSteps(), + evalFunc->getAxisStepInvs(), + evalFunc->getAxisHypercubeMults() ), m_evalFunc(evalFunc) {}; protected: @@ -92,14 +79,14 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase * @return operator values at given point */ GEOS_HOST_DEVICE - stackArray1d const & + array1d const & getPointData(longIndex const pointIndex) const { auto & m_pointData = m_evalFunc->getPointData(); auto item = m_pointData.find(pointIndex); if (item == m_pointData.end()) { - stackArray1d newPoint (numOps); + array1d newPoint (numOps); this->getPointCoordinates(pointIndex, m_coordinates); m_evalFunc->evaluate(m_coordinates, newPoint); m_pointData[pointIndex] = newPoint; @@ -118,7 +105,7 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase inline void getHypercubePoints( longIndex const hypercubeIndex, - stackArray1d& hypercubePoints ) const + array1d& hypercubePoints ) const { longIndex axisIdx, remainderIdx = hypercubeIndex; integer pwr = numVerts; @@ -154,8 +141,8 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase auto item = m_hypercubeData.find(hypercubeIndex); if (item == m_hypercubeData.end()) { - stackArray1d points (numVerts); - stackArray1d newHypercube (numVerts * numOps); + array1d points (numVerts); + array1d newHypercube (numVerts * numOps); this->getHypercubePoints(hypercubeIndex, points); @@ -177,7 +164,7 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase /** * @brief wrapper providing interface to Python function */ - PythonFunction* m_evalFunc; + PythonFunction* m_evalFunc; }; } /* namespace geos */ diff --git a/src/coreComponents/functions/PythonFunction.hpp b/src/coreComponents/functions/PythonFunction.hpp index 7df132a01aa..b46093eb481 100644 --- a/src/coreComponents/functions/PythonFunction.hpp +++ b/src/coreComponents/functions/PythonFunction.hpp @@ -22,6 +22,7 @@ #include #include "common/DataTypes.hpp" +#include "dataRepository/Group.hpp" namespace std { @@ -43,21 +44,20 @@ namespace geos * @class PythonFunction * @brief A wrapper class to interface Python functions for use in C++ computations. * - * @tparam NUM_DIMS number of dimensions (inputs) - * @tparam NUM_OPS number of interpolated functions (outputs) + * @tparam INDEX_T datatype used for indexing in multidimensional space */ -template< integer NUM_DIMS, integer NUM_OPS, typename INDEX_T = __uint128_t > -class PythonFunction +template< typename INDEX_T = __uint128_t > +class PythonFunction : public dataRepository::Group { public: - /// Compile time value for the number of table dimensions (inputs) - static constexpr integer numDims = NUM_DIMS; + /// Number of table dimensions (inputs) + integer numDims; - /// Compile time value for the number of operators (interpolated functions, outputs) - static constexpr integer numOps = NUM_OPS; + /// Number of operators (interpolated functions, outputs) + integer numOps; - /// Compile time value for the number of hypercube vertices - static constexpr integer numVerts = 1 << numDims; + /// Number of hypercube vertices + integer numVerts; /// Datatype used for indexing typedef INDEX_T longIndex; @@ -70,15 +70,19 @@ class PythonFunction /** * @brief Construct a new wrapper for python function + * @param[in] name the name of this object manager + * @param[in] parent the parent Group */ - PythonFunction(): py_evaluate_func(nullptr), - py_derivative_func(nullptr) + PythonFunction( const string & name, + Group * const parent ): + dataRepository::Group( name, parent ), + py_evaluate_func(nullptr), + py_derivative_func(nullptr) { // Initialize Python if needed (ensure Python interpreter is initialized) if (!Py_IsInitialized()) Py_Initialize(); } - /** * @brief Desctructor of a wrapper of python function */ @@ -92,7 +96,11 @@ class PythonFunction if (py_derivative_func) Py_XDECREF(py_derivative_func); } - + /** + * @brief The catalog name interface + * @return name of the PythonFunction in the FunctionBase catalog + */ + static string catalogName() { return "PythonFunction"; } /** * @brief Set Python functions for values and (optionally) for their derivatives * @@ -129,6 +137,44 @@ class PythonFunction } } + void setDimensions( integer numberOfDimesions, + integer numberOfOperators ) + { + numDims = numberOfDimesions; + numOps = numberOfOperators; + numVerts = 1 << numDims; + } + + void setAxes( integer numberOfDimesions, + integer numberOfOperators, + real64_array axisMinimums, + real64_array axisMaximums, + integer_array axisPoints ) + { + numDims = numberOfDimesions; + numOps = numberOfOperators; + numVerts = 1 << numDims; + + m_axisMinimums = axisMinimums; + m_axisMaximums = axisMaximums; + m_axisPoints = axisPoints; + + m_axisSteps.resize(numDims); + m_axisStepInvs.resize(numDims); + m_axisHypercubeMults.resize(numDims); + + for( integer dim = 0; dim < numDims; dim++ ) + { + m_axisSteps[dim] = (m_axisMaximums[dim] - m_axisMinimums[dim]) / (m_axisPoints[dim] - 1); + m_axisStepInvs[dim] = 1 / m_axisSteps[dim]; + } + + m_axisHypercubeMults[numDims - 1] = 1; + for( integer dim = numDims - 2; dim >= 0; --dim ) + { + m_axisHypercubeMults[dim] = m_axisHypercubeMults[dim + 1] * (m_axisPoints[dim + 1] - 1); + } + } /** * @brief interpolate all operators values at a given point * @@ -300,37 +346,101 @@ class PythonFunction Py_DECREF(args); } } - + /** + * @brief Retrieves constant point data. + * @return const unordered_map>& + * A constant reference to the point data mapping. + */ GEOS_HOST_DEVICE inline - unordered_map> const & + unordered_map> const & getPointData() const { return m_pointData; } - + /** + * @brief Retrieves modifiable point data. + * @return unordered_map>& + * A reference to the point data mapping, which can be modified by the caller. + */ GEOS_HOST_DEVICE inline - unordered_map> & + unordered_map> & getPointData() { return m_pointData; } - + /** + * @brief Retrieves constant hypercube data. + * @return const unordered_map>& + * A constant reference to the hypercube data mapping. + */ GEOS_HOST_DEVICE inline - unordered_map> const & + unordered_map> const & getHypercubeData() const { return m_hypercubeData; } - + /** + * @brief Retrieves modifiable hypercube data. + * @return unordered_map>& + * A reference to the hypercube data mapping, which can be modified by the caller. + */ GEOS_HOST_DEVICE inline - unordered_map> & + unordered_map> & getHypercubeData() { return m_hypercubeData; } -protected: + /** + * @brief Get the axes minimums + * @return a reference to an array of axes minimums + */ + arrayView1d< real64 const > getAxisMinimums() const { return m_axisMinimums.toViewConst(); } + /** + * @brief Get the axes maximums + * @return a reference to an array of axes maximums + */ + arrayView1d< real64 const > getAxisMaximums() const { return m_axisMaximums.toViewConst(); } + /** + * @brief Get the axes discretization points numbers + * @return a reference to an array of axes discretization points numbers + */ + arrayView1d< integer const > getAxisPoints() const { return m_axisPoints.toViewConst(); } + /** + * @brief Get the axes step sizes + * @return a reference to an array of axes step sizes + */ + arrayView1d< real64 const > getAxisSteps() const { return m_axisSteps.toViewConst(); } + /** + * @brief Get the axes step sizes inversions + * @return a reference to an array of axes step sizes inversions + */ + arrayView1d< real64 const > getAxisStepInvs() const { return m_axisStepInvs.toViewConst(); } + /** + * @brief Get the table axes hypercube index multiplicators + * @return a reference to an array of table axes hypercube index multiplicators + */ + arrayView1d< __uint128_t const > getAxisHypercubeMults() const { return m_axisHypercubeMults.toViewConst(); } +private: + /// Array [numDims] of axis minimum values + array1d m_axisMinimums; + + /// Array [numDims] of axis maximum values + array1d m_axisMaximums; + + /// Array [numDims] of axis discretization points numbers + array1d m_axisPoints; + + /// Array [numDims] of axis interval lengths (axes are discretized uniformly) + array1d m_axisSteps; + + /// Array [numDims] of inversions of axis interval lengths (axes are discretized uniformly) + array1d m_axisStepInvs; + + /// Array [numDims] of hypercube index mult factors for each axis + array1d<__uint128_t> m_axisHypercubeMults; + /** * @brief adaptive point storage: the values of operators at requested supporting points * Storage is grown dynamically in the process of simulation. * Only supporting points that are required for interpolation are computed and added */ - unordered_map> m_pointData; + unordered_map> m_pointData; /** * @brief adaptive hypercube storage: the values of operators at every vertex of reqested hypercubes * Storage is grown dynamically in the process of simulation @@ -341,7 +451,7 @@ class PythonFunction * Usage of point_data for interpolation directly would require N_VERTS memory accesses (>1000 accesses for 10-dimensional space) * * */ - unordered_map> m_hypercubeData; + unordered_map> m_hypercubeData; }; } /* namespace geos */ diff --git a/src/coreComponents/functions/unitTests/testFunctions.cpp b/src/coreComponents/functions/unitTests/testFunctions.cpp index 0b7ff6a5fb6..285ec12fa16 100644 --- a/src/coreComponents/functions/unitTests/testFunctions.cpp +++ b/src/coreComponents/functions/unitTests/testFunctions.cpp @@ -944,40 +944,31 @@ template< integer NUM_DIMS, integer NUM_OPS > void getMultilinearAdaptiveInterpolation( integer numAxisPts, real64 lowerBound, real64 upperBound, - PythonFunction & func, array1d const & coordinates, arrayView2d< real64, compflow::USD_OBL_VAL > const & values, arrayView3d< real64, compflow::USD_OBL_DER > const & derivatives ) { + // Set parameters of state space grid array1d< real64 > const axesMinimums ( NUM_DIMS ); array1d< real64 > const axesMaximums ( NUM_DIMS ); array1d< integer > const axesPoints ( NUM_DIMS ); - array1d< real64 > const axisSteps( NUM_DIMS ); - array1d< real64 > const axisStepInvs( NUM_DIMS ); - array1d< __uint128_t > const axisHypercubeMults( NUM_DIMS ); - for( integer dim = 0; dim < NUM_DIMS; dim++ ) { axesMinimums[dim] = lowerBound; axesMaximums[dim] = upperBound; axesPoints[dim] = numAxisPts; - axisSteps[dim] = (axesMaximums[dim] - axesMinimums[dim]) / (axesPoints[dim] - 1); - axisStepInvs[dim] = 1 / axisSteps[dim]; } - axisHypercubeMults[NUM_DIMS - 1] = 1; - for( integer dim = NUM_DIMS - 2; dim >= 0; --dim ) - { - axisHypercubeMults[dim] = axisHypercubeMults[dim + 1] * (axesPoints[dim + 1] - 1); - } + // Create interface to Python functions + FunctionManager * functionManager = &FunctionManager::getInstance(); + string const pythonFunctionName = "Evaluator_" + std::to_string(numAxisPts); + PythonFunction<> & func = dynamicCast< PythonFunction<> & >( *functionManager->createChild( "PythonFunction", pythonFunctionName ) ); + auto [pyFunc, pyDerivFunc] = definePythonFunction(); + func.setEvaluateFunction(pyFunc, pyDerivFunc); + func.setAxes(NUM_DIMS, NUM_OPS, axesMinimums, axesMaximums, axesPoints); - MultilinearInterpolatorAdaptiveKernel< NUM_DIMS, NUM_OPS > kernel( axesMinimums, - axesMaximums, - axesPoints, - axisSteps, - axisStepInvs, - axisHypercubeMults, - &func ); + // Create interpolation kernel + MultilinearInterpolatorAdaptiveKernel< NUM_DIMS, NUM_OPS > kernel( &func ); arrayView1d< real64 const > const coordinatesView = coordinates.toViewConst(); @@ -1013,11 +1004,6 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) states[i] = distribution( generator ); } - // Create interface to Python functions - PythonFunction func; - auto [pyFunc, pyDerivFunc] = definePythonFunction(); - func.setEvaluateFunction(pyFunc, pyDerivFunc); - // Initialize output arrays using array2dLayoutOBLOpVals = array2d< real64, compflow::LAYOUT_OBL_OPERATOR_VALUES >; using array3dLayoutOBLOpDers = array3d< real64, compflow::LAYOUT_OBL_OPERATOR_DERIVATIVES >; @@ -1032,13 +1018,20 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) arrayView2d< real64, compflow::USD_OBL_VAL > const m_evaluatedValues (evaluatedValues); arrayView3d< real64, compflow::USD_OBL_DER > const m_evaluatedDerivatives (evaluatedDerivatives); + // Create interface to Python functions for evaluation of exact values + FunctionManager * functionManager = &FunctionManager::getInstance(); + PythonFunction<> & func = dynamicCast< PythonFunction<> & >( *functionManager->createChild( "PythonFunction", "ExactEvaluator" ) ); + auto [pyFunc, pyDerivFunc] = definePythonFunction(); + func.setEvaluateFunction(pyFunc, pyDerivFunc); + func.setDimensions(numDims, numOps); + // Python section Py_Initialize(); // Do exact evaluations arrayView1d< real64 const > const coordinatesView = states.toViewConst(); forAll< geos::parallelDevicePolicy< > >( numPts, - [=] GEOS_HOST_DEVICE ( localIndex const ptIndex ) + [&] GEOS_HOST_DEVICE ( localIndex const ptIndex ) { arraySlice1d< real64, compflow::USD_OBL_VAL - 1 > const & ptValues = m_trueValues[ptIndex]; arraySlice2d< real64, compflow::USD_OBL_DER - 1 > const & ptDers = m_trueDerivatives[ptIndex]; @@ -1052,7 +1045,6 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) getMultilinearAdaptiveInterpolation( numAxesPts[i], lowerBound, upperBound, - func, states, m_evaluatedValues, m_evaluatedDerivatives ); diff --git a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp index 37c407d69ad..e76dd0b8852 100644 --- a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp +++ b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp @@ -1330,7 +1330,7 @@ void ReactiveCompositionalMultiphaseOBL::updateOBLOperators( ObjectManagerBase & m_numComponents, m_enableEnergyBalance, dataGroup, - oblFluid->getTable() ); + oblFluid ); } } } diff --git a/src/coreComponents/schema/schema.xsd.other b/src/coreComponents/schema/schema.xsd.other index 7a533b0a770..d074ca4ffc0 100644 --- a/src/coreComponents/schema/schema.xsd.other +++ b/src/coreComponents/schema/schema.xsd.other @@ -332,12 +332,14 @@ + + From c06e8d8537c44d133d0df5f82f76ae1673d12d55 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Thu, 10 Oct 2024 14:38:17 +0200 Subject: [PATCH 13/42] Check if Python function actually assigned to wrapper before launching adaptive kernel --- .../constitutive/fluid/OBLFluidKernels.hpp | 13 ++++++++++--- 1 file changed, 10 insertions(+), 3 deletions(-) diff --git a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp index f84eea6bc95..56dc08736e6 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp +++ b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp @@ -270,17 +270,24 @@ class OBLOperatorsKernelFactory function.getAxisHypercubeMults(), function.getHypercubeData() ); - + OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY > kernel( subRegion, &interpolationKernel); OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY >::template launch< POLICY >( subRegion.size(), kernel ); } else /* if ( oblFluid->getInterpolatorMode() == constitutive::OBLInterpolatorMode::Adaptive ) */ { - MultilinearInterpolatorAdaptiveKernel< NUM_DIMS, NUM_OPS > const interpolationKernel( oblFluid->getPythonFunction() ); + // Check if Python function was assigned to wrapper + auto pyFunctionPtr = oblFluid->getPythonFunction(); + + GEOS_ERROR_IF( pyFunctionPtr->py_evaluate_func == nullptr, + GEOS_FMT( "{}: py_evaluate_func is not specified", + pyFunctionPtr->getName()) + ); + MultilinearInterpolatorAdaptiveKernel< NUM_DIMS, NUM_OPS > const interpolationKernel( pyFunctionPtr ); + OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY > kernel( subRegion, &interpolationKernel); OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY >::template launch< POLICY >( subRegion.size(), kernel ); } - } ); } From 39b2a3c14bff3b7a49311670b9e55d6bb046d895 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Thu, 10 Oct 2024 23:39:01 +0200 Subject: [PATCH 14/42] Expose PythonFunction interfaces to Python --- src/coreComponents/functions/CMakeLists.txt | 8 + .../functions/PythonFunction.hpp | 15 ++ .../functions/python/PyPythonFunction.cpp | 206 ++++++++++++++++++ .../functions/python/PyPythonFunctionType.hpp | 31 +++ src/pygeosx/pygeosx.cpp | 6 + 5 files changed, 266 insertions(+) create mode 100644 src/coreComponents/functions/python/PyPythonFunction.cpp create mode 100644 src/coreComponents/functions/python/PyPythonFunctionType.hpp diff --git a/src/coreComponents/functions/CMakeLists.txt b/src/coreComponents/functions/CMakeLists.txt index 8e73070438c..f6b4968e723 100644 --- a/src/coreComponents/functions/CMakeLists.txt +++ b/src/coreComponents/functions/CMakeLists.txt @@ -33,6 +33,14 @@ if( ENABLE_MATHPRESSO ) list( APPEND dependencyList mathpresso ) endif() +if( ENABLE_PYGEOSX ) + list( APPEND functions_headers + python/PyPythonFunctionType.hpp ) + list( APPEND functions_sources + python/PyPythonFunction.cpp ) + list( APPEND dependencyList Python3::Python pylvarray ) +endif() + geos_decorate_link_dependencies( LIST decoratedDependencies DEPENDENCIES ${dependencyList} ) diff --git a/src/coreComponents/functions/PythonFunction.hpp b/src/coreComponents/functions/PythonFunction.hpp index b46093eb481..681dae09516 100644 --- a/src/coreComponents/functions/PythonFunction.hpp +++ b/src/coreComponents/functions/PythonFunction.hpp @@ -24,6 +24,10 @@ #include "common/DataTypes.hpp" #include "dataRepository/Group.hpp" +#if defined(GEOS_USE_PYGEOSX) + #include "python/PyPythonFunctionType.hpp" +#endif + namespace std { template <> @@ -416,6 +420,17 @@ class PythonFunction : public dataRepository::Group * @return a reference to an array of table axes hypercube index multiplicators */ arrayView1d< __uint128_t const > getAxisHypercubeMults() const { return m_axisHypercubeMults.toViewConst(); } + +#if defined(GEOS_USE_PYGEOSX) + /** + * @brief Return PySolver type. + * @return Return PySolver type. + */ + virtual PyTypeObject * getPythonType() const override + { + return python::getPyPythonFunctionType(); + } +#endif private: /// Array [numDims] of axis minimum values array1d m_axisMinimums; diff --git a/src/coreComponents/functions/python/PyPythonFunction.cpp b/src/coreComponents/functions/python/PyPythonFunction.cpp new file mode 100644 index 00000000000..8e84c4b0670 --- /dev/null +++ b/src/coreComponents/functions/python/PyPythonFunction.cpp @@ -0,0 +1,206 @@ +/* + * ------------------------------------------------------------------------------------------------------------ + * SPDX-License-Identifier: LGPL-2.1-only + * + * Copyright (c) 2016-2024 Lawrence Livermore National Security LLC + * Copyright (c) 2018-2024 Total, S.A + * Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University + * Copyright (c) 2023-2024 Chevron + * Copyright (c) 2019- GEOS/GEOSX Contributors + * All rights reserved + * + * See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. + * ------------------------------------------------------------------------------------------------------------ + */ + +// Python.h must be included first. +#define PY_SSIZE_T_CLEAN +#include + +// Source includes +#include "LvArray/src/python/pythonHelpers.hpp" +#include "functions/PythonFunction.hpp" +#include "PyPythonFunctionType.hpp" +#include "dataRepository/python/PyGroupType.hpp" + + +#define VERIFY_NON_NULL_SELF( self ) \ + PYTHON_ERROR_IF( self == nullptr, PyExc_RuntimeError, "Passed a nullptr as self.", nullptr ) + +#define VERIFY_INITIALIZED( self ) \ + PYTHON_ERROR_IF( self->group == nullptr, PyExc_RuntimeError, "The PyPythonFunction is not initialized.", nullptr ) + +namespace geos +{ +namespace python +{ + +struct PyPythonFunction +{ + PyObject_HEAD + + static constexpr char const * docString = + "A Python interface to geos::PythonFunction."; + + geos::PythonFunction<> * group; +}; + + +/** + * @brief Allocate a new PyPythonFunction object + */ +static PyObject * PyPythonFunction_new( PyTypeObject *type, PyObject *args, PyObject *kwds ) +{ + GEOS_UNUSED_VAR( args, kwds ); + PyPythonFunction *self; + + // Allocate memory for the Python object + self = (PyPythonFunction *)type->tp_alloc( type, 0 ); + if( self != nullptr ) + { + self->group = nullptr; // Initialize the pyFunc to nullptr (not yet assigned) + } + + return (PyObject *)self; +} +/** + * @brief String representation of PyPythonFunction object + */ +static PyObject * PyPythonFunction_repr( PyObject * const obj ) noexcept +{ + PyPythonFunction const * const pyPythonFunc = reinterpret_cast( obj ); + if( pyPythonFunc == nullptr ) + { + return nullptr; + } + + VERIFY_INITIALIZED( pyPythonFunc ); + + std::string const path = pyPythonFunc->group->getPath(); // Assuming PythonFunction has getPath() + std::string const type = LvArray::system::demangle( typeid( *(pyPythonFunc->group) ).name() ); + std::string const repr = path + " ( " + type + " )"; + + return PyUnicode_FromString( repr.c_str() ); +} +/** + * @brief Expose the setAxes function to Python + */ +static PyObject* PyPythonFunction_setAxes(PyPythonFunction* self, PyObject* args) +{ + VERIFY_NON_NULL_SELF( self ); + VERIFY_INITIALIZED( self ); + + PythonFunction<>* func = self->group; + + if (func == nullptr) + { + PyErr_SetString(PyExc_RuntimeError, "Not a valid PythonFunction instance."); + return nullptr; + } + + // Parse arguments + integer numDims, numOps; + PyObject *axisMinList, *axisMaxList, *axisPointsList; + + if (!PyArg_ParseTuple(args, "iiOOO", &numDims, &numOps, &axisMinList, &axisMaxList, &axisPointsList)) + { + return nullptr; + } + + // Check list lengths + if (PyList_Size(axisMinList) != numDims || PyList_Size(axisMaxList) != numDims || PyList_Size(axisPointsList) != numDims) + { + PyErr_SetString(PyExc_ValueError, "List lengths do not match numDims."); + return nullptr; + } + + // Convert Python lists to internal array representations + real64_array axisMinimums(numDims); + real64_array axisMaximums(numDims); + integer_array axisPoints(numDims); + + for (integer i = 0; i < numDims; ++i) + { + axisMinimums[i] = PyFloat_AsDouble(PyList_GetItem(axisMinList, i)); + axisMaximums[i] = PyFloat_AsDouble(PyList_GetItem(axisMaxList, i)); + axisPoints[i] = PyLong_AsLong(PyList_GetItem(axisPointsList, i)); + } + + // Call the C++ function to set axes + func->setAxes(numDims, numOps, axisMinimums, axisMaximums, axisPoints); + + Py_RETURN_NONE; +} + +/** + * @brief Expose the setEvaluateFunction function to Python + */ +static PyObject* PyPythonFunction_setEvaluateFunction(PyPythonFunction* self, PyObject* args) +{ + VERIFY_NON_NULL_SELF( self ); + VERIFY_INITIALIZED( self ); + + PythonFunction<>* func = self->group; + + if (func == nullptr) + { + PyErr_SetString(PyExc_RuntimeError, "Not a valid PythonFunction instance."); + return nullptr; + } + + PyObject* pyFuncObj; + + if (!PyArg_ParseTuple(args, "O", &pyFuncObj)) + { + return nullptr; + } + + // Ensure pyFuncObj is callable + if (!PyCallable_Check(pyFuncObj)) + { + PyErr_SetString(PyExc_TypeError, "Argument must be callable."); + return nullptr; + } + + // Call the C++ function to set the evaluate function + func->setEvaluateFunction(pyFuncObj); + + Py_RETURN_NONE; +} + +static PyMethodDef PyPythonFunction_methods[] = { + { "setAxes", (PyCFunction) PyPythonFunction_setAxes, METH_VARARGS, "Set axes for the Python function." }, + { "setEvaluateFunction", (PyCFunction) PyPythonFunction_setEvaluateFunction, METH_VARARGS, "Set Python evaluate function and optionally a derivative function." }, + { nullptr, nullptr, 0, nullptr } // Sentinel +}; + +/** + * Initialize the module object for Python with the exported functions + */ + +BEGIN_ALLOW_DESIGNATED_INITIALIZERS + +static PyTypeObject PyPythonFunctionType = { + PyVarObject_HEAD_INIT(nullptr, 0) + .tp_name = "pygeosx.PythonFunction", + .tp_basicsize = sizeof(PyPythonFunction), + .tp_repr = PyPythonFunction_repr, + .tp_flags = Py_TPFLAGS_DEFAULT | Py_TPFLAGS_BASETYPE, + .tp_doc = PyPythonFunction::docString, + .tp_methods = PyPythonFunction_methods, + .tp_base = getPyGroupType(), + .tp_new = PyPythonFunction_new, +}; + +END_ALLOW_DESIGNATED_INITIALIZERS + +/** + * Return the PyTypeObject for PyPythonFunction + */ +PyTypeObject * getPyPythonFunctionType() +{ + return &PyPythonFunctionType; +} + +} // namespace python +} // namespace geos diff --git a/src/coreComponents/functions/python/PyPythonFunctionType.hpp b/src/coreComponents/functions/python/PyPythonFunctionType.hpp new file mode 100644 index 00000000000..95b37f277f1 --- /dev/null +++ b/src/coreComponents/functions/python/PyPythonFunctionType.hpp @@ -0,0 +1,31 @@ +/* + * ------------------------------------------------------------------------------------------------------------ + * SPDX-License-Identifier: LGPL-2.1-only + * + * Copyright (c) 2016-2024 Lawrence Livermore National Security LLC + * Copyright (c) 2018-2024 Total, S.A + * Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University + * Copyright (c) 2023-2024 Chevron + * Copyright (c) 2019- GEOS/GEOSX Contributors + * All rights reserved + * + * See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. + * ------------------------------------------------------------------------------------------------------------ + */ + +#ifndef GEOS_PYTHON_PYPYTHONFUNCTIONTYPE_HPP_ +#define GEOS_PYTHON_PYPYTHONFUNCTIONTYPE_HPP_ + +#include "LvArray/src/python/pythonForwardDeclarations.hpp" + +namespace geos +{ +namespace python +{ + +PyTypeObject * getPyPythonFunctionType(); + +} +} + +#endif diff --git a/src/pygeosx/pygeosx.cpp b/src/pygeosx/pygeosx.cpp index 75879623f5c..1ab40e20a53 100644 --- a/src/pygeosx/pygeosx.cpp +++ b/src/pygeosx/pygeosx.cpp @@ -25,6 +25,7 @@ #include "fileIO/python/PyHistoryCollectionType.hpp" #include "fileIO/python/PyHistoryOutputType.hpp" #include "fileIO/python/PyVTKOutputType.hpp" +#include "functions/python/PyPythonFunctionType.hpp" #include "mainInterface/initialization.hpp" #include "LvArray/src/python/PyArray.hpp" @@ -430,6 +431,11 @@ PyInit_pygeosx() return nullptr; } + if( !LvArray::python::addTypeToModule( module, geos::python::getPyPythonFunctionType(), "PythonFunction" ) ) + { + return nullptr; + } + // Add the LvArray submodule. if( !LvArray::python::addPyLvArrayModule( module ) ) { From f6fa56db4e7f6f258d43addec32431ae7bda652c Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Wed, 16 Oct 2024 16:22:33 +0200 Subject: [PATCH 15/42] Create a source file for PythonFunction --- src/coreComponents/functions/CMakeLists.txt | 2 + .../functions/PythonFunction.cpp | 131 ++++++++++++++++++ .../functions/PythonFunction.hpp | 115 ++++----------- 3 files changed, 157 insertions(+), 91 deletions(-) create mode 100644 src/coreComponents/functions/PythonFunction.cpp diff --git a/src/coreComponents/functions/CMakeLists.txt b/src/coreComponents/functions/CMakeLists.txt index f6b4968e723..e07a5701778 100644 --- a/src/coreComponents/functions/CMakeLists.txt +++ b/src/coreComponents/functions/CMakeLists.txt @@ -5,6 +5,7 @@ set( functions_headers FunctionBase.hpp FunctionManager.hpp TableFunction.hpp + PythonFunction.hpp ) # @@ -15,6 +16,7 @@ set( functions_sources FunctionManager.cpp TableFunction.cpp MultivariableTableFunction.cpp + PythonFunction.cpp ) if( ENABLE_MATHPRESSO ) diff --git a/src/coreComponents/functions/PythonFunction.cpp b/src/coreComponents/functions/PythonFunction.cpp new file mode 100644 index 00000000000..bcc82b1bb2b --- /dev/null +++ b/src/coreComponents/functions/PythonFunction.cpp @@ -0,0 +1,131 @@ +/* + * ------------------------------------------------------------------------------------------------------------ + * SPDX-License-Identifier: LGPL-2.1-only + * + * Copyright (c) 2016-2024 Lawrence Livermore National Security LLC + * Copyright (c) 2018-2024 Total, S.A + * Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University + * Copyright (c) 2023-2024 Chevron + * Copyright (c) 2019- GEOS/GEOSX Contributors + * All rights reserved + * + * See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. + * ------------------------------------------------------------------------------------------------------------ + */ + +/** + * @file PythonFunction.cpp + */ + +#include "PythonFunction.hpp" + +namespace geos +{ + +template< typename INDEX_T > +PythonFunction::PythonFunction(const string & name, + Group * const parent ): + dataRepository::Group( name, parent ), + py_evaluate_func(nullptr), + py_derivative_func(nullptr) +{ + // Initialize Python if needed (ensure Python interpreter is initialized) + if (!Py_IsInitialized()) + Py_Initialize(); +} + +template< typename INDEX_T > +PythonFunction::~PythonFunction() +{ + // Decrement reference count for the evaluation function if set + if (py_evaluate_func) + Py_XDECREF(py_evaluate_func); + + // Decrement reference count for the derivative function if set (optional) + if (py_derivative_func) + Py_XDECREF(py_derivative_func); +} + +template< typename INDEX_T > +void +PythonFunction::setEvaluateFunction(PyObject* pyFunc, PyObject* pyDerivativeFunc) +{ + // Set the evaluation function (required) + if (PyCallable_Check(pyFunc)) + { + Py_XINCREF(pyFunc); // Increment reference count for the new function + Py_XDECREF(py_evaluate_func); // Decrement reference count of the old function + py_evaluate_func = pyFunc; // Assign the new function + } + else + { + GEOS_THROW( GEOS_FMT( "{}: Provided Python function is not callable.", + getName()), InputError ); + } + + // Set the derivative function (optional) + if (pyDerivativeFunc) + { + if (PyCallable_Check(pyDerivativeFunc)) + { + Py_XINCREF(pyDerivativeFunc); // Increment reference count for the new derivative function + Py_XDECREF(py_derivative_func); // Decrement reference count of the old derivative function + py_derivative_func = pyDerivativeFunc; // Assign the new derivative function + } + else + { + GEOS_THROW( GEOS_FMT( "{}: Provided Python derivative function is not callable.", + getName()), InputError ); + } + } +} + +template< typename INDEX_T > +void +PythonFunction::setDimensions( integer numberOfDimesions, + integer numberOfOperators ) +{ + numDims = numberOfDimesions; + numOps = numberOfOperators; + numVerts = 1 << numDims; +} + +template< typename INDEX_T > +void +PythonFunction::setAxes( integer numberOfDimesions, + integer numberOfOperators, + real64_array axisMinimums, + real64_array axisMaximums, + integer_array axisPoints ) +{ + numDims = numberOfDimesions; + numOps = numberOfOperators; + numVerts = 1 << numDims; + + m_axisMinimums = axisMinimums; + m_axisMaximums = axisMaximums; + m_axisPoints = axisPoints; + + m_axisSteps.resize(numDims); + m_axisStepInvs.resize(numDims); + m_axisHypercubeMults.resize(numDims); + + for( integer dim = 0; dim < numDims; dim++ ) + { + m_axisSteps[dim] = (m_axisMaximums[dim] - m_axisMinimums[dim]) / (m_axisPoints[dim] - 1); + m_axisStepInvs[dim] = 1 / m_axisSteps[dim]; + } + + m_axisHypercubeMults[numDims - 1] = 1; + for( integer dim = numDims - 2; dim >= 0; --dim ) + { + m_axisHypercubeMults[dim] = m_axisHypercubeMults[dim + 1] * (m_axisPoints[dim + 1] - 1); + } +} + + +template class PythonFunction<__uint128_t>; +// REGISTER_CATALOG_ENTRY( dataRepository::Group, PythonFunction<__uint128_t>, string const &, dataRepository::Group * const ) + +} // end of namespace geos + diff --git a/src/coreComponents/functions/PythonFunction.hpp b/src/coreComponents/functions/PythonFunction.hpp index 681dae09516..0265c0cdafd 100644 --- a/src/coreComponents/functions/PythonFunction.hpp +++ b/src/coreComponents/functions/PythonFunction.hpp @@ -77,29 +77,11 @@ class PythonFunction : public dataRepository::Group * @param[in] name the name of this object manager * @param[in] parent the parent Group */ - PythonFunction( const string & name, - Group * const parent ): - dataRepository::Group( name, parent ), - py_evaluate_func(nullptr), - py_derivative_func(nullptr) - { - // Initialize Python if needed (ensure Python interpreter is initialized) - if (!Py_IsInitialized()) - Py_Initialize(); - } + PythonFunction( const string & name, Group * const parent ); /** * @brief Desctructor of a wrapper of python function */ - ~PythonFunction() - { - // Decrement reference count for the evaluation function if set - if (py_evaluate_func) - Py_XDECREF(py_evaluate_func); - - // Decrement reference count for the derivative function if set (optional) - if (py_derivative_func) - Py_XDECREF(py_derivative_func); - } + ~PythonFunction(); /** * @brief The catalog name interface * @return name of the PythonFunction in the FunctionBase catalog @@ -111,74 +93,29 @@ class PythonFunction : public dataRepository::Group * @param[in] pyFunc pointer to the function * @param[in] pyDerivativeFunc pointer to the function evaluating derivatives */ - void setEvaluateFunction(PyObject* pyFunc, PyObject* pyDerivativeFunc = nullptr) - { - // Set the evaluation function (required) - if (PyCallable_Check(pyFunc)) - { - Py_XINCREF(pyFunc); // Increment reference count for the new function - Py_XDECREF(py_evaluate_func); // Decrement reference count of the old function - py_evaluate_func = pyFunc; // Assign the new function - } - else - { - throw std::runtime_error("Provided Python evaluation function is not callable."); - } - - // Set the derivative function (optional) - if (pyDerivativeFunc) - { - if (PyCallable_Check(pyDerivativeFunc)) - { - Py_XINCREF(pyDerivativeFunc); // Increment reference count for the new derivative function - Py_XDECREF(py_derivative_func); // Decrement reference count of the old derivative function - py_derivative_func = pyDerivativeFunc; // Assign the new derivative function - } - else - { - throw std::runtime_error("Provided Python derivative function is not callable."); - } - } - } - + void setEvaluateFunction(PyObject* pyFunc, PyObject* pyDerivativeFunc = nullptr); + /** + * @brief Set dimensions of input and output mapping spaces + * + * @param[in] numberOfDimesions dimension of input states + * @param[in] numberOfOperators dimension of output operators + */ void setDimensions( integer numberOfDimesions, - integer numberOfOperators ) - { - numDims = numberOfDimesions; - numOps = numberOfOperators; - numVerts = 1 << numDims; - } - + integer numberOfOperators ); + /** + * @brief Set the properties of parametrization + * + * @param[in] numberOfDimesions dimension of input states + * @param[in] numberOfOperators dimension of output operators + * @param[in] axisMinimums array with state axes' minimums + * @param[in] axisMaximums array with state axes' maximums + * @param[in] axisPoints array defining number of points along each state axis + */ void setAxes( integer numberOfDimesions, integer numberOfOperators, real64_array axisMinimums, real64_array axisMaximums, - integer_array axisPoints ) - { - numDims = numberOfDimesions; - numOps = numberOfOperators; - numVerts = 1 << numDims; - - m_axisMinimums = axisMinimums; - m_axisMaximums = axisMaximums; - m_axisPoints = axisPoints; - - m_axisSteps.resize(numDims); - m_axisStepInvs.resize(numDims); - m_axisHypercubeMults.resize(numDims); - - for( integer dim = 0; dim < numDims; dim++ ) - { - m_axisSteps[dim] = (m_axisMaximums[dim] - m_axisMinimums[dim]) / (m_axisPoints[dim] - 1); - m_axisStepInvs[dim] = 1 / m_axisSteps[dim]; - } - - m_axisHypercubeMults[numDims - 1] = 1; - for( integer dim = numDims - 2; dim >= 0; --dim ) - { - m_axisHypercubeMults[dim] = m_axisHypercubeMults[dim + 1] * (m_axisPoints[dim + 1] - 1); - } - } + integer_array axisPoints ); /** * @brief interpolate all operators values at a given point * @@ -358,8 +295,7 @@ class PythonFunction : public dataRepository::Group GEOS_HOST_DEVICE inline unordered_map> const & - getPointData() const - { return m_pointData; } + getPointData() const { return m_pointData; } /** * @brief Retrieves modifiable point data. * @return unordered_map>& @@ -368,8 +304,7 @@ class PythonFunction : public dataRepository::Group GEOS_HOST_DEVICE inline unordered_map> & - getPointData() - { return m_pointData; } + getPointData() { return m_pointData; } /** * @brief Retrieves constant hypercube data. * @return const unordered_map>& @@ -378,8 +313,7 @@ class PythonFunction : public dataRepository::Group GEOS_HOST_DEVICE inline unordered_map> const & - getHypercubeData() const - { return m_hypercubeData; } + getHypercubeData() const { return m_hypercubeData; } /** * @brief Retrieves modifiable hypercube data. * @return unordered_map>& @@ -388,8 +322,7 @@ class PythonFunction : public dataRepository::Group GEOS_HOST_DEVICE inline unordered_map> & - getHypercubeData() - { return m_hypercubeData; } + getHypercubeData() { return m_hypercubeData; } /** * @brief Get the axes minimums * @return a reference to an array of axes minimums From e98dd33c00bc910bb8f0e05b15bac35c73481cf1 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Thu, 17 Oct 2024 11:45:41 +0200 Subject: [PATCH 16/42] Update OBL static models --- .../deadoil_3ph_staircase_obl_3d.xml | 10 +++++++--- .../thermalMultiphaseFlow/co2_thermal_obl_3d.xml | 10 ++++++---- 2 files changed, 13 insertions(+), 7 deletions(-) diff --git a/inputFiles/compositionalMultiphaseFlow/deadoil_3ph_staircase_obl_3d.xml b/inputFiles/compositionalMultiphaseFlow/deadoil_3ph_staircase_obl_3d.xml index 545ca4e81f2..fd3c67df433 100644 --- a/inputFiles/compositionalMultiphaseFlow/deadoil_3ph_staircase_obl_3d.xml +++ b/inputFiles/compositionalMultiphaseFlow/deadoil_3ph_staircase_obl_3d.xml @@ -12,8 +12,7 @@ enableEnergyBalance="0" useDARTSL2Norm="1" numComponents="3" - numPhases="3" - OBLOperatorsTableFile="obl_do_static.txt"> + numPhases="3"> @@ -95,7 +94,7 @@ + materialList="{ rock, fluid }"/> + + diff --git a/inputFiles/thermalMultiphaseFlow/co2_thermal_obl_3d.xml b/inputFiles/thermalMultiphaseFlow/co2_thermal_obl_3d.xml index 60556a4bbe8..2cdd43720ed 100644 --- a/inputFiles/thermalMultiphaseFlow/co2_thermal_obl_3d.xml +++ b/inputFiles/thermalMultiphaseFlow/co2_thermal_obl_3d.xml @@ -10,8 +10,7 @@ enableEnergyBalance="1" maxCompFractionChange="1" numComponents="3" - numPhases="2" - OBLOperatorsTableFile="ccs_thermal_10p_static.txt"> + numPhases="2"> + materialList="{ rock, fluid }"/> @@ -100,7 +99,10 @@ - + From 052dee6ad76f22083b5b4c1721b263d70df3c808 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Thu, 17 Oct 2024 12:54:46 +0200 Subject: [PATCH 17/42] Add an example of Python-based model with interfaces from Makutu team --- .../2ph3c_square/darts_model.py | 47 + .../2ph3c_square/input_file_adaptive.xml | 216 + .../2ph3c_square/input_file_static.xml | 216 + .../2ph3c_square/main.py | 80 + .../2ph3c_square/obl_table.txt | 125004 +++++++++++++++ .../2ph3c_square/utilities/input/GeosxArgs.py | 202 + .../2ph3c_square/utilities/input/Xml.py | 120 + .../2ph3c_square/utilities/input/__init__.py | 18 + .../utilities/mesh/InternalMesh.py | 144 + .../utilities/mesh/VtkFieldSpecifications.py | 197 + .../2ph3c_square/utilities/mesh/VtkMesh.py | 632 + .../2ph3c_square/utilities/mesh/__init__.py | 19 + .../2ph3c_square/utilities/model/__init__ .py | 33 + .../utilities/model/utils/VtkModel.py | 1096 + .../utilities/model/utils/vtkUtils.py | 488 + .../utilities/solvers/AcousticSolver.py | 398 + .../utilities/solvers/ElasticSolver.py | 319 + .../utilities/solvers/GeomechanicsSolver.py | 104 + .../utilities/solvers/ReservoirSolver.py | 216 + .../2ph3c_square/utilities/solvers/Solver.py | 697 + .../utilities/solvers/WaveSolver.py | 520 + .../utilities/solvers/__init__.py | 30 + .../utilities/solvers/utils/solverutils.py | 43 + 23 files changed, 130839 insertions(+) create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/darts_model.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_adaptive.xml create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_static.xml create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/main.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/obl_table.txt create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/GeosxArgs.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/Xml.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/__init__.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/InternalMesh.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/VtkFieldSpecifications.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/VtkMesh.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/__init__.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/model/__init__ .py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/model/utils/VtkModel.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/model/utils/vtkUtils.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/AcousticSolver.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/ElasticSolver.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/GeomechanicsSolver.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/ReservoirSolver.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/Solver.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/WaveSolver.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/__init__.py create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/utils/solverutils.py diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/darts_model.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/darts_model.py new file mode 100644 index 00000000000..25190b596a9 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/darts_model.py @@ -0,0 +1,47 @@ +from darts.models.cicd_model import CICDModel +from darts.physics.super.physics import Compositional +from darts.physics.super.property_container import PropertyContainer +from darts.physics.properties.flash import ConstantK +from darts.physics.properties.basic import ConstFunc, PhaseRelPerm +from darts.physics.properties.density import DensityBasic + +class Model(CICDModel): + def __init__(self, n_points=50): + # Call base class constructor + super().__init__() + self.n_obl_points = n_points + + self.set_physics() + + self.initial_values = {self.physics.vars[0]: 50, + self.physics.vars[1]: 0.1, + self.physics.vars[2]: 0.2 + } + + def set_physics(self): + """Physical properties""" + self.zero = 1e-8 + # Create property containers: + components = ['CO2', 'C1', 'H2O'] + phases = ['gas', 'oil'] + thermal = 0 + Mw = [44.01, 16.04, 18.015] + + property_container = PropertyContainer(phases_name=phases, components_name=components, + Mw=Mw, min_z=self.zero / 10, temperature=1.) + + """ properties correlations """ + property_container.flash_ev = ConstantK(len(components), [4, 2, 1e-1], self.zero) + property_container.density_ev = dict([('gas', DensityBasic(compr=1e-3, dens0=200)), + ('oil', DensityBasic(compr=1e-5, dens0=600))]) + property_container.viscosity_ev = dict([('gas', ConstFunc(0.05)), + ('oil', ConstFunc(0.5))]) + property_container.rel_perm_ev = dict([('gas', PhaseRelPerm("gas")), + ('oil', PhaseRelPerm("oil"))]) + + """ Activate physics """ + self.physics = Compositional(components, phases, self.timer, + n_points=self.n_obl_points, min_p=1, max_p=300, min_z=self.zero/10, max_z=1-self.zero/10) + self.physics.add_property_region(property_container) + self.engine = self.physics.init_physics(platform='cpu') + return diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_adaptive.xml b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_adaptive.xml new file mode 100644 index 00000000000..f0dfb8c3c06 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_adaptive.xml @@ -0,0 +1,216 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_static.xml b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_static.xml new file mode 100644 index 00000000000..14c1e10c0df --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_static.xml @@ -0,0 +1,216 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/main.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/main.py new file mode 100644 index 00000000000..d7d5430701c --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/main.py @@ -0,0 +1,80 @@ +# ------------------------------------------------------------------------------------------------------------ +# SPDX-License-Identifier: LGPL-2.1-only +# +# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC +# Copyright (c) 2018-2024 Total, S.A +# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University +# Copyright (c) 2023-2024 Chevron +# Copyright (c) 2019- GEOS/GEOSX Contributors +# Copyright (c) 2019- INRIA project-team Makutu +# All rights reserved +# +# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. +# ------------------------------------------------------------------------------------------------------------ + +import numpy as np +from mpi4py import MPI + +from utilities.input import XML +from utilities.solvers import ReservoirSolver +from darts_model import Model + +def run_darts_model(xml_name: str, darts_model=None): + comm = MPI.COMM_WORLD + rank = comm.Get_rank() + + xml = XML(xml_name) + + solver = ReservoirSolver() + solver.initialize(rank=rank, xml=xml) + solver.initialDt = solver.geosx.get_wrapper("Events/solver_1/forceDt").value()[0] + solver.dt = solver.initialDt + + functions = solver.geosx.get_group("/Functions").groups() + for func in functions: + if hasattr(func, 'setAxes') and darts_model is not None: + func.setAxes( darts_model.physics.n_vars, + darts_model.physics.n_ops, + list(darts_model.physics.axes_min), + list(darts_model.physics.axes_max), + list(darts_model.physics.n_axes_points) ) + func.setEvaluateFunction(darts_model.physics.reservoir_operators[0].evaluate) + print("Adaptive OBL interpolator is configured.") + + if rank == 0: + print() + print("===============================================================") + print(" Running pygeosx with solver:", solver.solver) + print(" simulation duration: ", solver.maxTime) + print(" initial timestep: ", solver.initialDt) + print("===============================================================") + solver.applyInitialConditions() + + time = 0 + cycle = 0 + + solver.outputVtk(time) + while time < solver.maxTime: + if rank == 0: + if solver.initialDt is not None: + print(f"time = {time:.3f}s, dt = {solver.initialDt:.4f}, iter = {cycle+1}") + else: + print(f"time = {time:.3f}s, dt is None, iter = {cycle+1}") + solver.execute(time) + solver.updateTimeStep() + solver.outputVtk(time) + time += solver.initialDt + cycle += 1 + solver.cleanup(time) + + comm.Barrier() + + +# run adaptive OBL +print("\n" + "="*30 + " RUNNING ADAPTIVE OBL " + "="*30 + "\n") +darts_model = Model() +run_darts_model(xml_name="input_file_adaptive.xml", darts_model=darts_model) + +# run static OBL +print("\n" + "="*30 + " RUNNING STATIC OBL " + "="*30 + "\n") +run_darts_model(xml_name="input_file_static.xml") diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/obl_table.txt b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/obl_table.txt new file mode 100644 index 00000000000..1b7763fde62 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/obl_table.txt @@ -0,0 +1,125004 @@ +3 28 +50 1.0 300.0 +50 1e-09 0.999999999 +50 1e-09 0.999999999 +3.330558e-08 3.330558e-08 33.30558 0.0 0.0 0.0 6.661116e-08 6.661116e-08 66.61116 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.338026e-08 0.6812299 32.69903 0.0 0.0 0.0 6.676052e-08 1.3624598 65.39806 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.345528e-08 1.3655217 32.08976 0.0 0.0 0.0 6.691056e-08 2.7310433 64.17952 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.353064e-08 2.0528963 31.477743 0.0 0.0 0.0 6.706128e-08 4.1057925 62.955486 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.3606337e-08 2.7433743 30.862963 0.0 0.0 0.0 6.7212675e-08 5.4867487 61.725925 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.3682376e-08 3.4369774 30.2454 0.0 0.0 0.0 6.736475e-08 6.873955 60.4908 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.3758763e-08 4.133726 29.625036 0.0 0.0 0.0 6.7517526e-08 8.267452 59.250072 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.3835494e-08 4.8336425 29.001852 0.0 0.0 0.0 6.767099e-08 9.667285 58.003704 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.3912578e-08 5.536747 28.37583 0.0 0.0 0.0 6.7825155e-08 11.073494 56.75166 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.399001e-08 6.2430634 27.746948 0.0 0.0 0.0 6.798002e-08 12.486127 55.493896 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.40678e-08 6.9526124 27.115187 0.0 0.0 0.0 6.81356e-08 13.905225 54.230373 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.4145945e-08 7.6654162 26.480528 0.0 0.0 0.0 6.829189e-08 15.3308325 52.961056 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.422445e-08 8.381498 25.84295 0.0 0.0 0.0 6.84489e-08 16.762997 51.6859 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.4303316e-08 9.10088 25.202436 0.0 0.0 0.0 6.860663e-08 18.20176 50.404873 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.4382545e-08 9.8235855 24.558962 0.0 0.0 0.0 6.876509e-08 19.647171 49.117924 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.4462143e-08 10.549636 23.912508 0.0 0.0 0.0 6.892429e-08 21.099272 47.825016 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.454211e-08 11.279057 23.263054 0.0 0.0 0.0 6.908422e-08 22.558113 46.526108 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.462245e-08 12.011871 22.610579 0.0 0.0 0.0 6.92449e-08 24.023743 45.221157 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 +3.4703163e-08 12.748101 21.955063 0.0 0.0 0.0 6.9406326e-08 25.496202 43.910126 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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163.69461 2.0712378e-07 0.0 0.0 0.0 1.0001342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 0.0 0.0 0.0 1.0 +5.54914 1.942199e-08 13.872849 8.121153 1.630202e-08 0.6767627 5.8963256 2.3672012e-08 19.654419 0.28545856 0.71467566 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +5.380852 0.3843466 13.067783 10.527932 0.44202113 0.90188444 5.0744157 0.42610434 17.388168 0.3275616 0.6725727 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +5.221771 0.74596715 12.308458 13.029449 1.1211011 1.1480708 4.362325 0.7507006 15.3751955 0.3673524 0.63278186 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +5.07115 1.0866749 11.591199 15.577392 2.059631 1.41254 3.7453513 0.99041516 13.584966 0.40501797 0.59511626 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +4.928326 1.4080931 10.912722 18.132475 3.2737885 1.6929168 3.2108798 1.159438 11.991197 0.440725 0.55940926 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +4.7927065 1.7116809 10.270084 20.662954 4.7743173 1.9871527 2.7480505 1.2699118 10.571181 0.4746225 0.52551174 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +4.663759 1.9987539 9.660644 23.1434 6.5671735 2.2934597 2.3474877 1.3322467 9.305233 0.5068439 0.49329033 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +4.5410066 2.2705033 9.082012 25.553738 8.654093 2.610261 2.001072 1.3553761 8.176213 0.5375093 0.4626249 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +4.424018 2.5280101 8.532034 27.878395 11.033078 2.9361484 1.7017596 1.3469676 7.1691628 0.566727 0.43340728 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +4.312404 2.7722597 8.00875 30.105646 13.698879 3.2698526 1.4434257 1.313595 6.270969 0.59459466 0.4055396 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +4.205813 3.0041523 7.5103803 32.227 16.64342 3.6102178 1.2207388 1.2608846 5.4701123 0.6212011 0.37893313 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +4.103924 3.2245114 7.035298 34.23672 19.856216 3.9561832 1.029053 1.1936363 4.756439 0.64662707 0.3535072 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +4.006444 3.4340947 6.582015 36.131367 23.324802 4.3067694 0.86431646 1.1159285 4.1209755 0.67094606 0.32918817 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +3.9131067 3.6335988 6.1491675 37.909424 27.035099 4.6610684 0.7229951 1.0312077 3.55577 0.6942255 0.30590877 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +3.8236663 3.8236663 5.735499 39.570976 30.971813 5.0182376 0.6020051 0.94236696 3.0537581 0.71652704 0.28360718 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +3.7378979 4.0048904 5.339854 41.117393 35.118748 5.377491 0.4986577 0.8518163 2.608655 0.7379076 0.26222667 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +3.6555934 4.1778207 4.961162 42.551098 39.459164 5.7381005 0.4106076 0.76154244 2.2148502 0.75841945 0.24171476 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +3.57656 4.342966 4.5984335 43.875317 43.976067 6.0993915 0.335811 0.6731642 1.8673302 0.7781113 0.22202297 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +3.5006204 4.5007973 4.2507524 45.093906 48.65242 6.4607377 0.27248824 0.5879824 1.561608 0.7970278 0.20310643 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +3.4276083 4.651754 3.917266 46.211174 53.47142 6.8215656 0.2190899 0.5070223 1.2936578 0.8152109 0.18492334 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +3.3573694 4.796242 3.597181 47.231743 58.416656 7.1813483 0.1742683 0.43107334 1.0598648 0.8326994 0.16743483 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +3.2897606 4.9346404 3.28976 48.16043 63.472263 7.539606 0.13685212 0.36072406 0.85697824 0.84952956 0.15060465 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +3.2246466 5.0673013 2.9943144 49.002148 68.62303 7.895903 0.10582374 0.29639295 0.68207127 0.8657353 0.13439894 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +3.161902 5.194553 2.7102015 49.761826 73.85452 8.249847 0.08029981 0.23835556 0.5325055 0.8813483 0.11878596 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +3.1014087 5.3167005 2.4368212 50.444336 79.15308 8.601089 0.05951389 0.18676856 0.40590024 0.8963982 0.10373605 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +3.0430562 5.4340286 2.1736116 51.054462 84.50594 8.949313 0.042801328 0.14169052 0.300105 0.91091293 0.08922134 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +2.9867404 5.546803 1.9200476 51.596844 89.901184 9.294247 0.029586025 0.103100054 0.2131757 0.9249186 0.075215675 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +2.9323635 5.655272 1.6756366 52.075947 95.32776 9.635649 0.019368848 0.07091139 0.14335327 0.9384398 0.061694454 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +2.8798335 5.759667 1.439916 52.496063 100.775505 9.973311 0.011717481 0.044987567 0.08904445 0.95149976 0.04863448 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +2.829064 5.8602037 1.2124553 52.861267 106.23503 10.307052 0.0062577496 0.025152339 0.04880621 0.96412015 0.036014117 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +2.7799728 5.957084 0.9928469 53.175434 111.69782 10.636721 0.0026657025 0.011198899 0.021328896 0.97632146 0.023812767 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +2.7324834 6.0504985 0.7807091 53.442234 117.156105 10.962192 0.0006610997 0.0028985264 0.0054242504 0.9881232 0.012011084 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +2.6865225 6.1406226 0.5756831 53.66511 122.60284 11.283361 1.5599428e-06 7.127663e-06 1.3119435e-05 0.9995434 0.000590817 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 600.8055 0.0 0.0 1.0 +2.6883953 6.336931 0.38405627 53.76069 126.72162 7.6800947 0.0 0.0 0.0 1.0001342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 0.0 0.0 0.0 1.0 +2.6928968 6.539892 0.19234967 53.850704 130.78029 3.846477 0.0 0.0 0.0 1.0001342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 0.0 0.0 0.0 1.0 +2.6974134 6.7435336 0.0 53.941025 134.85255 1.8879359e-07 0.0 0.0 0.0 1.0001342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 0.0 0.0 0.0 1.0 +2.7154734 6.982646 -0.19396229 53.216137 136.84149 1.9005762e-07 0.0 0.0 0.0 1.0001342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 0.0 0.0 0.0 1.0 +2.7330546 7.2230725 -0.39043617 52.51047 138.77766 1.9128814e-07 0.0 0.0 0.0 1.0001342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 0.0 0.0 0.0 1.0 +2.7501757 7.464762 -0.58932304 51.823277 140.66316 1.9248644e-07 0.0 0.0 0.0 1.0001342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 0.0 0.0 0.0 1.0 +2.7668543 7.707665 -0.7905294 51.153835 142.49995 1.9365379e-07 0.0 0.0 0.0 1.0001342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 0.0 0.0 0.0 1.0 +2.7831075 7.951736 -0.99396765 50.50147 144.2899 1.9479137e-07 0.0 0.0 0.0 1.0001342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 0.0 0.0 0.0 1.0 +2.7989514 8.196929 -1.1995512 49.865532 146.03476 1.959003e-07 0.0 0.0 0.0 1.0001342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 0.0 0.0 0.0 1.0 +2.8144014 8.443204 -1.407201 49.24541 147.73622 1.9698163e-07 0.0 0.0 0.0 1.0001342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 0.0 0.0 0.0 1.0 +2.8294716 8.690519 -1.6168412 48.640526 149.39589 1.9803642e-07 0.0 0.0 0.0 1.0001342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 0.0 0.0 0.0 1.0 +2.844176 8.938839 -1.8283992 48.05032 151.01527 1.990656e-07 0.0 0.0 0.0 1.0001342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 0.0 0.0 0.0 1.0 +2.8585281 9.188126 -2.041806 47.474262 152.59584 2.000701e-07 0.0 0.0 0.0 1.0001342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 0.0 0.0 0.0 1.0 +2.87254 9.438345 -2.256996 46.911858 154.13895 2.0105081e-07 0.0 0.0 0.0 1.0001342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 0.0 0.0 0.0 1.0 +2.886224 9.6894655 -2.4739063 46.362617 155.64594 2.0200855e-07 0.0 0.0 0.0 1.0001342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 226.84898 0.0 0.0 0.0 1.0 +2.8995912 9.941455 -2.6924772 45.826096 157.11803 2.0294412e-07 0.0 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0.0 1.0 +8.079799 5.936178 -5.936178 93.12747 68.42019 1.6154766e-07 0.0 0.0 0.0 1.000299 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 259.8 0.0 0.0 0.0 1.0 +8.127172 6.1368446 -6.1368446 92.58428 69.91058 1.6249486e-07 0.0 0.0 0.0 1.000299 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 259.8 0.0 0.0 0.0 1.0 +8.173997 6.3390183 -6.3390183 92.047386 71.38369 1.6343108e-07 0.0 0.0 0.0 1.000299 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 259.8 0.0 0.0 0.0 1.0 +8.220282 6.542673 -6.542673 91.516685 72.83981 1.6435649e-07 0.0 0.0 0.0 1.000299 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 259.8 0.0 0.0 0.0 1.0 +8.266036 6.747785 -6.7477856 90.992065 74.27924 1.6527132e-07 0.0 0.0 0.0 1.000299 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 259.8 0.0 0.0 0.0 1.0 +8.311269 6.954327 -6.9543276 90.473434 75.70226 1.661757e-07 0.0 0.0 0.0 1.000299 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 259.8 0.0 0.0 0.0 1.0 +8.3559885 7.1622763 -7.1622767 89.96067 77.109146 1.6706983e-07 0.0 0.0 0.0 1.000299 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 259.8 0.0 0.0 0.0 1.0 +8.400205 7.3716083 -7.3716087 89.4537 78.50018 1.6795387e-07 0.0 0.0 0.0 1.000299 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 259.8 0.0 0.0 0.0 1.0 +8.443925 7.5822997 -7.5823 88.9524 79.87562 1.6882802e-07 0.0 0.0 0.0 1.000299 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 259.8 0.0 0.0 0.0 1.0 +8.487158 7.7943287 -7.794329 88.45669 81.23573 1.6969243e-07 0.0 0.0 0.0 1.000299 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 259.8 0.0 0.0 0.0 1.0 +8.529912 8.007672 -8.007672 87.96648 82.580765 1.7054724e-07 0.0 0.0 0.0 1.000299 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 259.8 0.0 0.0 0.0 1.0 +8.572194 8.222309 -8.222309 87.48166 83.91098 1.7139264e-07 0.0 0.0 0.0 1.000299 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 259.8 0.0 0.0 0.0 1.0 +8.614014 8.438217 -8.438217 87.00216 85.22661 1.7222877e-07 0.0 0.0 0.0 1.000299 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 259.8 0.0 0.0 0.0 1.0 +8.655376 8.655376 -8.655376 86.52789 86.52789 1.7305578e-07 0.0 0.0 0.0 1.000299 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 259.8 0.0 0.0 0.0 1.0 diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/GeosxArgs.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/GeosxArgs.py new file mode 100644 index 00000000000..a19454e5453 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/GeosxArgs.py @@ -0,0 +1,202 @@ +# ------------------------------------------------------------------------------------------------------------ +# SPDX-License-Identifier: LGPL-2.1-only +# +# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC +# Copyright (c) 2018-2024 Total, S.A +# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University +# Copyright (c) 2023-2024 Chevron +# Copyright (c) 2019- GEOS/GEOSX Contributors +# Copyright (c) 2019- INRIA project-team Makutu +# All rights reserved +# +# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. +# ------------------------------------------------------------------------------------------------------------ + +import sys +import argparse + +class GeosxArgs: + """ + Class containing the main argument in command line for GEOSX + + Attributes + ---------- + cmdline : list of str + List corresponding to a splitted GEOSX submission line + options : dict + Dict containing GEOSX main options + """ + def __init__(self, args=sys.argv.copy()): + """ + Parameters + ---------- + args : list of str + List corresponding to a splitted submission line with options + """ + self.cmdline = args + self.options = self.optionsParser() + + + def optionsParser(self, cmdline=[]): + """ + Return a dict with useful geosx options parsed from a list/submission line. + + Parameters + ---------- + cmdline : list of str + List corresponding to a splitted GEOSX submission line + + Returns + -------- + dict : + Dict containing GEOSX main options + """ + if not cmdline: + cmdline = self.cmdline + desc = "Parser of GEOSX command line" + parser = argparse.ArgumentParser("GEOSX command line parser", + allow_abbrev=False, + description=desc) + + parser.add_argument("--input", "-i", "--xml", + type=str, dest="xml", default=None, + help="XML input file") + parser.add_argument("--restart", "-r", + dest="restart", type=str, default=None, + help="Target restart filename") + parser.add_argument("-x-partitions", "-x", + type=int, dest="xpart", default=None, + help="Number of partitions in the x direction.") + parser.add_argument("-y-partitions", "-y", + type=int, dest="ypart", default=None, + help="Number of partitions in the y direction.") + parser.add_argument("-z-partitions", "-z", + type=int, dest="zpart", default=None, + help="Number of partitions in the z direction.") + parser.add_argument("--output", "-o", + type=str, dest="outputdir", default=None, + help="Directory to put the output files") + parser.add_argument("--use-nonblocking", "-b", default=None, + dest="non_blocking", action="store_true", + help="Use non-blocking MPI communication") + parser.add_argument("--name", "-n", + dest="name", default=None, + help="Name of the problem, used for output") + parser.add_argument("--suppress-pinned", "-s", + dest="supp_pinned", action="store_true", default=None, + help="Suppress usage of pinned memory for MPI communication buffers") + parser.add_argument("--timers", "-t", + type=str, dest="timers", default=None, + help="String specifying the type of timer output") + parser.add_argument("--trace-data-migration", + dest="trace_data_mig", action="store_true", default=None, + help="Trace host-device data migration") + parser.add_argument("--pause-for", + dest="pause_for", default=None, + help="Pause geosx for a given number of seconds before starting execution") + + return vars(parser.parse_known_args(cmdline)[0]) + + + def updateArg(self, optionName=None, newValue=None): + """ + Update the GEOSX initialization arguments + + Parameters + ---------- + optionName : str + Name of the option to update + newValue : str + New value for the argument to be updated. + + Returns + ------- + bool : True if the option has been (found and) updated. False otherwise. + """ + if optionName is not None: + if self.options[optionName] != newValue: + self.options.update({optionName: newValue}) + return True + + return False + + + def getCommandLine(self): + """ + Return the command line specific to GEOSX initialization + + Returns + -------- + cl : list of str + List containing all the options requested + """ + cl = [""] + for opt, val in self.options.items(): + if val is not None: + ab = GeosxAbbrevOption().getAbbrv(opt) + cl += [ab] + if not isinstance(self.options[opt], bool): + cl += [str(self.options[opt])] + + return cl + + +class GeosxAbbrevOption: + """ + Class containing GEOSX command line options abbreviations + + Attributes + ---------- + abbrvDict : dict + Dict containing lists of abbreviations for GEOSX command line options + """ + def __init__(self): + self.abbrvDict = {"xml": ("--input", "-i"), + "restart": ("--restart", "r"), + "xpart": ("-x-partitions", "-x"), + "ypart": ("-y-partitions", "-y"), + "zpart": ("-z-partitions", "-z"), + "non_blocking": ("--use-non-blocking", "-b"), + "name": ("--name", "-n"), + "supp_pinned": ("--suppress-pinned"), + "outputdir": ("--output", "-o"), + "timers": ("--timers", "-t"), + "trace_data_mig": ("--trace-data-migration"), + "pause_for": ("--pause-for") + } + + def getAbbrv(self, optionName=None): + """ + Returns the abbreviation corresponding to the requested option + + Parameters + ---------- + optionName : str + Name of the requested option + + Returns + ------- + str : Requested abbreviations + """ + return self.abbrvDict[optionName][-1] + + + def getAllAbbrv(self, optionName=None): + """ + Returns the abbreviation corresponding to the requested option + + Parameters + ---------- + optionName : str + Name of the requested option + + Returns + ------- + list of str : + Requested abbreviations + """ + try: + return self.abbrvDict[optionName] + + except: + return [""] diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/Xml.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/Xml.py new file mode 100644 index 00000000000..8c61aaed98c --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/Xml.py @@ -0,0 +1,120 @@ +# ------------------------------------------------------------------------------------------------------------ +# SPDX-License-Identifier: LGPL-2.1-only +# +# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC +# Copyright (c) 2018-2024 Total, S.A +# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University +# Copyright (c) 2023-2024 Chevron +# Copyright (c) 2019- GEOS/GEOSX Contributors +# Copyright (c) 2019- INRIA project-team Makutu +# All rights reserved +# +# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. +# ------------------------------------------------------------------------------------------------------------ + +import os +from xml.etree import cElementTree as ET +import xmltodict +from re import findall +from ..mesh.InternalMesh import InternalMesh +from ..mesh.VtkMesh import VTKMesh + + +class XML(): + def __init__(self, xmlFile): + self.filename = xmlFile + + self.tree = ET.parse(xmlFile) + root = self.tree.getroot() + to_string = ET.tostring(root, method='xml') + + self.outputs = None + + root = xmltodict.parse(to_string, attr_prefix="" ,dict_constructor=dict) + for k, v in root['Problem'].items(): + words = findall('[A-Z][^A-Z]*', k) + words[0] = words[0].lower() + attr = "" + for word in words: + attr += word + setattr(self, attr, v) + + + + def updateSolvers(self, solverName, **kwargs): + root = self.tree.getroot() + solver = root.find("./Solvers/"+solverName) + for k, v in kwargs.items(): + if k in solver.attrib: + solver.set(k, v) + self.solvers[solverName].update({k:str(v)}) + + + def updateMesh(self, **kwargs): + root = self.tree.getroot() + mesh = root.find("./Mesh//") + for k, v in kwargs.items(): + if k in mesh.attrib: + mesh.set(k, v) + self.mesh[mesh.tag].update({k:str(v)}) + + + def updateGeometry(self, boxname, **kwargs): + root = self.tree.getroot() + geometry = root.find("./Geometry//*[@name="+boxname+"]") + + for i in len(self.geometry[geometry.tag]): + box = self.geometry[geometry.tag][i] + if boxname == box["name"]: + break + + for k, v in kwargs.items(): + if k in geometry.attrib: + geometry.set(k, v) + self.geometry[geometry.tag][i].update({k:str(v)}) + + + def getMeshObject(self): + + if "InternalMesh" in self.mesh.keys(): + #Not working properly for now + return InternalMesh(self) + + elif "VTKMesh" in self.mesh.keys(): + vtkFile = self.mesh["VTKMesh"]["file"] + if not os.path.isabs(vtkFile): + vtkFile = os.path.join(os.path.split(self.filename)[0], vtkFile) + return VTKMesh(vtkFile) + + def getAttribute(self, parentElement, attributeTag): + if parentElement == "root": + pElement = self.tree.find(f"./[@{attributeTag}]") + else: + pElement = self.tree.find(f"./*/{parentElement}/[@{attributeTag}]") + + return pElement.get(attributeTag) + + + def getSolverType(self): + return [k for k in self.solvers.keys() if k[0].isupper()] + + + def getSourcesAndReceivers(self): + solverType = self.getSolverType() + if len(solverType) > 1: + pass + else: + src = self.getAttribute(f"{solverType[0]}", "sourceCoordinates") + src = eval(src.replace("{", "[").replace("}", "]")) + + rcv = self.getAttribute(f"{solverType[0]}", "receiverCoordinates") + rcv = eval(rcv.replace("{", "[").replace("}", "]")) + + return src, rcv + + + def exportToXml(self, filename=None): + if filename is None: + self.tree.write(self.filename) + else: + self.tree.write(filename) diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/__init__.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/__init__.py new file mode 100644 index 00000000000..d4d08eba7b4 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/__init__.py @@ -0,0 +1,18 @@ +# ------------------------------------------------------------------------------------------------------------ +# SPDX-License-Identifier: LGPL-2.1-only +# +# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC +# Copyright (c) 2018-2024 Total, S.A +# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University +# Copyright (c) 2023-2024 Chevron +# Copyright (c) 2019- GEOS/GEOSX Contributors +# Copyright (c) 2019- INRIA project-team Makutu +# All rights reserved +# +# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. +# ------------------------------------------------------------------------------------------------------------ + +"""Input handle""" + +from .GeosxArgs import GeosxArgs, GeosxAbbrevOption +from .Xml import XML \ No newline at end of file diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/InternalMesh.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/InternalMesh.py new file mode 100644 index 00000000000..56e6f2132cd --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/InternalMesh.py @@ -0,0 +1,144 @@ +# ------------------------------------------------------------------------------------------------------------ +# SPDX-License-Identifier: LGPL-2.1-only +# +# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC +# Copyright (c) 2018-2024 Total, S.A +# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University +# Copyright (c) 2023-2024 Chevron +# Copyright (c) 2019- GEOS/GEOSX Contributors +# Copyright (c) 2019- INRIA project-team Makutu +# All rights reserved +# +# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. +# ------------------------------------------------------------------------------------------------------------ + +import numpy as np + + +class InternalMesh: + """ + GEOSX Internal Mesh + + Attributes + ---------- + xml : XML + XML object containing the information on the mesh + bounds : list of list + Real bounds of the mesh [[xmin, xmax],[ymin,ymax],[zmin,zmax]] + nx : int + Number of elements in the x direction + ny : int + Number of elements in the y direction + nz : int + Number of elements in the z direction + order : int + Mesh order + cellBlockNames : str + Names of each mesh block + cellBounds : + elementTypes : + Element types of each mesh block + numberOfCells : int + Total number of cells + numberOfPoints : int + Total number of points + fieldSpecifications : dict + Dict containing the mesh field specifications + """ + def __init__(self, xml): + """ + Parameters + ---------- + xml : XML + XML object containing the information on the mesh + """ + self.xml = xml + + mesh = xml.mesh["InternalMesh"] + elementRegion = xml.elementRegions["CellElementRegion"] + fieldSpecifications = xml.fieldSpecifications + + name = mesh["name"] + + xCoords = list(eval(mesh["xCoords"])) + yCoords = list(eval(mesh["yCoords"])) + zCoords = list(eval(mesh["zCoords"])) + + self.bounds = [[xCoords[0], xCoords[-1]], [yCoords[0], yCoords[-1]], [zCoords[0], zCoords[-1]]] + + + nxStr = mesh["nx"].strip('').replace('{','').replace('}','').split(',') + nyStr = mesh["ny"].strip('').replace('{','').replace('}','').split(',') + nzStr = mesh["nz"].strip('').replace('{','').replace('}','').split(',') + + nx = [eval(nx) for nx in nxStr] + ny = [eval(ny) for ny in nyStr] + nz = [eval(nz) for nz in nzStr] + + self.nx = nx + self.ny = ny + self.nz = nz + + order = 1 + self.order = order + + self.cellBlockNames = mesh["cellBlockNames"].strip('').replace('{','').replace('}','').split(',') + + xlayers = [] + ylayers = [] + zlayers = [] + for i in range(len(nx)): + xlayers.append([xCoords[i], xCoords[i+1]]) + for i in range(len(ny)): + ylayers.append([yCoords[i], yCoords[i+1]]) + for i in range(len(nz)): + zlayers.append([zCoords[i], zCoords[i+1]]) + + self.layers = [xlayers, ylayers, zlayers] + + xCellsBounds = np.zeros(sum(nx)+1) + yCellsBounds = np.zeros(sum(ny)+1) + zCellsBounds = np.zeros(sum(nz)+1) + + for i in range(len(nx)): + xstep = (xlayers[i][1]-xlayers[i][0])/nx[i] + if i == 0: + xCellsBounds[0:nx[i]] = np.arange(xlayers[i][0], xlayers[i][1], xstep) + else : + xCellsBounds[nx[i-1]:sum(nx[0:i+1])] = np.arange(xlayers[i][0], xlayers[i][1], xstep) + xCellsBounds[nx[-1]] = xlayers[i][1] + + for i in range(len(ny)): + ystep = (ylayers[i][1]-ylayers[i][0])/ny[i] + if i == 0: + yCellsBounds[0:ny[i]] = np.arange(ylayers[i][0], ylayers[i][1], ystep) + else : + xCellsBounds[ny[i-1]:sum(ny[0:i+1])] = np.arange(ylayers[i][0], ylayers[i][1], ystep) + yCellsBounds[ny[-1]] = ylayers[i][1] + + for i in range(len(nz)): + zstep = (zlayers[i][1]-zlayers[i][0])/nz[i] + if i == 0: + zCellsBounds[0:nz[i]] = np.arange(zlayers[i][0], zlayers[i][1], zstep) + else : + zCellsBounds[nz[i-1]:sum(nz[0:i+1])] = np.arange(zlayers[i][0], zlayers[i][1], zstep) + zCellsBounds[nz[-1]] = zlayers[i][1] + + self.cellBounds = [xCellsBounds, yCellsBounds, zCellsBounds] + + elementTypes = mesh["elementTypes"].strip('').replace('{','').replace('}','').split(',') + + self.elementTypes=[] + for type in elementTypes: + if type == "C3D8": + self.elementTypes.append("Hexahedron") + else: + self.elementTypes.append(type) + + + self.numberOfCells = sum(nx) * sum(ny) * sum(nz) + self.numberOfPoints = (sum(nx) + 1) * (sum(ny) + 1) * (sum(nz) + 1) + + self.fieldSpecifications = xml.fieldSpecifications + self.isSet = True + diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/VtkFieldSpecifications.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/VtkFieldSpecifications.py new file mode 100644 index 00000000000..ad80d579922 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/VtkFieldSpecifications.py @@ -0,0 +1,197 @@ +# ------------------------------------------------------------------------------------------------------------ +# SPDX-License-Identifier: LGPL-2.1-only +# +# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC +# Copyright (c) 2018-2024 Total, S.A +# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University +# Copyright (c) 2023-2024 Chevron +# Copyright (c) 2019- GEOS/GEOSX Contributors +# Copyright (c) 2019- INRIA project-team Makutu +# All rights reserved +# +# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. +# ------------------------------------------------------------------------------------------------------------ + +import copy +import numpy as np +from vtk.util import numpy_support as VN + + +class VTKFieldSpecifications: + """ + Object containing field dataset of a VTK format mesh + + Attributes + ---------- + arrays : dict + Dict containing the {array names : array} of the given dataset + """ + def __init__(self, fieldData): + """ + Parameters + ---------- + fieldData : vtk.vtkFieldData + Data contained in the VTK mesh + """ + self.arrays = {} + assert(fieldData.IsA("vtkFieldData")) + for i in range(fieldData.GetNumberOfArrays()): + value = fieldData.GetArray(i) + key = value.GetName() + self.arrays.update({key: value}) + self.fieldtype = None + + + def hasArray(self, name): + """ + Check if the object contains an array with the requested name + + Parameters + ---------- + name : str + Name of the cell/point data array + + Returns + ------- + bool : True if the array exists. False otherwise + """ + if name in self.arrays.keys(): + return True + else: + return False + + + def getArray(self, name, sorted=False): + """ + Return the requested array from the cell data + + Parameters + ---------- + name : str + Name of the cell/point data array + sorted : bool + Sort with global ids \ + Require the presence of a global ids array + + Returns + ------- + numpy array : requested array + """ + array = None + + if self.hasArray(name): + array = VN.vtk_to_numpy(self.arrays[name]) + + if sorted: + ftype = self.fieldtype.split("Data")[0] + if self.hasArray(f"Global{ftype}Ids"): + gids = self.getCopyArray(f"Global{ftype}Ids") + array = array[np.argsort(gids)] + + return array + + + def getCopyArray(self, name, **kwargs): + """ + Return a copy of the requested array from the cell data + + Parameters + ---------- + name : str + Name of the cell/point data array + + Returns + ------- + numpy array : copy of the requested array + """ + + array = self.getArray(name, **kwargs) + + if array is not None: + array = copy.deepcopy(array) + + return array + + + def getVtkArray(self, name): + """ + Return the vtkDataArray requested + + Parameters + ---------- + name : str + Name of the cell/point data array + + Returns + ------- + numpy array : copy of the requested array + """ + if self.hasArray(name): + return self.arrays[name] + else: + return None + + + def setArray(self, name, value, overwrite=False): + """ + Return a copy of the requested array from the cell data + + Parameters + ---------- + name : str + Name of the cell data array + + Returns + ------- + numpy array : copy of the requested array + """ + if self.hasArray(name) and overwrite == False: + print(f"Warning! \n This dataset already contains a cell data array named {name}. Set the 'overwrite' parameter to True to bypass this warning") + else: + array = VN.vtk_to_numpy(self.arrays[name]) + array[:] = value[:] + + + +class VTKCellSpecifications(VTKFieldSpecifications): + """ + Contains the cell data information from a VTK Mesh + Inherits from VTKFieldSpecifications + """ + def __init__(self, celldata): + """ + Parameters + ---------- + celldata : vtk.vtkCellData + Cell data of the mesh + """ + assert(celldata.IsA("vtkCellData")) + super().__init__(fieldData=celldata) + self.fieldtype = "CellData" + + +class VTKPointSpecifications(VTKFieldSpecifications): + """ + Contains the point data information from a VTK Mesh + Inherits from VTKFieldSpecifications + + Parameters + ---------- + pointdata : vtk.vtkPointData + Point data of the mesh + + Attributes + --------- + arrays : dict + Dict containing the {name, vtkDataArray} of each point data array + """ + def __init__(self, pointdata): + """ + Parameters + ---------- + pointdata : vtk.vtkPointData + Point data of the mesh + """ + assert(pointdata.IsA("vtkPointData")) + super().__init__(fieldData=pointdata) + self.fieldtype = "PointData" diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/VtkMesh.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/VtkMesh.py new file mode 100644 index 00000000000..227e1ac40a1 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/VtkMesh.py @@ -0,0 +1,632 @@ +# ------------------------------------------------------------------------------------------------------------ +# SPDX-License-Identifier: LGPL-2.1-only +# +# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC +# Copyright (c) 2018-2024 Total, S.A +# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University +# Copyright (c) 2023-2024 Chevron +# Copyright (c) 2019- GEOS/GEOSX Contributors +# Copyright (c) 2019- INRIA project-team Makutu +# All rights reserved +# +# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. +# ------------------------------------------------------------------------------------------------------------ + +import os +import vtk +from vtk.util import numpy_support as VN + +from .VtkFieldSpecifications import VTKCellSpecifications, VTKPointSpecifications +from utilities.model.utils.vtkUtils import cGlobalIds + + + +class VTKMesh: + """ + VTK format Mesh. Now handling .vtu .vts .pvts .pvtu + + Attributes + ---------- + meshfile : str + Mesh filename + vtktype : str + Format of the VTK mesh + bounds : tuple of int + Real bounds of the mesh (xmin, xmax, ymin, ymax, zmin, zmax) + numberOfPoints : int + Total number of points of the mesh + numberOfCells : int + Total number of cells of the mesh + isSet : bool + Whether or not the mesh properties have been set + hasLocator : bool + Whether or not the mesh cell locator has been initialized + """ + def __init__(self, meshfile): + """ + Parameters + ---------- + meshfile : str + Mesh filename + """ + self.meshfile = meshfile + self.vtktype = os.path.splitext(self.meshfile)[-1][1:] + + self.bounds = None + self.numberOfPoints = None + self.numberOfCells = None + + self.isSet = False + self.hasLocator = False + + + def getReader(self): + """Return the appropriate reader given the VTK format + + Returns + -------- + vtk.vtkXMLReader + Appropriate reader given the format of the VTK mesh file. + """ + + if self.vtktype == "vtu": + return vtk.vtkXMLUnstructuredGridReader() + elif self.vtktype == "vts": + return vtk.vtkXMLStructuredGridReader() + elif self.vtktype == "pvtu": + return vtk.vtkXMLPUnstructuredGridReader() + elif self.vtktype == "pvts": + return vtk.vtkXMLPStructuredGridReader() + else: + print("This VTK format is not handled.") + return None + + + def read(self): + """Read information from the VTK file + + Returns + -------- + vtk.vtkDataObject + General representation of VTK mesh data + """ + reader = self.getReader() + reader.SetFileName(self.meshfile) + reader.Update() + + return reader.GetOutput() + + + def setMeshProperties(self): + """Read and set as attributes the bounds, number of points and cells""" + data = self.read() + + self.bounds = data.GetBounds() + self.numberOfPoints = data.GetNumberOfPoints() + self.numberOfCells = data.GetNumberOfCells() + + self.isSet = True + + + def getBounds(self): + """ + Get the bounds of the mesh in the format: + (xmin, xmax, ymin, ymax, zmin, zmax) + + Returns + ------- + tuple or None + Bounds of the mesh + """ + return self.bounds + + + def getNumberOfPoints(self): + """ + Get the total number of points of the mesh + + Returns + ------- + int + Number of points + """ + return self.numberOfPoints + + + def getNumberOfCells(self): + """ + Get the total number of cells of the mesh + + Returns + ------- + int + Number of cells + """ + return self.numberOfCells + + + def getCellData(self): + """Read the cell data + + Returns + -------- + VTKCellSpecifications + Cell data information + """ + data = self.read() + + return VTKCellSpecifications(data.GetCellData()) + + + def getPointData(self): + """Read the point data + + Returns + -------- + VTKPointSpecifications + Point data information + """ + data = self.read() + + return VTKPointSpecifications(data.GetPointData()) + + + def getArray(self, name, dtype="cell", copy=False, sorted=False): + """ + Return a cell or point data array. If the file is a pvtu, the array is sorted with global ids + + Parameters + ----------- + name : str + Name of the vtk cell/point data array + dtype : str + Type of vtk data \ + `cell` or `point` + copy : bool + Return a copy of the requested array + Default is False + sorted : bool + Return the array sorted with respect to GlobalPointIds or GlobalCellIds + Default is False + + Returns + -------- + array : numpy array + Requested array + """ + assert dtype.lower() in ("cell", "point") + + if dtype.lower() == "cell": + fdata = self.getCellData() + else: + fdata = self.getPointData() + + if copy: + array = fdata.getCopyArray(name, sorted=sorted) + else: + array = fdata.getArray(name, sorted=sorted) + + return array + + + def extractMesh(self, center, srootname, dist=[None, None, None], comm=None, export=True): + """ + Extract a rectangular submesh such that for each axis we have the subax: [center-dist, center+dist] + + Parameters + --------- + center : 3d float + Requested center of the subbox + srootname : str + Submesh root filename + dist : 3d float + Distance to the center in each direction + comm : MPI.COMM_WORLD + MPI communicator + + Returns + ------- + VTKMesh + Submesh extracted + """ + assert self.vtktype in ("vtu", "pvtu", "vts", "pvts") + vtktype = self.vtktype[-3:] + sfilename = ".".join((srootname, vtktype)) + + if comm is None or comm.Get_rank() == 0: + if not self.isSet: + self.setMeshProperties() + minpos = [] + maxpos = [] + + for i in range(3): + xmin, d = self.getSubAx(center[i], dist[i], ax=i+1) + minpos.append(xmin) + maxpos.append(xmin+d) + + data = self.read() + submesh = VTKSubMesh(sfilename, data, minpos, maxpos, create=export) + + else: + submesh = VTKMesh(sfilename) + + # if file creation, wait for rank 0 to finish + if export: + info = "Done" + comm.bcast(info, root=0) + + return submesh + + + def getSubAx(self, center, dist, ax): + """ + Return the min and max positions in the mesh given the center, distance and ax considered. If the 2*distance if greater than the bounds, the min/max is the corresponding mesh bound. + + Parameters + ---------- + center : float + Central position considered + dist : float + Max distance requested + ax : int + Ax to consider (1, 2, 3) + + Returns + ------- + min, max : float + Min and Max positions + """ + assert(type(ax) == int) + + bounds = [self.bounds[(ax-1)*2], self.bounds[ax*2-1]] + + if dist is not None: + dist = abs(dist) + ox = max(bounds[0], center-dist) + x = min(bounds[1]-ox, 2*dist) + else: + ox = bounds[0] + x = bounds[1] + + return ox, x + + + def getNumberOfBlocks(self): + """Return the number of blocks of a mesh.""" + if self.vtktype in ["pvtu", "pvts"]: + with open(self.meshfile) as ff: + nb = 0 + for line in ff: + m = line.split() + if m[0] == ' high are set to high + comm : MPI_COMM + MPI communicators + """ + root = 0 + rank = comm.Get_rank() + size = comm.Get_size() + + x = None + if rank == root: + with h5py.File( filename, 'r' ) as f: + x = f["velocity"][:] + + imin = np.where( x < low )[0] + imax = np.where( x > high )[0] + x[imin] = low + x[imax] = high + + if self.model == "1/c2": + x = np.sqrt(1/x) + elif self.model == "1/c": + x = 1/x + elif self.model == "c": + pass + else: + raise ValueError("Not implemented") + + startModel = self.bcastField( x, comm ) + + self.updateVelocityModel( startModel ) + + + def updateVelocityModel(self, vel, **kwargs): + """ + Update velocity value in GEOS + + Parameters + ---------- + vel : array + Values for velocity field + """ + super().updateVelocityModel(vel, velocityName="acousticVelocity", **kwargs) + + + def setConstantVelocityModel(self, vel, velFieldName="acousticVelocity", **kwargs): + """ + Update velocity value in GEOS, using a constant value. + + Parameters + ---------- + vel : float + Value for velocity field + """ + prefix = self._getPrefixPath(**kwargs) + + velocity = self.solver.get_wrapper(prefix+velFieldName).value() + velocity.set_access_level(pygeosx.pylvarray.MODIFIABLE) + + velocity.to_numpy()[:] = vel + + + def getVelocityModel(self, filterGhost=False, **kwargs): + """ + Get the velocity values + + Parameters + ----------- + filterGhost : bool + Filter the ghost ranks + + Returns + ------- + velocity : numpy array + Velocity values + """ + velocity = super().getVelocityModel(velocityName="acousticVelocity", filterGhost=filterGhost, **kwargs) + + return velocity + + + def updateDensityModel(self, density, **kwargs): + """ + Update density values in GEOS + + Parameters + ----------- + density : array + New values for the density + """ + super().updateDensityModel( density=density, densityName="acousticDensity", **kwargs ) + + + def getGradient(self, filterGhost=False, **kwargs): + """Get the local rank gradient value + + Returns + -------- + partialGradient : Numpy Array + Array containing the element id list for the local rank + """ + partialGradient = self.getField("partialGradient", **kwargs) + + if filterGhost: + partialGradient = self.filterGhostRank(partialGradient, **kwargs) + + return partialGradient + + + def computePartialGradient( self, shotId, minDepth, comm, gradDirectory="partialGradient", **kwargs ): + """Compute the partial Gradient + + Parameters + ----------- + shotId : string + Number of the shot as string + minDepth : float + Depth at which gradient values are kept, otherwise it is set to 0. + NOTE : this is done in this routine to avoid storage \ + of elementCenter coordinates in the .hdf5 \ + but might be problem for WolfeConditions later on \ + if minDepth is too large + comm : MPI_COMM + MPI communicators + gradDirectory : str, optional + Partial gradient directory \ + Default is `partialGradient` + """ + rank = comm.Get_rank() + size = comm.Get_size() + root = 0 + + # Get local gradient + grad = self.getGradient( **kwargs ) + if self.model == "1/c2": + x = self.getVelocityModel( **kwargs ) + grad = -( x * x * x / 2 ) * grad + elif self.model == "1/c": + x = self.getVelocityModel( filterGhost=True, **kwargs ) + grad = - x * x * grad + elif self.model == "c": + pass + else: + raise ValueError("Not implemented") + + grad = grad.astype( np.float64 ) + + zind = np.where(self.getElementCenter(**kwargs)[:,2] < minDepth)[0] + grad[zind] = 0.0 + + # Gather global gradient + gradFull, ntot = self.gatherField( field=grad, comm=comm, root=root ) + + if rank == root: + os.makedirs(gradDirectory, exist_ok=True) + + with h5py.File(f"{gradDirectory}/partialGradient_"+shotId+".hdf5", 'w') as h5p: + + h5p.create_dataset("partialGradient", data=np.zeros(ntot), chunks=True, maxshape=(ntot,)) + h5p["partialGradient"][:] = self.dtWaveField * gradFull + + shutil.move(f"{gradDirectory}/partialGradient_"+shotId+".hdf5", f"{gradDirectory}/partialGradient_ready_"+shotId+".hdf5") + + comm.Barrier() + + + def getPressureAtReceivers(self): + """ + Get the pressure values at receivers coordinates + + Returns + ------ + numpy Array : Array containing the pressure values at all time step at all receivers coordinates + """ + pressureAtReceivers = self.solver.get_wrapper("pressureNp1AtReceivers").value() + + return pressureAtReceivers.to_numpy() + + + def getFullPressureAtReceivers(self, comm): + """Return all pressures at receivers values on all ranks + Note that for a too large 2d array this may not work. + + Parameters: + ----------- + comm : MPI_COMM + MPI communicators + """ + rank = comm.Get_rank() + + allPressure = comm.gather(self.getPressureAtReceivers(), root=0) + pressure = np.zeros(self.getPressureAtReceivers().shape) + + if rank == 0: + for p in allPressure: + for i in range(p.shape[1]): + if any(p[1:, i])==True: + pressure[:, i] = p[:, i] + + pressure = comm.bcast(pressure, root=0) + + return pressure + + + def resetWaveField(self, **kwargs): + """Reinitialize all pressure values on the Wavefield to zero in GEOSX""" + + self.geosx.get_wrapper("Solvers/"+self.name+"/indexSeismoTrace").value()[0] = 0 + meshName = self._getMeshName() + discretization = self._getDiscretization() + + nodeManagerPath = f"domain/MeshBodies/{meshName}/meshLevels/{discretization}/nodeManager/" + + + if self.type == "AcousticSEM": + for ts in ("nm1", "n", "np1"): + pressure = self.geosx.get_wrapper(nodeManagerPath + f"pressure_{ts}").value() + pressure.set_access_level(pygeosx.pylvarray.MODIFIABLE) + + pressure.to_numpy()[:] = 0.0 + + elif self.type == "AcousticFirstOrderSEM": + pressure_np1 = self.geosx.get_wrapper(nodeManagerPath + "pressure_np1").value() + pressure_np1.set_access_level(pygeosx.pylvarray.MODIFIABLE) + + pressure_np1.to_numpy()[:] = 0.0 + + prefix = self._getPrefixPath(**kwargs) + for component in ("x", "y", "z"): + velocity = self.geosx.get_wrapper(prefix + f"velocity_{component}").value() + velocity.set_access_level(pygeosx.pylvarray.MODIFIABLE) + + velocity.to_numpy()[:] = 0.0 + + + def resetPressureAtReceivers(self): + """Reinitialize pressure values at receivers to 0 + """ + pressure = self.solver.get_wrapper("pressureNp1AtReceivers").value() + pressure.set_access_level(pygeosx.pylvarray.MODIFIABLE) + + pressure.to_numpy()[:] = 0.0 + + + def getWaveField(self): + return self.getPressureAtReceivers()[:,:-1] + + + def getFullWaveFieldAtReceivers(self, comm): + return self.getFullPressureAtReceivers(comm)[:,:-1] diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/ElasticSolver.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/ElasticSolver.py new file mode 100644 index 00000000000..5f707d45e3e --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/ElasticSolver.py @@ -0,0 +1,319 @@ +# ------------------------------------------------------------------------------------------------------------ +# SPDX-License-Identifier: LGPL-2.1-only +# +# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC +# Copyright (c) 2018-2024 Total, S.A +# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University +# Copyright (c) 2023-2024 Chevron +# Copyright (c) 2019- GEOS/GEOSX Contributors +# Copyright (c) 2019- INRIA project-team Makutu +# All rights reserved +# +# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. +# ------------------------------------------------------------------------------------------------------------ + +import numpy as np +import ctypes as ct + +import pygeosx + +from .WaveSolver import WaveSolver + + +class ElasticSolver(WaveSolver): + """ + ElasticSolver Object containing all methods to run ElasticSEM simulation with GEOSX + + Attributes + ----------- + dt : float + Time step for simulation + minTime : float + Min time to consider + maxTime : float + End time to consider + dtSeismo : float + Time step to save pressure for seismic trace + minTimeSim : float + Starting time of simulation + maxTimeSim : float + End Time of simulation + dtWaveField : float + Time step to save fields + sourceType : str + Type of source + sourceFreq : float + Frequency of the source + name : str + Solver name + type : str + Type of solver + Default is None + geosxArgs : GeosxArgs + Object containing GEOSX launching options + geosx : pygeosx instance + + alreadyInitialized : bool + Flag indicating if the initial conditions have been applied yet + firstGeosxInit : bool + Flag for initialize or reinitialize + collectionTargets : list + Output targets for geosx + hdf5Targets : list + HDF5 output targets for geosx + vtkTargets : list + VTK output targets for geosx + """ + def __init__(self, + dt=None, + minTime=0, + maxTime=None, + dtSeismo=None, + dtWaveField=None, + sourceType=None, + sourceFreq=None, + **kwargs): + """ + Parameters + ---------- + dt : float + Time step for simulation + minTime : float + Starting time of simulation + Default is 0 + maxTime : float + End Time of simulation + dtSeismo : float + Time step to save pressure for seismic trace + dtWaveField : float + Time step to save fields + sourceType : str + Type of source + Default is None + sourceFreq : float + Frequency of the source + Default is None + kwargs : keyword args + geosx_argv : list + GEOSX arguments or command line as a splitted line + """ + super().__init__(dt=dt, + minTime=minTime, + maxTime=maxTime, + dtSeismo=dtSeismo, + dtWaveField=dtWaveField, + sourceType=sourceType, + sourceFreq=sourceFreq, + **kwargs) + + def initialize(self, rank=0, xml=None): + super().initialize(rank, xml) + try: + useDAS = self.xml.getAttribute(parentElement=self._getType(), attributeTag="useDAS") + + except AttributeError: + useDAS = None + + if useDAS == "none": + try: + linearGEO = bool(self.xml.getAttribute(self._getType(), "linearDASGeometry")) + except AttributeError: + linearGEO = False + + if linearGEO is True: + self.useDAS = True + + + def __repr__(self): + string_list = [] + string_list.append("Solver type : " + type(self).__name__ + "\n") + string_list.append("dt : " + str(self.dt) + "\n") + string_list.append("maxTime : " + str(self.maxTime) + "\n") + string_list.append("dtSeismo : " + str(self.dtSeismo) + "\n") + string_list.append("Outputs : " + str(self.hdf5Targets) + "\n" + str(self.vtkTargets) + "\n") + rep = "" + for string in string_list: + rep += string + + return rep + + + def updateVelocityModel(self, vel, component, **kwargs): + """ + Update velocity value in GEOS + + Parameters + ---------- + vel : float/array + Value(s) for velocity field + component : str + Vs or Vp + """ + assert component.lower() in ("vs", "vp"), "Only Vs or Vp component accepted" + super().updateVelocityModel(vel, velocityName="elasticVelocity"+component.title(), **kwargs) + + + def getVelocityModel(self, component, filterGhost=False, **kwargs): + """ + Get the velocity values + + Parameters + ----------- + component : str + Vs or Vp + filterGhost : bool + Filter the ghost ranks + + Returns + ------- + velocity : numpy array + Array containing the velocity values + """ + assert component.lower() in ("vs", "vp"), "Only Vs or Vp component accepted" + + velocity = super().getVelocityModel(velocityName="elasticVelocity"+component.title(), filterGhost=filterGhost, **kwargs) + + return velocity + + + def getDensityModel(self, filterGhost=False, **kwargs): + """ + Get the density values + + Parameters + ----------- + filterGhost : bool + Filter the ghost ranks + + Returns + -------- + density : numpy array + Array containing the density values + """ + density = self.getField("elasticDensity", filterGhost=filterGhost, **kwargs) + + return density + + + def updateDensityModel(self, density, **kwargs): + """ + Update density values in GEOS + + Parameters + ----------- + density : array + New values for the density + """ + super().updateDensityModel( density=density, densityName="elasticDensity", **kwargs ) + + + def getDASSignalAtReceivers(self): + """ + Get the DAS signal values at receivers coordinates + + Returns + -------- + dassignal : numpy array + Array containing the DAS signal values at all time step at all receivers coordinates + """ + if self.type != "ElasticSEM": + raise TypeError(f"DAS signal not implemented for solver of type {self.type}.") + else: + dassignal = self.solver.get_wrapper(f"dasSignalNp1AtReceivers").value().to_numpy() + + return dassignal + + + def getDisplacementAtReceivers(self, component="X"): + """ + Get the displacement values at receivers coordinates for a given direction + + Returns + -------- + displacement : numpy array + Array containing the displacements values at all time step at all receivers coordinates + """ + assert component.upper() in ("X", "Y", "Z") + if self.type == "ElasticFirstOrderSEM": + displacement = self.solver.get_wrapper(f"displacement{component.lower()}Np1AtReceivers").value().to_numpy() + elif self.type == "ElasticSEM": + displacement = self.solver.get_wrapper(f"displacement{component.upper()}Np1AtReceivers").value().to_numpy() + + return displacement + + + def getAllDisplacementAtReceivers(self): + """ + Get the displacement for the x, y and z directions at all time step and all receivers coordinates + + Returns + -------- + displacementX : numpy array + Component X of the displacement + displacementY : numpy array + Component Y of the displacement + displacementZ : numpy array + Component Z of the displacement + """ + displacementX = self.getDisplacementAtReceivers("X") + displacementY = self.getDisplacementAtReceivers("Y") + displacementZ = self.getDisplacementAtReceivers("Z") + + return displacementX, displacementY, displacementZ + + + def resetWaveField(self, **kwargs): + """Reinitialize all displacement values on the Wavefield to zero in GEOSX""" + + self.geosx.get_wrapper("Solvers/"+self.name+"/indexSeismoTrace").value()[0] = 0 + meshName = self._getMeshName() + discretization = self._getDiscretization() + + nodeManagerPath = f"domain/MeshBodies/{meshName}/meshLevels/{discretization}/nodeManager/" + + if self.type == "ElasticSEM": + for component in ("x", "y", "z"): + for ts in ("nm1", "n", "np1"): + displacement = self.geosx.get_wrapper(nodeManagerPath+f"displacement{component}_{ts}").value() + displacement.set_access_level(pygeosx.pylvarray.MODIFIABLE) + + displacement.to_numpy()[:] = 0.0 + + elif self.type == "ElasticFirstOrderSEM": + component = ("x", "y", "z") + for c in component: + displacement_np1 = self.geosx.get_wrapper(nodeManagerPath+f"displacement{c}_np1").value() + displacement_np1.set_access_level(pygeosx.pylvarray.MODIFIABLE) + + displacement_np1.to_numpy()[:] = 0.0 + + prefix = self._getPrefixPath(**kwargs) + for i, c in enumerate(component): + for j in range(i, len(component)): + cc = c + component[j] + + sigma = self.solver.get_wrapper(prefix+f"stresstensor{cc}").value() + sigma.set_access_level(pygeosx.pylvarray.MODIFIABLE) + + sigma.to_numpy()[:] = 0.0 + + + def resetDisplacementAtReceivers(self): + """Reinitialize displacement values at receivers to 0 + """ + for component in ("X", "Y", "Z"): + displacement = self.solver.get_wrapper(f"displacement{component}Np1AtReceivers").value() + displacement.set_access_level(pygeosx.pylvarray.MODIFIABLE) + + displacement.to_numpy()[:] = 0.0 + + + def getWaveField( self ): + if self.useDAS: + return self.getDASSignalAtReceivers() + else: + return self.getAllDisplacementAtReceivers() + + + def getFullWaveFieldAtReceivers(self, comm): + print( "This method is not implemented yet" ) diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/GeomechanicsSolver.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/GeomechanicsSolver.py new file mode 100644 index 00000000000..7e21fb46f14 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/GeomechanicsSolver.py @@ -0,0 +1,104 @@ +# ------------------------------------------------------------------------------------------------------------ +# SPDX-License-Identifier: LGPL-2.1-only +# +# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC +# Copyright (c) 2018-2024 Total, S.A +# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University +# Copyright (c) 2023-2024 Chevron +# Copyright (c) 2019- GEOS/GEOSX Contributors +# Copyright (c) 2019- INRIA project-team Makutu +# All rights reserved +# +# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. +# ------------------------------------------------------------------------------------------------------------ + +from .Solver import Solver + + +class GeomechanicsSolver(Solver): + """ + Geomechanics solver object containing methods to run geomechanics simulations in GEOS + + Attributes + ----------- + xml : XML + XML object containing parameters for GEOSX initialization + initialDt : float + Time step for the simulation + maxTime : float + End time of simulation + name : str + Solver name + type : str + Type of solver + Default is None + geosxArgs : GeosxArgs + Object containing GEOSX launching options + geosx : pygeosx.Group + pygeosx initialize instance + alreadyInitialized : bool + Flag indicating if the initial conditions have been applied yet + firstGeosxInit : bool + Flag for initialize or reinitialize + collectionTargets : list + Output targets for geosx + hdf5Targets : list + HDF5 output targets for geosx + vtkTargets : list + VTK output targets for geosx + """ + def __init__(self, + dt=None, + maxTime=None, + **kwargs): + """ + Parameters + ----------- + initialDt : float + Initial time step \ + Default is None + maxTime : float + End time of simulation \ + Default is None + """ + super().__init__(**kwargs) + + self.dt = dt + self.maxTime = maxTime + + + def _setTimeVariables(self): + """Set the time variables attributes""" + # Set up variables from xml + events = self.xml.events + + if self.maxTime is None: + self.maxTime = float(events["maxTime"]) + else: + self.updateTimeVariable("maxTime") + + if self.dt is None: + for event in events["PeriodicEvent"]: + if isinstance(event, dict): + poroName = "poromechanicsSolver" + if event["target"] == "/Solvers/" + poroName: + self.dt = float(event['forceDt']) + else: + if event == "target" and events["PeriodicEvent"]["target"] == "/Solvers/" + self.name: + self.dt = float(events["PeriodicEvent"]["forceDt"]) + else: + self.updateTimeVariable("dt") + + + def updateTimeVariable(self, variable): + """Overwrite a time variable in GEOS""" + if variable == "maxTime": + assert hasattr(self, "maxTime") + self.geosx.get_wrapper("Events/maxTime").value()[0] = self.maxTime + elif variable == "dt": + assert hasattr(self, "dt") + self.geosx.get_wrapper("Events/solverApplications/forceDt").value()[0] + + + def initialize( self, rank=0, xml=None ): + super().initialize( rank, xml, stype="SinglePhasePoromechanics" ) diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/ReservoirSolver.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/ReservoirSolver.py new file mode 100644 index 00000000000..a6489d7f794 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/ReservoirSolver.py @@ -0,0 +1,216 @@ +# ------------------------------------------------------------------------------------------------------------ +# SPDX-License-Identifier: LGPL-2.1-only +# +# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC +# Copyright (c) 2018-2024 Total, S.A +# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University +# Copyright (c) 2023-2024 Chevron +# Copyright (c) 2019- GEOS/GEOSX Contributors +# Copyright (c) 2019- INRIA project-team Makutu +# All rights reserved +# +# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. +# ------------------------------------------------------------------------------------------------------------ + +import numpy as np + +from .Solver import Solver + + +class ReservoirSolver(Solver): + """ + Reservoir solver object containing methods to run reservoir simulations in GEOS + + Attributes + ----------- + xml : XML + XML object containing parameters for GEOSX initialization + initialDt : float + Time step for the simulation + maxTime : float + End time of simulation + name : str + Solver name + type : str + Type of solver + Default is None + geosxArgs : GeosxArgs + Object containing GEOSX launching options + geosx : pygeosx.Group + pygeosx initialize instance + alreadyInitialized : bool + Flag indicating if the initial conditions have been applied yet + firstGeosxInit : bool + Flag for initialize or reinitialize + collectionTargets : list + Output targets for geosx + hdf5Targets : list + HDF5 output targets for geosx + vtkTargets : list + VTK output targets for geosx + """ + def __init__(self, + initialDt=None, + maxTime=None, + **kwargs): + """ + Parameters + ----------- + initialDt : float + Initial time step \ + Default is None + maxTime : float + End time of simulation \ + Default is None + """ + super().__init__(**kwargs) + + self.initialDt = initialDt + self.maxTime = maxTime + + self.isCoupled = kwargs.get("coupled", False) + self.dtSeismic4D = None + + + def _setTimeVariables(self): + """Set the time variables attributes""" + # Set up variables from xml + events = self.xml.events + outputs = self.xml.outputs + + if self.isCoupled: + if self.dtSeismic4D is None: + for event in events["PeriodicEvent"]: + if event["name"] == "seismic4D": + self.dtSeismic4D = float(event["timeFrequency"]) + else: + self.updateTimeVariable("dtSeismic4D") + + if self.maxTime is None: + self.maxTime = float(events["maxTime"]) + else: + self.updateTimeVariable("maxTime") + + fvm = self.xml.solvers[self.type] + if self.initialDt is None: + for k, v in fvm.items(): + if k == "initialDt": + self.initialDt = np.array(v, dtype=float) + else: + self.updateTimeVariable("initialDt") + + + def updateTimeVariable(self, variable): + """Overwrite a time variable in GEOS""" + if variable == "maxTime": + assert hasattr(self, "maxTime") + self.geosx.get_wrapper("Events/maxTime").value()[0] = self.maxTime + elif variable == "initialDt": + assert hasattr(self, "initialDt") + self.geosx.get_wrapper(f"/Solvers/{self.name}/initialDt").value()[0] = self.initialDt + elif variable == "dtSeismic4D": + assert hasattr(self, "dtSeismic4D") + self.geosx.get_wrapper("Events/seismic4D/timeFrequency").value()[0] = self.dtSeismic4D + + + def execute(self, time): + """ + Do one solver iteration + + Parameters + ---------- + time : float + Current time of simulation + dt : float + Timestep + """ + self.solver.execute(time, self.initialDt) + + + def getTimeStep(self): + """ + Get the value of `initialDt` variable from GEOS + + Returns + -------- + float + initialDt value + """ + return self.solver.get_wrapper("initialDt").value()[0] + + + def updateTimeStep(self): + """Update the attribute value with the one from GEOS""" + self.initialDt = self.getTimeStep() + + + def getPressure(self, **kwargs): + """ + Get the local pressure + + Returns + -------- + pressure : numpy array + Local pressure + """ + pressure = self.getField("pressure", **kwargs) + + return pressure + + + def getDeltaPressure(self, **kwargs): + """ + Get the local delta pressure + + Returns + -------- + deltaPressure : numpy array + Local delta pressure + """ + deltaPressure = self.getField("deltaPressure", **kwargs) + + return deltaPressure + + + def getPhaseVolumeFractionGas(self, **kwargs): + """ + Get the local gas phase volume fraction + + Returns + -------- + phaseVolumeFractionGas : numpy array + Local gas phase volume fraction + """ + phaseVolumeFraction = self.getField("phaseVolumeFraction", **kwargs) + phaseVolumeFractionGas = np.ascontiguousarray(phaseVolumeFraction[:,0]) + + return phaseVolumeFractionGas + + + def getPhaseVolumeFractionWater(self, **kwargs): + """ + Get the local water phase volume fraction + + Returns + -------- + phaseVolumeFractionWater : numpy array + Local water phase volume fraction + """ + phaseVolumeFraction = self.getField("phaseVolumeFraction", **kwargs) + phaseVolumeFractionWater = np.ascontiguousarray(phaseVolumeFraction[:,1]) + + return phaseVolumeFractionWater + + + def getRockPorosity(self, **kwargs): + """ + Get the local rock porosity + + Returns + -------- + rockPorosity : numpy array + Local rock porosity + """ + rockPorosity = self.getField("rockPorosity_referencePorosity", **kwargs) + + return rockPorosity diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/Solver.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/Solver.py new file mode 100644 index 00000000000..a5241321fc2 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/Solver.py @@ -0,0 +1,697 @@ +# ------------------------------------------------------------------------------------------------------------ +# SPDX-License-Identifier: LGPL-2.1-only +# +# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC +# Copyright (c) 2018-2024 Total, S.A +# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University +# Copyright (c) 2023-2024 Chevron +# Copyright (c) 2019- GEOS/GEOSX Contributors +# Copyright (c) 2019- INRIA project-team Makutu +# All rights reserved +# +# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. +# ------------------------------------------------------------------------------------------------------------ + +import os +import sys +import numpy as np + +import pygeosx +from ..input.Xml import XML +from ..input.GeosxArgs import GeosxArgs + +from mpi4py import MPI + +class Solver: + """ + Solver class containing the main methods of a GEOS solver + """ + + def __init__(self, **kwargs): + self.alreadyInitialized = False + self.type = None + + argv = kwargs.get("geosx_argv", sys.argv) + self.geosxArgs = GeosxArgs(argv) + self.xml = None + + + def initialize(self, rank=0, xml=None, **kwargs): + """Initialization or reinitialization of GEOSX + + Parameters + ---------- + rank : int + Process rank + xml : XML + XML object containing parameters for GEOSX initialization. + Only required if not set in the __init__ OR if different from it + """ + if xml: + self.updateXml(xml) + else: + if self.xml is None: + try: + self.xml = XML(self.geosxArgs.options["xml"]) + except: + raise ValueError("You need to provide a xml input file") + + + if not self.alreadyInitialized: + # if GEOS is UNINITIALIZED + if self.getGEOSState() == 0: + self.geosx = pygeosx.initialize(rank, self.geosxArgs.getCommandLine()) + self.alreadyInitialized = True + + # elif GEOS is INITIALIZED OR READY TO RUN + elif self.getGEOSState() in (1, 2): + self.geosx = pygeosx.reinit(self.geosxArgs.getCommandLine()) + self.alreadyInitialized = True + + # else if COMPLETED state + else: + print(f"The current state of GEOS does not allow for initialization\nCurrent state: {self.getGEOSState()}") + + self.name = self._getName() + stype = kwargs.get( "stype", None ) + self._setSolverGroup( stype ) + + # Check all time variables are set/ set them from xml + self._setTimeVariables() + + # Set the outputs collections/targets + self.__setOutputs() + + + def _setSolverGroup( self, stype=None ): + if stype is None: + if self.name is not None: + if isinstance( self.name, str ): + self.solver = self.geosx.get_group( "/Solvers/" + self.name ) + else: + name = self._getName( stype=stype ) + self.solver = self.geosx.get_group( "/Solvers/" + name ) + + + def getGEOSState(self): + """ + Return the current GEOS state + + Returns + --------- + int + GEOS state + 0 : UNINITIALIZED + 1 : INITIALIZED + 2 : READY TO RUN + 3 : COMPLETED + """ + return pygeosx.getState() + + + def _setTimeVariables(self): + """Initialize the time variables. Specific to each solver""" + pass + + + def __setOutputs(self): + if hasattr(self.xml, "outputs"): + outputs = self.xml.outputs + self.__setOutputTargets(outputs) + + self.collections = [] + self.hdf5Outputs = [] + self.vtkOutputs = [] + + if not outputs == None: + # Set the collections + for target in self.collectionTargets: + self.collections.append(self.geosx.get_group(target)) + + for target in self.hdf5Targets: + self.hdf5Outputs.append(self.geosx.get_group(target)) + + for target in self.vtkTargets: + self.vtkOutputs.append(self.geosx.get_group(target)) + + + def __setOutputTargets(self, outputs): + """ + Set the list of outputs targets + + Parameters + ----------- + outputs : dict + Dictionnary extracted from the xml input file + """ + self.collectionTargets = [] + self.hdf5Targets = [] + self.vtkTargets = [] + + if outputs: + if isinstance(list(outputs.values())[0], list): + if "TimeHistory" in outputs.keys(): + for hdf5 in outputs["TimeHistory"]: + self.collectionTargets.append(hdf5['sources'].strip("{} ")) + self.hdf5Targets.append("Outputs/"+hdf5['name']) + + if "VTK" in outputs.keys(): + for vtk in outputs["VTK"]: + self.vtkTargets.append("Outputs/"+vtk['name']) + + else: + if "TimeHistory" in list(outputs.keys()): + hdf5 = outputs["TimeHistory"] + self.collectionTargets.append(hdf5['sources'].strip("{} ")) + self.hdf5Targets.append("Outputs/"+hdf5['name']) + + if "VTK" in list(outputs.keys()): + vtk = outputs["VTK"] + self.vtkTargets.append("Outputs/"+vtk['name']) + + + def _getType(self): + """ + Set the type of solver given in the xml 'Solvers' block + + Raises + ------- + ValueError : if no solver is provided in the XML + """ + if self.xml is not None: + typesOfSolvers = self.xml.getSolverType() + + if len( typesOfSolvers ) == 1: + self.type = typesOfSolvers[0] + elif len( typesOfSolvers ) > 1: + self.type = typesOfSolvers + else: + raise ValueError("You must provide a Solver in the XML input file") + + + def _getName(self, stype=None): + """ + Get the solver 'name' attribute from the xml + + Returns + ------- + str or list of str + Solver name from the xml \ + List of solvers name if several solvers in xml + """ + if self.xml is not None: + if stype is None: + if self.type is None: + self._getType() + stype = self.type + + # Check only one type of solver + if isinstance(stype, str): + return self.xml.solvers[stype]["name"] + + elif isinstance( stype, list ): + return [ self.xml.solvers[solvertype]["name"] for solvertype in stype ] + + + def _getMeshName(self): + """ + Get the mesh 'name' attribute from the xml + + Returns + ------- + str + Mesh name from the xml + """ + if self.xml is not None: + meshes = [m for m in self.xml.mesh] + if len(meshes) <= 1: + return self.xml.mesh[meshes[0]]["name"] + + + def _getDiscretization(self): + """Get discretization from the XML + + Returns + -------- + discretization : str + Name of the discretization method + """ + if self.xml is not None: + if self.type is None: + self._getType() + + if isinstance(self.type, str): + return self.xml.solvers[self.type]["discretization"] + elif isinstance(self.type, list): + return [self.xml.solvers[solverType]["discretization"] for solverType in self.type] + + + def _getTargetRegion(self): + """ + Get the target region name from the xml + + Returns + ------- + str + target region from the xml + """ + if self.xml is not None: + if self.type is None: + self._getType() + + if isinstance(self.type, str): + targetRegionRaw = self.xml.solvers[self.type]["targetRegions"] + targetRegion = targetRegionRaw.strip("{ }").split(",") + + if len(targetRegion) <= 1: + return targetRegion[0] + + + def _getCellBlock(self): + """ + Get the cell blocks names from the xml + + Returns + ------- + str + cell blocks from the xml + """ + if self.xml is not None: + cellElementRegion = self.xml.elementRegions["CellElementRegion"][0] + cellBlocks = cellElementRegion["cellBlocks"].strip("{ }").split(",") + + if len(cellBlocks) <= 1: + return cellBlocks[0] + + + def reinitSolver(self): + """Reinitialize Solver""" + self.solver.reinit() + + + def applyInitialConditions(self): + """Apply the initial conditions after GEOS (re)initialization""" + if self.getGEOSState() == 1: + pygeosx.apply_initial_conditions() + + + + def finalize(self): + """Terminate GEOSX""" + pygeosx._finalize() + + + def updateXml(self, xml): + """ + Update XML + + Parameters + ----------- + xml : XML + XML object corresponding to GEOSX input + """ + self.xml = xml + + if self.geosxArgs.updateArg("xml", xml.filename): + self.alreadyInitialized = False + + + def updateHdf5OutputsName(self, directory, filenames, reinit=False): + """ + Overwrite GEOSX hdf5 Outputs paths that have been read in the XML. + + Parameters + ---------- + list_of_output : list of str + List of requested output paths + reinit : bool + Perform reinitialization or not. Must be set to True if called after applyInitialConditions() + """ + + if not len(self.hdf5Outputs): + raise ValueError("No HDF5 Outputs specified in XML.") + else: + for i in range(len(filenames)): + os.makedirs(directory, exist_ok=True) + + self.hdf5Outputs[i].setOutputName(os.path.join(directory, filenames[i])) + if reinit: + self.hdf5Outputs[i].reinit() + + + def updateVtkOutputsName(self, directory): + """ + Overwrite GEOSX vtk Outputs paths that have been read in the XML. + + Parameters + ---------- + list_of_output : list of str + List of vtk output paths + reinit : bool + Perform reinitialization or not. Must be set to True if called after applyInitialConditions() + """ + if not len(self.vtkOutputs): + pass + else: + self.vtkOutputs[0].setOutputDir(directory) + + + def execute(self, time): + """ + Do one solver iteration + + Parameters + ---------- + time : float + Current time of simulation + """ + + self.solver.execute(time, self.dt) + + + def cleanup(self, time): + """ + Finalize simulation. Also triggers write of leftover seismogram data + + Parameters + ---------- + time : float + Current time of simulation + """ + self.solver.cleanup(time) + + + def outputVtk(self, time): + """ + Trigger the VTK output + + Parameters + ---------- + time : float + Current time of simulation + """ + for vtkOutput in self.vtkOutputs: + vtkOutput.output(time, self.dt) + + + def _getPrefixPath(self, targetRegion=None, meshName=None, cellBlock=None): + """ + Return the prefix path to get wrappers or fields in GEOS + + Parameters + ----------- + targetRegion : str, optional + Name of the target Region \ + Default value is taken from the xml + meshName : str, optional + Name of the mesh \ + Default value is taken from the xml + cellBlock : str, optional + Name of the cell blocks \ + Default value is taken from the xml + + Returns + ------- + prefix : str + Prefix path + + Raises + ------- + AssertionError : if the variables 'targetRegion', 'meshName' \ + or `cellBlock` have multiple or no values + """ + if targetRegion is None: + targetRegion = self._getTargetRegion() + if meshName is None: + meshName = self._getMeshName() + if cellBlock is None: + cellBlock = self._getCellBlock() + + discretization=self._getDiscretization() + if discretization is None: + discretization="Level0" + assert None not in (targetRegion, meshName, cellBlock, discretization), "No values or multiple values found for `targetRegion`, `meshName` and `cellBlock` arguments" + + prefix = os.path.join("/domain/MeshBodies", meshName, "meshLevels", discretization, "ElementRegions/elementRegionsGroup", targetRegion, "elementSubRegions", cellBlock, "") + return prefix + + + def getField(self, fieldName, **kwargs): + """ + Get the requested field as numpy array + + Parameters + ----------- + fieldName : str + Name of the field in GEOSX + + Returns + ------- + field : np.array + Field requested + """ + prefix = self._getPrefixPath(**kwargs) + field = self.solver.get_wrapper(prefix+fieldName).value() + + return field.to_numpy() + + + def getElementCenter(self, filterGhost=False, **kwargs): + """ + Get element center position as numpy array + + Returns + ------- + elementCenter : array-like + Element center coordinates + """ + elementCenter = self.getField("elementCenter", **kwargs) + + if filterGhost: + elementCenter = self.filterGhostRank(elementCenter, **kwargs) + + return elementCenter + + + def getElementCenterZ(self, **kwargs): + """ + Get the z coordinate of the element center + + Returns + ------- + elementCenterZ : array-like + Element center z coordinates + """ + elementCenter = self.getField("elementCenter", **kwargs) + elementCenterZ = np.ascontiguousarray(elementCenter[:,2]) + + return elementCenterZ + + + def getGhostRank(self, **kwargs): + """ + Get the local ghost ranks + + Returns + ------- + ghostRank : array-like + Local ghost ranks + """ + ghostRank = self.getField("ghostRank", **kwargs) + + return ghostRank + + + def getLocalToGlobalMap(self, filterGhost=False, **kwargs): + """ + Get the local rank element id list + + Returns + ------- + Numpy Array : Array containing the element id list for the local rank + """ + localToGlobalMap = self.getField("localToGlobalMap", **kwargs) + + if filterGhost: + localToGlobalMap = self.filterGhostRank(localToGlobalMap, **kwargs) + + return localToGlobalMap + + + def gatherField(self, field, comm, root=0, **kwargs): + """ + Gather a full GEOS field from all local ranks + + Parameters + ----------- + field : numpy array + Local field + comm : MPI.COMM_WORLD + MPI communicator + root : int + MPI rank used for the gather \ + Default is rank 0 + """ + assert isinstance(root, int) + assert root < comm.Get_size() + + rank = comm.Get_rank() + + ghostRank = self.getGhostRank(**kwargs) + localToGlobalMap = self.getLocalToGlobalMap(**kwargs) + + # Prepare buffer + nlocalElements = ghostRank.shape[0] + nmax = np.zeros( 1 ) + nmax[0] = np.max( localToGlobalMap ) # max global number of elements + + comm.Barrier() + comm.Allreduce( MPI.IN_PLACE, nmax, op=MPI.MAX ) + ntot = round( nmax[0] + 1 ) + + if rank != root: + fullField = None + nrcv = nlocalElements + comm.send(nrcv, dest=root, tag=1) + comm.Send(field, dest=root, tag=2) + comm.Send(ghostRank, dest=root, tag=3) + comm.Send(localToGlobalMap, dest=root, tag=4) + + else: + fullField = np.full( (ntot), fill_value=np.nan ) + jj = np.where( ghostRank < 0 )[0] + fullField[localToGlobalMap[jj]] = field[jj] + + for r in range( comm.Get_size() ): + if r != root: + nrcv = comm.recv(source=r, tag=1) + + fieldRcv = np.zeros(nrcv, dtype=np.float64) + ghostRankRcv = np.zeros(nrcv, dtype=np.int32) + localToGlobalMapRcv = np.zeros(nrcv, dtype=np.int64) + + comm.Recv(fieldRcv, source=r, tag=2) + comm.Recv(ghostRankRcv, source=r, tag=3) + comm.Recv(localToGlobalMapRcv, source=r, tag=4) + + jj = np.where ( ghostRankRcv < 0 )[0] + + fullField[ localToGlobalMapRcv[jj]] = fieldRcv[jj] + comm.Barrier() + return fullField, ntot + + + def bcastField( self, fullField, comm, root=0, **kwargs ): + """ + Broadcast a field to local ranks with GEOS local to global map + + Parameters + ----------- + fullField : numpy array + Full field + comm : MPI.COMM_WORLD + MPI communicator + root : int + MPI rank used for the gather \ + Default is rank 0 + + Returns + -------- + field : numpy array + Local field + """ + rank = comm.Get_rank() + size = comm.Get_size() + + ghostRank = self.getGhostRank( **kwargs ) + localToGlobalMap = self.getLocalToGlobalMap( **kwargs ) + nlocalElements = ghostRank.shape[0] + + field = np.zeros( nlocalElements ) + + if rank == root: + jj = np.where(ghostRank < 0)[0] + field[jj] = fullField[localToGlobalMap[jj]] + + for r in range( size ): + if r != root: + nrcv = comm.recv( source=r, tag=1 ) + fieldRcv = np.zeros( nrcv, dtype=np.float64 ) + ghostRankRcv = np.zeros( nrcv, dtype=np.int32 ) + localToGlobalMapRcv = np.zeros( nrcv, dtype=np.int64 ) + + comm.Recv( ghostRankRcv, r, 3 ) + comm.Recv( localToGlobalMapRcv, r, 4 ) + + jj = np.where(ghostRankRcv < 0)[0] + fieldRcv[jj] = fullField[localToGlobalMapRcv[jj]] + + comm.Send( fieldRcv, dest=r, tag=100+r ) + + else: + nrcv = nlocalElements + comm.send( nrcv, root, 1 ) + comm.Send( ghostRank, root, 3 ) + comm.Send( localToGlobalMap, root, 4 ) + + comm.Recv( field, source=root, tag=100+rank ) + + return field + + + def filterGhostRank(self, field, **kwargs): + """ + Filter the ghost rank from a GEOS field + + Parameters + ----------- + field : numpy array + Field to filter + + Returns + ------- + field : numpy array + Filtered field + """ + ghostRank = self.getGhostRank(**kwargs) + ind = np.where(ghostRank<0)[0] + + return field[ind] + + + def getWrapper(self, path): + """ + Get the GEOS wrapper + + Parameters + ----------- + path : str + GEOS path + + Returns + -------- + Requested wrapper + """ + if hasattr(self, "solver"): + wrapper = self.solver.get_wrapper(path) + + return wrapper + + + def getGroup(self, path): + """ + Get the GEOS group + + Parameters + ----------- + path : str + GEOS path + + Returns + -------- + Group of the path requested + """ + if hasattr(self, "solver"): + group = self.solver.get_group(path) + + return group diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/WaveSolver.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/WaveSolver.py new file mode 100644 index 00000000000..b22f5a6187a --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/WaveSolver.py @@ -0,0 +1,520 @@ +# ------------------------------------------------------------------------------------------------------------ +# SPDX-License-Identifier: LGPL-2.1-only +# +# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC +# Copyright (c) 2018-2024 Total, S.A +# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University +# Copyright (c) 2023-2024 Chevron +# Copyright (c) 2019- GEOS/GEOSX Contributors +# Copyright (c) 2019- INRIA project-team Makutu +# All rights reserved +# +# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. +# ------------------------------------------------------------------------------------------------------------ + +from scipy.fftpack import fftfreq, ifft, fft +import numpy as np +import pygeosx + +from .Solver import Solver + +class WaveSolver(Solver): + """ + WaveSolver Object containing methods useful for simulation using wave solvers in GEOS + + Attributes + ----------- + dt : float + Time step for simulation + minTime : float + Min time to consider + maxTime : float + End time to consider + dtSeismo : float + Time step to save pressure for seismic trace + minTimeSim : float + Starting time of simulation + maxTimeSim : float + End Time of simulation + dtWaveField : float + Time step to save fields + sourceType : str + Type of source + sourceFreq : float + Frequency of the source + name : str + Solver name + type : str + Type of solver + Default is None + geosxArgs : GeosxArgs + Object containing GEOSX launching options + geosx : pygeosx instance + + alreadyInitialized : bool + Flag indicating if the initial conditions have been applied yet + firstGeosxInit : bool + Flag for initialize or reinitialize + collectionTargets : list + Output targets for geosx + hdf5Targets : list + HDF5 output targets for geosx + vtkTargets : list + VTK output targets for geosx + """ + def __init__(self, + dt=None, + minTime=0, + maxTime=None, + dtSeismo=None, + dtWaveField=None, + sourceType=None, + sourceFreq=None, + **kwargs): + """ + Parameters + ---------- + dt : float + Time step for simulation + minTime : float + Starting time of simulation + Default is 0 + maxTime : float + End Time of simulation + dtSeismo : float + Time step to save pressure for seismic trace + dtWaveField : float + Time step to save fields + sourceType : str + Type of source + Default is None + sourceFreq : float + Frequency of the source + Default is None + kwargs : keyword args + geosx_argv : list + GEOSX arguments or command line as a splitted line + """ + super().__init__(**kwargs) + + self.name = None + + self.dt = dt + self.minTime = minTime + self.maxTime = maxTime + + self.minTimeSim = minTime + self.maxTimeSim = maxTime + + self.dtSeismo = dtSeismo + + self.sourceType = sourceType + self.sourceFreq = sourceFreq + + self.dtWaveField = dtWaveField + + + def __repr__(self): + string_list = [] + string_list.append("Solver type : " + type(self).__name__ + "\n") + string_list.append("dt : " + str(self.dt) + "\n") + string_list.append("maxTime : " + str(self.maxTime) + "\n") + string_list.append("dtSeismo : " + str(self.dtSeismo) + "\n") + string_list.append("Outputs : " + str(self.hdf5Targets) + "\n" + str(self.vtkTargets) + "\n") + rep = "" + for string in string_list: + rep += string + + return rep + + + def _setTimeVariables(self): + """Initialize the time variables""" + if hasattr(self.xml, "events"): + events = self.xml.events + if self.dt is None: + for event in events["PeriodicEvent"]: + if isinstance(event, dict): + if event["target"] == "/Solvers/" + self.name: + self.dt = float(event['forceDt']) + else: + if event == "target" and events["PeriodicEvent"]["target"] == "/Solvers/" + self.name: + self.dt = float(events["PeriodicEvent"]["forceDt"]) + else: + self.updateTimeVariable("dt") + + if self.maxTime is None: + self.maxTime = float(events["maxTime"]) + self.maxTimeSim = self.maxTime + else: + self.updateTimeVariable("maxTime") + + if self.dtSeismo is None: + if self.type is None: + self._getType() + + solverdict = self.xml.solvers[self.type] + for k, v in solverdict.items(): + if k == "dtSeismoTrace": + self.dtSeismo = float(v) + else: + self.updateTimeVariable("dtSeismo") + + assert None not in (self.dt, self.dtSeismo, self.maxTime) + + + def _setSourceProperties(self): + """Set the frequency and type of source""" + if self.sourceFreq is None: + if self.type is None: + self._getType() + solverdict = self.xml.solvers[self.type] + for k, v in solverdict.items(): + if k == "timeSourceFrequency": + self.sourceFreq = v + + if self.sourceType is None: + if hasattr(self.xml, "events"): + events = self.xml.events + try: + for event in events["PeriodicEvent"]: + if isinstance(event, dict): + if event["target"] == "/Solvers/" + self.name: + self.sourceType = "ricker" + event['rickerOrder'] + else: + if event == "target" and events["PeriodicEvent"]["target"] == "/Solvers/" + self.name: + self.sourceType = "ricker" + events["PeriodicEvent"]["rickerOrder"] + except: + self.sourceType = "ricker2" + + + def initialize(self, rank=0, xml=None): + """ + Initialization or reinitialization of GEOSX + + Parameters + ---------- + rank : int + Process rank + xml : XML + XML object containing parameters for GEOSX initialization. + Only required if not set in the __init__ OR if different from it + """ + super().initialize(rank, xml) + self._setSourceProperties() + + + def updateTimeStep(self, dt): + """ + Update the solver time step + + Parameters + ---------- + dt : double + Time step + """ + self.dt = dt + + + def updateTimeVariable(self, timeVariable): + """ + Overwrite a GEOS time variable + + Parameters + ---------- + timeVariable : str + Name of the time variable to update + """ + if timeVariable == "maxTime": + assert hasattr(self, "maxTime") + self.geosx.get_wrapper("Events/maxTime").value()[0] = self.maxTime + + elif timeVariable == "minTime": + assert hasattr(self, "minTime") + self.geosx.get_wrapper("Events/minTime").value()[0] = self.minTime + + elif timeVariable == "dt": + assert hasattr(self, "dt") + self.geosx.get_wrapper("Events/solverApplications/forceDt").value()[0] = self.dt + + elif timeVariable == "dtSeismo": + assert hasattr(self, "dtSeismo") + self.geosx.get_wrapper("/Solvers/"+self.name+"/dtSeismoTrace").value()[0] = self.dtSeismo + + + def updateSourceFrequency(self, freq): + """ + Overwrite GEOSX source frequency + + Parameters + ---------- + freq : float + Frequency of the source in Hz + """ + self.geosx.get_wrapper("/Solvers/"+self.name+"/timeSourceFrequency").value()[0] = freq + self.sourceFreq = freq + + + + def updateSourceAndReceivers(self, sourcesCoords=[], receiversCoords=[]): + """ + Update sources and receivers positions in GEOS + + Parameters + ---------- + sourcesCoords : list + List of coordinates for the sources + receiversCoords : list + List of coordinates for the receivers + """ + src_pos_geosx = self.solver.get_wrapper( "sourceCoordinates" ).value() + src_pos_geosx.set_access_level( pygeosx.pylvarray.RESIZEABLE ) + + rcv_pos_geosx = self.solver.get_wrapper( "receiverCoordinates" ).value() + rcv_pos_geosx.set_access_level( pygeosx.pylvarray.RESIZEABLE ) + + src_pos_geosx.resize_all(( len( sourcesCoords ), 3 )) + if len( sourcesCoords ) == 0: + src_pos_geosx.to_numpy()[:] = np.zeros(( 0, 3 )) + else: + src_pos_geosx.to_numpy()[:] = sourcesCoords[:] + + + rcv_pos_geosx.resize_all(( len( receiversCoords ), 3 )) + if len( receiversCoords ) == 0: + rcv_pos_geosx.to_numpy()[:] = np.zeros(( 0, 3 )) + else: + rcv_pos_geosx.to_numpy()[:] = receiversCoords[:] + + self.solver.reinit() + + + def evaluateSource(self): + """ + Evaluate source and update on GEOS + Only ricker order {0 - 4} accepted + """ + sourceTypes = ("ricker0", "ricker1", "ricker2", "ricker3", "ricker4") + assert self.sourceType in sourceTypes, f"Only {sourceTypes} are allowed" + + f0 = self.sourceFreq + delay = 1.0 / f0 + alpha = - ( f0 * np.pi )**2 + + nsamples = int( round( ( self.maxTime - self.minTime ) / self.dt )) + 1 + sourceValue = np.zeros(( nsamples, 1 )) + + order = int( self.sourceType[-1] ) + sgn = ( -1 )**( order + 1 ) + + time = self.minTime + for nt in range(nsamples): + + if self.minTime <= - 1.0 / f0: + tmin = - 2.9 / f0 + tmax = 2.9 / f0 + time_d = time + + else: + time_d = time - delay + tmin = 0.0 + tmax = 2.9 / f0 + + if (time > tmin and time < tmax) or ( self.minTime < - 1 / f0 and time == tmin ): + gaussian = np.exp( alpha * time_d**2) + + if order == 0: + sourceValue[nt, 0] = sgn * gaussian + + elif order == 1: + sourceValue[nt, 0] = sgn * ( 2 * alpha * time_d ) * gaussian + + elif order == 2: + sourceValue[nt, 0] = sgn * ( 2 * alpha + 4 * alpha**2 * time_d**2 ) * gaussian + + elif order == 3: + sourceValue[nt, 0] = sgn * ( 12 * alpha**2 * time_d + 8 * alpha**3 * time_d**3 ) * gaussian + + elif order == 4: + sourceValue[nt, 0] = sgn * ( 12 * alpha**2 + 48 * alpha**3 * time_d**2 + 16 * alpha**4 * time_d**4 ) * gaussian + + time += self.dt + + self.updateSourceFrequency(self.sourceFreq) + self.updateSourceValue(sourceValue) + self.sourceValue = sourceValue + + + def updateSourceValue(self, value): + """ + Update the value of the source in GEOS + + Parameters + ---------- + value : array/list + List/array containing the value of the source at each time step + """ + src_value = self.solver.get_wrapper("sourceValue").value() + src_value.set_access_level(pygeosx.pylvarray.RESIZEABLE) + + src_value.resize_all(value.shape) + src_value.to_numpy()[:] = value[:] + + self.maxTimeSim = ( value.shape[0] - 1 ) * self.dt + self.geosx.get_wrapper("Events/minTime").value()[0] = self.minTime + self.sourceValue = value[:] + + + def filterSource(self, fmax): + """ + Filter the source value and give the value to GEOSX. Note that is can also modify the start and end time of simulation to avoid discontinuity. + + Parameters + ----------- + fmax : float/string + Max frequency of the source wanted. The source then have frequencies in the interval [0,fmax+1] + """ + if str(fmax) == "all": + return + + minTime = self.minTime + maxTime = self.maxTime + dt = self.dt + f0 = self.sourceFreq + + sourceValue = self.sourceValue + + pad = int(round(sourceValue.shape[0]/2)) + n = sourceValue.shape[0] + 2 * pad + + tf = fftfreq(n, dt) + y_fft = np.zeros((n,sourceValue.shape[1]), dtype="complex_") + y = np.zeros(y_fft.shape, dtype="complex_") + + for i in range(y_fft.shape[1]): + y_fft[pad:n-pad,i] = sourceValue[:,i] + y_fft[:,i] = fft(y_fft[:,i])# Perform fourier transform + + isup = np.where(tf>=fmax)[0] + imax = np.where(tf[isup]>=fmax+1)[0][0] + i1 = isup[0] + i2 = isup[imax] + + iinf = np.where(tf<=-fmax)[0] + imin = np.where(tf[iinf]<=-fmax-1)[0][-1] + + i3 = iinf[imin] + i4 = iinf[-1] + + for i in range(y_fft.shape[1]): + y_fft[i1:i2,i] = np.cos((isup[0:imax] - i1)/(i2-i1) * np.pi/2)**2 * y_fft[i1:i2,i] + y_fft[i3:i4,i] = np.cos((iinf[imin:-1] - i4)/(i3-i4) * np.pi/2)**2 * y_fft[i3:i4,i] + y_fft[i2:i3,i] = 0 + + for i in range(y.shape[1]): + y[:,i] = ifft(y_fft[:,i])# Perform inverse fourier transform + + it0 = int(round(abs(minTime/dt))) + pad + d = int(round(1/f0/dt)) + + i1 = max(it0 - 4*d, 0) + i2 = int(round(i1 + d/4)) + + i4 = min(n,n - pad + 4*d) + i3 = int(round(i4 - d/4)) + + for i in range(y.shape[1]): + y[i1:i2,i] = np.cos((np.arange(i1,i2) - i2)/(i2-i1) * np.pi/2)**2 * y[i1:i2,i] + y[i3:i4,i] = np.cos((np.arange(i3,i4) - i3)/(i4-i3) * np.pi/2)**2 * y[i3:i4,i] + y[max(i1-d,0):i1,i] = 0.0 + y[i4:min(i4+d,n),i] = 0.0 + + + t = np.arange(minTime-pad*dt, maxTime+pad*dt+dt/2, dt) + + self.updateSourceValue(np.real(y[max(i1-d,0):min(i4+d,n),:])) + self.minTimeSim = t[max(i1-d,0)] + self.maxTimeSim = t[min(i4+d,n-1)] + self.geosx.get_wrapper("Events/minTime").value()[0] = self.minTimeSim + self.sourceValue = np.real(y[max(i1-d,0):min(i4+d,n),:]) + + + def updateVelocityModel(self, vel, velocityName, **kwargs): + """ + Update velocity value in GEOS + + Parameters + ---------- + vel : float/array + Value(s) for velocity field + velocityName : str + Name of the velocity array in GEOS + """ + prefix = self._getPrefixPath(**kwargs) + + velocity = self.solver.get_wrapper(prefix+velocityName).value() + velocity.set_access_level(pygeosx.pylvarray.MODIFIABLE) + + velocity.to_numpy()[vel>0] = vel[vel>0] + + + def updateDensityModel( self, density, densityName, **kwargs ): + """ + Update density values in GEOS + + Parameters + ----------- + density : array + New values for the density + densityName : str + Name of density array in GEOS + """ + prefix = self._getPrefixPath( **kwargs ) + + d = self.solver.get_wrapper( prefix + densityName ).value() + d.set_access_level( pygeosx.pylvarray.MODIFIABLE ) + + d.to_numpy()[density>0] = density[density>0] + + + def outputWaveField(self, time): + """ + Trigger the wavefield output + + Parameters + ---------- + time : float + Current time of simulation + """ + self.collections[0].collect(time, self.dt) + self.hdf5Outputs[0].output(time, self.dt) + + + def getVelocityModel(self, velocityName, filterGhost=False, **kwargs): + """ + Get the velocity values + + Parameters + ----------- + velocityName : str + Name of velocity array in GEOS + filterGhost : bool + Filter the ghost ranks + + Returns + ------- + Numpy Array : Array containing the velocity values + """ + velocity = self.getField(velocityName, **kwargs) + + if filterGhost: + velocity = self.filterGhostRank(velocity, **kwargs) + + return velocity + + + def getWaveField(self): + pass + + def getWaveFieldAtReceivers(self, comm): + pass diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/__init__.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/__init__.py new file mode 100644 index 00000000000..2e33aa04092 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/__init__.py @@ -0,0 +1,30 @@ +# ------------------------------------------------------------------------------------------------------------ +# SPDX-License-Identifier: LGPL-2.1-only +# +# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC +# Copyright (c) 2018-2024 Total, S.A +# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University +# Copyright (c) 2023-2024 Chevron +# Copyright (c) 2019- GEOS/GEOSX Contributors +# Copyright (c) 2019- INRIA project-team Makutu +# All rights reserved +# +# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. +# ------------------------------------------------------------------------------------------------------------ + +"""Solvers classes""" + +from .Solver import Solver +from .AcousticSolver import AcousticSolver +from .ReservoirSolver import ReservoirSolver +from .ElasticSolver import ElasticSolver +from .WaveSolver import WaveSolver +from .GeomechanicsSolver import GeomechanicsSolver + +from .utils.solverutils import ( + print_group, + print_with_indent, + printGeosx, + printSolver, + printGroup, +) diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/utils/solverutils.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/utils/solverutils.py new file mode 100644 index 00000000000..9a207f21d40 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/utils/solverutils.py @@ -0,0 +1,43 @@ +# ------------------------------------------------------------------------------------------------------------ +# SPDX-License-Identifier: LGPL-2.1-only +# +# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC +# Copyright (c) 2018-2024 Total, S.A +# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University +# Copyright (c) 2023-2024 Chevron +# Copyright (c) 2019- GEOS/GEOSX Contributors +# Copyright (c) 2019- INRIA project-team Makutu +# All rights reserved +# +# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. +# ------------------------------------------------------------------------------------------------------------ + +def print_group(group, indent=0): + print("{}{}".format(" " * indent, group)) + + indent += 4 + print("{}wrappers:".format(" " * indent)) + + for wrapper in group.wrappers(): + print("{}{}".format(" " * (indent + 4), wrapper)) + print_with_indent(str(wrapper.value(False)), indent + 8) + + print("{}groups:".format(" " * indent)) + + for subgroup in group.groups(): + print_group(subgroup, indent + 4) + + +def print_with_indent(msg, indent): + indent_str = " " * indent + print(indent_str + msg.replace("\n", "\n" + indent_str)) + + +def printGeosx(solver): + print_group(solver.geosx) + +def printSolver(solver): + print_group(solver.solver) + +def printGroup(solver, path): + print_group(solver.solver.get_group(path)) \ No newline at end of file From c48636e6be9d759d1c40e05f10761f030b8a406d Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Fri, 18 Oct 2024 14:26:13 +0200 Subject: [PATCH 18/42] Use LvArray::python::PythonFunction --- src/coreComponents/functions/CMakeLists.txt | 1 - .../MultilinearInterpolatorBaseKernels.hpp | 4 +- .../functions/PythonFunction.cpp | 131 ---------- .../functions/PythonFunction.hpp | 237 ++++++------------ .../functions/unitTests/testFunctions.cpp | 47 +++- 5 files changed, 127 insertions(+), 293 deletions(-) delete mode 100644 src/coreComponents/functions/PythonFunction.cpp diff --git a/src/coreComponents/functions/CMakeLists.txt b/src/coreComponents/functions/CMakeLists.txt index e07a5701778..599a88c66db 100644 --- a/src/coreComponents/functions/CMakeLists.txt +++ b/src/coreComponents/functions/CMakeLists.txt @@ -16,7 +16,6 @@ set( functions_sources FunctionManager.cpp TableFunction.cpp MultivariableTableFunction.cpp - PythonFunction.cpp ) if( ENABLE_MATHPRESSO ) diff --git a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp index 8d99a8ec495..f2cdf5baa94 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp @@ -359,7 +359,7 @@ class MultilinearInterpolatorBaseKernel GEOS_HOST_DEVICE inline void - getPointCoordinates(longIndex pointIndex, stackArray1d & coordinates) const + getPointCoordinates(longIndex pointIndex, array1d< real64 > & coordinates) const { longIndex axisIdx, remainderIdx = pointIndex; for (integer i = 0; i < numDims; ++i) @@ -399,7 +399,7 @@ class MultilinearInterpolatorBaseKernel // inputs: where to interpolate /// Coordinates in numDims-dimensional space where interpolation is requested - mutable stackArray1d< real64, numDims > m_coordinates; + mutable array1d< real64 > m_coordinates; }; } /* namespace geos */ diff --git a/src/coreComponents/functions/PythonFunction.cpp b/src/coreComponents/functions/PythonFunction.cpp deleted file mode 100644 index bcc82b1bb2b..00000000000 --- a/src/coreComponents/functions/PythonFunction.cpp +++ /dev/null @@ -1,131 +0,0 @@ -/* - * ------------------------------------------------------------------------------------------------------------ - * SPDX-License-Identifier: LGPL-2.1-only - * - * Copyright (c) 2016-2024 Lawrence Livermore National Security LLC - * Copyright (c) 2018-2024 Total, S.A - * Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University - * Copyright (c) 2023-2024 Chevron - * Copyright (c) 2019- GEOS/GEOSX Contributors - * All rights reserved - * - * See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. - * ------------------------------------------------------------------------------------------------------------ - */ - -/** - * @file PythonFunction.cpp - */ - -#include "PythonFunction.hpp" - -namespace geos -{ - -template< typename INDEX_T > -PythonFunction::PythonFunction(const string & name, - Group * const parent ): - dataRepository::Group( name, parent ), - py_evaluate_func(nullptr), - py_derivative_func(nullptr) -{ - // Initialize Python if needed (ensure Python interpreter is initialized) - if (!Py_IsInitialized()) - Py_Initialize(); -} - -template< typename INDEX_T > -PythonFunction::~PythonFunction() -{ - // Decrement reference count for the evaluation function if set - if (py_evaluate_func) - Py_XDECREF(py_evaluate_func); - - // Decrement reference count for the derivative function if set (optional) - if (py_derivative_func) - Py_XDECREF(py_derivative_func); -} - -template< typename INDEX_T > -void -PythonFunction::setEvaluateFunction(PyObject* pyFunc, PyObject* pyDerivativeFunc) -{ - // Set the evaluation function (required) - if (PyCallable_Check(pyFunc)) - { - Py_XINCREF(pyFunc); // Increment reference count for the new function - Py_XDECREF(py_evaluate_func); // Decrement reference count of the old function - py_evaluate_func = pyFunc; // Assign the new function - } - else - { - GEOS_THROW( GEOS_FMT( "{}: Provided Python function is not callable.", - getName()), InputError ); - } - - // Set the derivative function (optional) - if (pyDerivativeFunc) - { - if (PyCallable_Check(pyDerivativeFunc)) - { - Py_XINCREF(pyDerivativeFunc); // Increment reference count for the new derivative function - Py_XDECREF(py_derivative_func); // Decrement reference count of the old derivative function - py_derivative_func = pyDerivativeFunc; // Assign the new derivative function - } - else - { - GEOS_THROW( GEOS_FMT( "{}: Provided Python derivative function is not callable.", - getName()), InputError ); - } - } -} - -template< typename INDEX_T > -void -PythonFunction::setDimensions( integer numberOfDimesions, - integer numberOfOperators ) -{ - numDims = numberOfDimesions; - numOps = numberOfOperators; - numVerts = 1 << numDims; -} - -template< typename INDEX_T > -void -PythonFunction::setAxes( integer numberOfDimesions, - integer numberOfOperators, - real64_array axisMinimums, - real64_array axisMaximums, - integer_array axisPoints ) -{ - numDims = numberOfDimesions; - numOps = numberOfOperators; - numVerts = 1 << numDims; - - m_axisMinimums = axisMinimums; - m_axisMaximums = axisMaximums; - m_axisPoints = axisPoints; - - m_axisSteps.resize(numDims); - m_axisStepInvs.resize(numDims); - m_axisHypercubeMults.resize(numDims); - - for( integer dim = 0; dim < numDims; dim++ ) - { - m_axisSteps[dim] = (m_axisMaximums[dim] - m_axisMinimums[dim]) / (m_axisPoints[dim] - 1); - m_axisStepInvs[dim] = 1 / m_axisSteps[dim]; - } - - m_axisHypercubeMults[numDims - 1] = 1; - for( integer dim = numDims - 2; dim >= 0; --dim ) - { - m_axisHypercubeMults[dim] = m_axisHypercubeMults[dim + 1] * (m_axisPoints[dim + 1] - 1); - } -} - - -template class PythonFunction<__uint128_t>; -// REGISTER_CATALOG_ENTRY( dataRepository::Group, PythonFunction<__uint128_t>, string const &, dataRepository::Group * const ) - -} // end of namespace geos - diff --git a/src/coreComponents/functions/PythonFunction.hpp b/src/coreComponents/functions/PythonFunction.hpp index 0265c0cdafd..4e6582ae418 100644 --- a/src/coreComponents/functions/PythonFunction.hpp +++ b/src/coreComponents/functions/PythonFunction.hpp @@ -23,6 +23,7 @@ #include #include "common/DataTypes.hpp" #include "dataRepository/Group.hpp" +#include "LvArray/src/python/PyFunc.hpp" #if defined(GEOS_USE_PYGEOSX) #include "python/PyPythonFunctionType.hpp" @@ -48,6 +49,9 @@ namespace geos * @class PythonFunction * @brief A wrapper class to interface Python functions for use in C++ computations. * + * @tparam IN_ARRAY type of input array of coordinates + * @tparam OUT_ARRAY type of output array of values + * @tparam OUT_2D_ARRAY type of output array of derivatives * @tparam INDEX_T datatype used for indexing in multidimensional space */ template< typename INDEX_T = __uint128_t > @@ -66,22 +70,30 @@ class PythonFunction : public dataRepository::Group /// Datatype used for indexing typedef INDEX_T longIndex; + typedef LvArray::python::PythonFunction const &, array1d &> PyEvaluateFunction; + typedef LvArray::python::PythonFunction const &, array2d &> PyDerivativeFunction; + /// Python function reference to be called in evaluate - PyObject* py_evaluate_func = nullptr; + // PyObject* py_evaluate_func = nullptr; + mutable std::unique_ptr py_evaluate_func; /// Python function reference to be called for evaluation of derivatives - PyObject* py_derivative_func = nullptr; + // PyObject* py_derivative_func = nullptr; + mutable std::unique_ptr py_derivative_func; /** * @brief Construct a new wrapper for python function * @param[in] name the name of this object manager * @param[in] parent the parent Group */ - PythonFunction( const string & name, Group * const parent ); - /** - * @brief Desctructor of a wrapper of python function - */ - ~PythonFunction(); + PythonFunction( const string & name, Group * const parent ): + dataRepository::Group( name, parent ), + py_evaluate_func(nullptr), + py_derivative_func(nullptr) + { + if (!Py_IsInitialized()) + Py_Initialize(); + } /** * @brief The catalog name interface * @return name of the PythonFunction in the FunctionBase catalog @@ -93,7 +105,23 @@ class PythonFunction : public dataRepository::Group * @param[in] pyFunc pointer to the function * @param[in] pyDerivativeFunc pointer to the function evaluating derivatives */ - void setEvaluateFunction(PyObject* pyFunc, PyObject* pyDerivativeFunc = nullptr); + void setEvaluateFunction(PyObject* pyFunc, PyObject* pyDerivativeFunc = nullptr) + { + // Set the evaluation function (required) + if (PyCallable_Check(pyFunc)) + py_evaluate_func = std::make_unique(pyFunc); + else + GEOS_THROW( GEOS_FMT( "{}: Provided Python function is not callable.", getName()), InputError ); + + // Set the derivative function (optional) + if (pyDerivativeFunc) + { + if (PyCallable_Check(pyDerivativeFunc)) + py_derivative_func = std::make_unique(pyDerivativeFunc); + else + GEOS_THROW( GEOS_FMT( "{}: Provided Python derivative function is not callable.", getName()), InputError ); + } + } /** * @brief Set dimensions of input and output mapping spaces * @@ -101,7 +129,12 @@ class PythonFunction : public dataRepository::Group * @param[in] numberOfOperators dimension of output operators */ void setDimensions( integer numberOfDimesions, - integer numberOfOperators ); + integer numberOfOperators ) + { + numDims = numberOfDimesions; + numOps = numberOfOperators; + numVerts = 1 << numDims; + } /** * @brief Set the properties of parametrization * @@ -115,177 +148,73 @@ class PythonFunction : public dataRepository::Group integer numberOfOperators, real64_array axisMinimums, real64_array axisMaximums, - integer_array axisPoints ); + integer_array axisPoints ) + { + numDims = numberOfDimesions; + numOps = numberOfOperators; + numVerts = 1 << numDims; + + m_axisMinimums = axisMinimums; + m_axisMaximums = axisMaximums; + m_axisPoints = axisPoints; + + m_axisSteps.resize(numDims); + m_axisStepInvs.resize(numDims); + m_axisHypercubeMults.resize(numDims); + + for( integer dim = 0; dim < numDims; dim++ ) + { + m_axisSteps[dim] = (m_axisMaximums[dim] - m_axisMinimums[dim]) / (m_axisPoints[dim] - 1); + m_axisStepInvs[dim] = 1 / m_axisSteps[dim]; + } + + m_axisHypercubeMults[numDims - 1] = 1; + for( integer dim = numDims - 2; dim >= 0; --dim ) + { + m_axisHypercubeMults[dim] = m_axisHypercubeMults[dim + 1] * (m_axisPoints[dim + 1] - 1); + } + } /** * @brief interpolate all operators values at a given point * - * @tparam IN_ARRAY type of input array of coordinates - * @tparam OUT_ARRAY type of output array of values * @param[in] state function arguments * @param[out] values function values */ - template< typename IN_ARRAY, typename OUT_ARRAY > GEOS_HOST_DEVICE inline void - evaluate( IN_ARRAY const & state, - OUT_ARRAY && values ) const + evaluate( array1d const & state, + array1d & values ) const { - if (py_evaluate_func && PyCallable_Check(py_evaluate_func)) - { - // Prepare Python arguments (state and values as lists) - PyObject* py_state = PyList_New(numDims); - PyObject* py_values = PyList_New(numOps); - - for (integer i = 0; i < numDims; ++i) - PyList_SetItem(py_state, i, PyFloat_FromDouble(state[i])); - - for (integer i = 0; i < numOps; ++i) - PyList_SetItem(py_values, i, PyFloat_FromDouble(values[i])); - - // Pack arguments into a tuple - PyObject* args = PyTuple_New(2); - PyTuple_SetItem(args, 0, py_state); - PyTuple_SetItem(args, 1, py_values); - - // Call the Python function - PyObject* result = PyObject_CallObject(py_evaluate_func, args); - - if (result == nullptr) - { - PyErr_Print(); // Print Python error if any - throw std::runtime_error("Python function call failed."); - } - else - { - // Update values with results from Python function - for (integer i = 0; i < numOps; ++i) - values[i] = PyFloat_AsDouble(PyList_GetItem(py_values, i)); - - Py_DECREF(result); // Decrement reference count of result - } - - // Clean up references - Py_DECREF(args); - } + if (py_evaluate_func) + (*py_evaluate_func)(state, values); else - { - throw std::runtime_error("No valid Python function set or the function is not callable."); - } + GEOS_THROW( GEOS_FMT( "{}: Evaluation function not set.", getName()), InputError ); } /** * @brief interpolate all operators values at a given point * - * @tparam IN_ARRAY type of input array of coordinates - * @tparam OUT_ARRAY type of output array of values - * @tparam OUT_2D_ARRAY type of output array of derivatives * @param[in] state function arguments * @param[out] values function values * @param[out] derivatives derivatives of function values w.r.t. arguments */ - template< typename IN_ARRAY, typename OUT_ARRAY, typename OUT_2D_ARRAY > GEOS_HOST_DEVICE inline void - evaluate(IN_ARRAY const & state, - OUT_ARRAY && values, - OUT_2D_ARRAY && derivatives) const + evaluate( array1d const & state, + array1d & values, + array2d & derivatives) const { - // Values - if (py_evaluate_func && PyCallable_Check(py_evaluate_func)) - { - // Prepare Python arguments (state, values, and derivatives as lists) - PyObject* py_state = PyList_New(numDims); - PyObject* py_values = PyList_New(numOps); - - // Populate Python lists with initial values for state - for (integer i = 0; i < numDims; ++i) - PyList_SetItem(py_state, i, PyFloat_FromDouble(state[i])); - - for (integer i = 0; i < numOps; ++i) - PyList_SetItem(py_values, i, PyFloat_FromDouble(values[i])); - - // Pack arguments into a tuple - PyObject* args = PyTuple_New(2); - PyTuple_SetItem(args, 0, py_state); - PyTuple_SetItem(args, 1, py_values); - - // Call the Python function - PyObject* result = PyObject_CallObject(py_evaluate_func, args); - - if (result == nullptr) - { - PyErr_Print(); // Print Python error if any - throw std::runtime_error("Python function call failed."); - } - else - { - // Update values with results from Python function - for (integer i = 0; i < numOps; ++i) - values[i] = PyFloat_AsDouble(PyList_GetItem(py_values, i)); - - Py_DECREF(result); // Decrement reference count of result - } - - // Clean up references - Py_DECREF(args); - } + if (py_evaluate_func) + (*py_evaluate_func)(state, values); else - { - throw std::runtime_error("No valid Python function set or the function is not callable."); - } - - // Derivatives - if (py_derivative_func && PyCallable_Check(py_derivative_func)) - { - // Prepare Python arguments (state and derivatives as lists) - PyObject* py_state = PyList_New(numDims); - PyObject* py_derivatives = PyList_New(numOps); + GEOS_THROW( GEOS_FMT( "{}: Evaluation function not set.", getName()), InputError ); - for (integer i = 0; i < numDims; ++i) - PyList_SetItem(py_state, i, PyFloat_FromDouble(state[i])); - - for (integer i = 0; i < numOps; ++i) - { - PyObject* py_derivative = PyList_New(numDims); - for (integer j = 0; j < numDims; ++j) - { - PyList_SetItem(py_derivative, j, PyFloat_FromDouble(derivatives(i, j))); - } - PyList_SetItem(py_derivatives, i, py_derivative); - } - - // Pack arguments into a tuple - PyObject* args = PyTuple_New(2); // Only two arguments for derivatives - PyTuple_SetItem(args, 0, py_state); - PyTuple_SetItem(args, 1, py_derivatives); - - // Call the Python derivative function - PyObject* result = PyObject_CallObject(py_derivative_func, args); - - if (result == nullptr) - { - PyErr_Print(); - throw std::runtime_error("Python derivative function call failed."); - } - else - { - // Update derivatives with results from Python function - for (integer i = 0; i < numOps; ++i) - { - PyObject* py_derivative = PyList_GetItem(py_derivatives, i); - for (integer j = 0; j < numDims; ++j) - { - derivatives(i, j) = PyFloat_AsDouble(PyList_GetItem(py_derivative, j)); - } - } - Py_DECREF(result); - } - - // Clean up references - Py_DECREF(args); - } + if (py_derivative_func) + (*py_derivative_func)(state, derivatives); + else + GEOS_THROW( GEOS_FMT( "{}: Derivative function not set.", getName()), InputError ); } /** * @brief Retrieves constant point data. diff --git a/src/coreComponents/functions/unitTests/testFunctions.cpp b/src/coreComponents/functions/unitTests/testFunctions.cpp index 285ec12fa16..b0452a42615 100644 --- a/src/coreComponents/functions/unitTests/testFunctions.cpp +++ b/src/coreComponents/functions/unitTests/testFunctions.cpp @@ -24,6 +24,7 @@ #include "functions/MultivariableTableFunction.hpp" #include "functions/MultilinearInterpolatorStaticKernels.hpp" #include "functions/MultilinearInterpolatorAdaptiveKernels.hpp" +#include "common/logger/Logger.hpp" //#include "mainInterface/GeosxState.hpp" #ifdef GEOS_USE_MATHPRESSO @@ -890,13 +891,17 @@ TEST( FunctionTests, MultivariableTableFromFile ) testMutivariableFunction< nDims, nOps >( table_h, testCoordinates, testExpectedValues, testExpectedDerivatives ); } +#if defined(GEOS_USE_PYGEOSX) + std::pair definePythonFunction() { const char* pythonCode = R"( import math +import pylvarray def python_evaluate(state, values): - x1, x2, x3, x4, x5, x6 = state + x1, x2, x3, x4, x5, x6 = state.to_numpy() + values = values.to_numpy() values[0] = (math.sin(x1) * math.cos(x2) * math.sin(x3) * math.cos(x4) * math.sin(x5) * math.cos(x6)) @@ -905,7 +910,8 @@ def python_evaluate(state, values): math.cos(x4) + math.sin(x5) + math.cos(x6)) def python_derivatives(state, derivatives): - x1, x2, x3, x4, x5, x6 = state + x1, x2, x3, x4, x5, x6 = state.to_numpy() + derivatives = derivatives.to_numpy() derivatives[0][0] = math.cos(x1) * math.cos(x2) * math.sin(x3) * math.cos(x4) * math.sin(x5) * math.cos(x6) derivatives[0][1] = -math.sin(x1) * math.sin(x2) * math.sin(x3) * math.cos(x4) * math.sin(x5) * math.cos(x6) @@ -934,7 +940,7 @@ def python_derivatives(state, derivatives): !PyCallable_Check(deriv_func)) { PyErr_Print(); - throw std::runtime_error("Failed to define Python function or derivatives."); + GEOS_THROW("Failed to define Python function or derivatives.", InputError); } return {func, deriv_func}; @@ -990,7 +996,7 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) constexpr integer numOps = 2; constexpr real64 lowerBound = -M_PI; constexpr real64 upperBound = M_PI; - constexpr integer numPts = 1000; + constexpr integer numPts = 100; constexpr integer numResolutions = 2; constexpr std::array numAxesPts = {128, 512}; array1d residuals ( 2 * numResolutions ); @@ -1036,7 +1042,36 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) arraySlice1d< real64, compflow::USD_OBL_VAL - 1 > const & ptValues = m_trueValues[ptIndex]; arraySlice2d< real64, compflow::USD_OBL_DER - 1 > const & ptDers = m_trueDerivatives[ptIndex]; - func.evaluate( &coordinatesView[ptIndex * numDims], ptValues, ptDers ); + // Create a temporary array1d for the current state + // Note: Ensure that this code runs on the host if array1d cannot be constructed on the device + array1d ptState (numDims); + for( integer d = 0; d < numDims; ++d ) + ptState[d] = coordinatesView[ ptIndex * numDims + d ]; + + // Create a temporary array1d for ptValues if needed + array1d ptValuesCopy (numOps); + for( integer op = 0; op < numOps; ++op ) + ptValuesCopy[op] = ptValues[op]; + + // Create a temporary array2d for ptDers if needed + array2d ptDersCopy (numOps, numDims); + for( integer op = 0; op < numOps; ++op ) + for( integer dim = 0; dim < numDims; ++dim ) + ptDersCopy[op][dim] = ptDers[op][dim]; + + // Call evaluate with the temporary arrays + func.evaluate( ptState, ptValuesCopy, ptDersCopy ); + + // Optionally, you can copy back the results from ptValuesCopy and ptDersCopy if evaluate modifies them + // For example: + for( integer op = 0; op < numOps; ++op ) + { + ptValues[op] = ptValuesCopy[op]; + for( integer dim = 0; dim < numDims; ++dim ) + { + ptDers[op][dim] = ptDersCopy[op][dim]; + } + } }); // Do multilinear interpolation @@ -1093,6 +1128,8 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) ASSERT_GT(convOrderDers, 0.6) << "derivatives convergence rate must be greater than 0.6"; } +#endif + // The `ENUM_STRING` implementation relies on consistency between the order of the `enum`, // and the order of the `string` array provided. Since this consistency is not enforced, it can be corrupted anytime. // This unit test aims at preventing from this implicit relationship to bring a bug. From c5c67f28ff1398ff4c31b177e09c547ae0b4ca74 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Fri, 18 Oct 2024 23:22:09 +0200 Subject: [PATCH 19/42] Recover adaptive interpolation test --- .../functions/unitTests/testFunctions.cpp | 81 ++++++------------- 1 file changed, 26 insertions(+), 55 deletions(-) diff --git a/src/coreComponents/functions/unitTests/testFunctions.cpp b/src/coreComponents/functions/unitTests/testFunctions.cpp index b0452a42615..77afca6a736 100644 --- a/src/coreComponents/functions/unitTests/testFunctions.cpp +++ b/src/coreComponents/functions/unitTests/testFunctions.cpp @@ -950,7 +950,7 @@ template< integer NUM_DIMS, integer NUM_OPS > void getMultilinearAdaptiveInterpolation( integer numAxisPts, real64 lowerBound, real64 upperBound, - array1d const & coordinates, + std::vector> const & coordinates, arrayView2d< real64, compflow::USD_OBL_VAL > const & values, arrayView3d< real64, compflow::USD_OBL_DER > const & derivatives ) { @@ -976,22 +976,25 @@ void getMultilinearAdaptiveInterpolation( integer numAxisPts, // Create interpolation kernel MultilinearInterpolatorAdaptiveKernel< NUM_DIMS, NUM_OPS > kernel( &func ); - arrayView1d< real64 const > const coordinatesView = coordinates.toViewConst(); - // Evaluation - const integer numPts = coordinates.size() / NUM_DIMS; + const integer numPts = coordinates.size(); forAll< geos::parallelDevicePolicy< > >( numPts, [=] GEOS_HOST_DEVICE ( localIndex const ptIndex ) { + arrayView1d< real64 const > const coordinatesView = coordinates[ptIndex].toViewConst(); arraySlice1d< real64, compflow::USD_OBL_VAL - 1 > const & ptValues = values[ptIndex]; arraySlice2d< real64, compflow::USD_OBL_DER - 1 > const & ptDers = derivatives[ptIndex]; - kernel.compute( &coordinatesView[ptIndex * NUM_DIMS], ptValues, ptDers ); + kernel.compute( coordinatesView, ptValues, ptDers ); }); } TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) { + // Test the convergence rate of multilinear adaptive interpolation + // Calculates exact values and derivatives defined by Python functions in random points + // Then interpolates using two resolutions and estimate convergence rate + constexpr integer numDims = 6; constexpr integer numOps = 2; constexpr real64 lowerBound = -M_PI; @@ -1002,27 +1005,25 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) array1d residuals ( 2 * numResolutions ); // Fill array of coordinates - array1d states ( numPts * numDims ); + std::vector< array1d > states ( numPts, array1d< real64 >( numDims ) ); std::default_random_engine generator; std::uniform_real_distribution< double > distribution( lowerBound, upperBound ); - for (integer i = 0; i < numPts * numDims; ++i) + for (integer i = 0; i < numPts; ++i) { - states[i] = distribution( generator ); + arrayView1d< real64 > const stateView = states[i].toView(); + for (integer j = 0; j < numDims; ++j) + stateView[j] = distribution( generator ); } // Initialize output arrays using array2dLayoutOBLOpVals = array2d< real64, compflow::LAYOUT_OBL_OPERATOR_VALUES >; using array3dLayoutOBLOpDers = array3d< real64, compflow::LAYOUT_OBL_OPERATOR_DERIVATIVES >; + array2dLayoutOBLOpVals evaluatedValues( numPts, numOps ); + array3dLayoutOBLOpDers evaluatedDerivatives ( numPts, numOps, numDims ); - array2dLayoutOBLOpVals trueValues( numPts, numOps ), - evaluatedValues( numPts, numOps ); - array3dLayoutOBLOpDers trueDerivatives( numPts, numOps, numDims ), - evaluatedDerivatives ( numPts, numOps, numDims ); - - arrayView2d< real64, compflow::USD_OBL_VAL > const m_trueValues (trueValues); - arrayView3d< real64, compflow::USD_OBL_DER > const m_trueDerivatives (trueDerivatives); - arrayView2d< real64, compflow::USD_OBL_VAL > const m_evaluatedValues (evaluatedValues); - arrayView3d< real64, compflow::USD_OBL_DER > const m_evaluatedDerivatives (evaluatedDerivatives); + // Other types for exact values due to restriction on type of arguments of Python function + std::vector> trueValues(numPts, array1d< real64 >(numOps)); + std::vector> trueDerivatives(numPts, array2d< real64 >(numOps, numDims)); // Create interface to Python functions for evaluation of exact values FunctionManager * functionManager = &FunctionManager::getInstance(); @@ -1035,46 +1036,15 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) Py_Initialize(); // Do exact evaluations - arrayView1d< real64 const > const coordinatesView = states.toViewConst(); forAll< geos::parallelDevicePolicy< > >( numPts, [&] GEOS_HOST_DEVICE ( localIndex const ptIndex ) { - arraySlice1d< real64, compflow::USD_OBL_VAL - 1 > const & ptValues = m_trueValues[ptIndex]; - arraySlice2d< real64, compflow::USD_OBL_DER - 1 > const & ptDers = m_trueDerivatives[ptIndex]; - - // Create a temporary array1d for the current state - // Note: Ensure that this code runs on the host if array1d cannot be constructed on the device - array1d ptState (numDims); - for( integer d = 0; d < numDims; ++d ) - ptState[d] = coordinatesView[ ptIndex * numDims + d ]; - - // Create a temporary array1d for ptValues if needed - array1d ptValuesCopy (numOps); - for( integer op = 0; op < numOps; ++op ) - ptValuesCopy[op] = ptValues[op]; - - // Create a temporary array2d for ptDers if needed - array2d ptDersCopy (numOps, numDims); - for( integer op = 0; op < numOps; ++op ) - for( integer dim = 0; dim < numDims; ++dim ) - ptDersCopy[op][dim] = ptDers[op][dim]; - - // Call evaluate with the temporary arrays - func.evaluate( ptState, ptValuesCopy, ptDersCopy ); - - // Optionally, you can copy back the results from ptValuesCopy and ptDersCopy if evaluate modifies them - // For example: - for( integer op = 0; op < numOps; ++op ) - { - ptValues[op] = ptValuesCopy[op]; - for( integer dim = 0; dim < numDims; ++dim ) - { - ptDers[op][dim] = ptDersCopy[op][dim]; - } - } + func.evaluate( states[ptIndex], trueValues[ptIndex], trueDerivatives[ptIndex] ); }); // Do multilinear interpolation + arrayView2d< real64, compflow::USD_OBL_VAL > const m_evaluatedValues (evaluatedValues); + arrayView3d< real64, compflow::USD_OBL_DER > const m_evaluatedDerivatives (evaluatedDerivatives); for (integer i = 0; i < numResolutions; ++i) { getMultilinearAdaptiveInterpolation( numAxesPts[i], @@ -1087,8 +1057,8 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) residuals[2 * i] = residuals[2 * i + 1] = 0.0; for (integer ptIndex = 0; ptIndex < numPts; ++ptIndex) { - arraySlice1d< real64, compflow::USD_OBL_VAL - 1 > const & ptTrueValues = m_trueValues[ptIndex]; - arraySlice2d< real64, compflow::USD_OBL_DER - 1 > const & ptTrueDers = m_trueDerivatives[ptIndex]; + arrayView1d< real64 > const ptTrueValues = trueValues[ptIndex].toView(); + arrayView2d< real64 > const ptTrueDers = trueDerivatives[ptIndex].toView(); arraySlice1d< real64, compflow::USD_OBL_VAL - 1 > const & ptEvalValues = m_evaluatedValues[ptIndex]; arraySlice2d< real64, compflow::USD_OBL_DER - 1 > const & ptEvalDers = m_evaluatedDerivatives[ptIndex]; @@ -1116,6 +1086,7 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) Py_Finalize(); + // Calculate convergence rate const real64 dLogDx = log((upperBound - lowerBound) / numAxesPts[numResolutions - 1]) - log((upperBound - lowerBound) / numAxesPts[numResolutions - 2]); const real64 convOrderVals = (log(residuals[2 * (numResolutions - 1)]) - @@ -1124,8 +1095,8 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) log(residuals[2 * (numResolutions - 2) + 1])) / dLogDx; // printf("Covergence order: values %f, \t derivatives %f \n", convOrderVals, convOrderDers); - ASSERT_GT(convOrderVals, 1.6) << "interpolation convergence rate must be greater than 1.6"; - ASSERT_GT(convOrderDers, 0.6) << "derivatives convergence rate must be greater than 0.6"; + ASSERT_GT(convOrderVals, 1.8) << "interpolation convergence rate must be greater than 1.8"; + ASSERT_GT(convOrderDers, 0.8) << "derivatives convergence rate must be greater than 0.8"; } #endif From 28bfa6ae70319f72c1630cd56095cfc11df4d80f Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Mon, 21 Oct 2024 13:53:17 +0200 Subject: [PATCH 20/42] Suppress unused parameter error --- .../functions/MultilinearInterpolatorBaseKernels.hpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp index f2cdf5baa94..a78b89afd49 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp @@ -347,6 +347,7 @@ class MultilinearInterpolatorBaseKernel real64 const * getHypercubeData( longIndex const hypercubeIndex ) const { + (void)hypercubeIndex; // Suppress unused parameter warning return nullptr; } /** From 023ef9642a00eed6d120c0b8039a3495db7fa006 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Mon, 21 Oct 2024 16:33:18 +0200 Subject: [PATCH 21/42] Move Python interfaces to GEOS, merge obl example into a single script --- .../{main.py => 2ph3c_square_obl.py} | 45 +++++++++++++++++- .../2ph3c_square/darts_model.py | 47 ------------------- .../pygeosx}/utilities/input/GeosxArgs.py | 0 .../pygeosx}/utilities/input/Xml.py | 0 .../pygeosx}/utilities/input/__init__.py | 0 .../pygeosx}/utilities/mesh/InternalMesh.py | 0 .../utilities/mesh/VtkFieldSpecifications.py | 0 .../pygeosx}/utilities/mesh/VtkMesh.py | 0 .../pygeosx}/utilities/mesh/__init__.py | 0 .../pygeosx}/utilities/model/__init__ .py | 0 .../utilities/model/utils/VtkModel.py | 0 .../utilities/model/utils/vtkUtils.py | 0 .../utilities/solvers/AcousticSolver.py | 0 .../utilities/solvers/ElasticSolver.py | 0 .../utilities/solvers/GeomechanicsSolver.py | 0 .../utilities/solvers/ReservoirSolver.py | 0 .../pygeosx}/utilities/solvers/Solver.py | 0 .../pygeosx}/utilities/solvers/WaveSolver.py | 0 .../pygeosx}/utilities/solvers/__init__.py | 0 .../utilities/solvers/utils/solverutils.py | 0 20 files changed, 44 insertions(+), 48 deletions(-) rename inputFiles/compositionalMultiphaseFlow/2ph3c_square/{main.py => 2ph3c_square_obl.py} (59%) delete mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/darts_model.py rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/input/GeosxArgs.py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/input/Xml.py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/input/__init__.py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/mesh/InternalMesh.py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/mesh/VtkFieldSpecifications.py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/mesh/VtkMesh.py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/mesh/__init__.py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/model/__init__ .py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/model/utils/VtkModel.py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/model/utils/vtkUtils.py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/solvers/AcousticSolver.py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/solvers/ElasticSolver.py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/solvers/GeomechanicsSolver.py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/solvers/ReservoirSolver.py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/solvers/Solver.py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/solvers/WaveSolver.py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/solvers/__init__.py (100%) rename {inputFiles/compositionalMultiphaseFlow/2ph3c_square => scripts/pygeosx}/utilities/solvers/utils/solverutils.py (100%) diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/main.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/2ph3c_square_obl.py similarity index 59% rename from inputFiles/compositionalMultiphaseFlow/2ph3c_square/main.py rename to inputFiles/compositionalMultiphaseFlow/2ph3c_square/2ph3c_square_obl.py index d7d5430701c..1f79bd0e228 100644 --- a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/main.py +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/2ph3c_square_obl.py @@ -11,13 +11,56 @@ # # See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. # ------------------------------------------------------------------------------------------------------------ +import sys, os +sys.path.append(os.path.join(os.path.dirname(__file__), '..', '..', '..', 'scripts', 'pygeosx')) import numpy as np from mpi4py import MPI from utilities.input import XML from utilities.solvers import ReservoirSolver -from darts_model import Model + +from darts.models.darts_model import DartsModel +from darts.physics.super.physics import Compositional +from darts.physics.super.property_container import PropertyContainer +from darts.physics.properties.flash import ConstantK +from darts.physics.properties.basic import ConstFunc, PhaseRelPerm +from darts.physics.properties.density import DensityBasic + +class Model(DartsModel): + def __init__(self, n_points=50): + # Call base class constructor + super().__init__() + self.n_obl_points = n_points + self.set_physics() + + def set_physics(self): + """Physical properties""" + self.zero = 1e-8 + # Create property containers: + components = ['CO2', 'C1', 'H2O'] + phases = ['gas', 'oil'] + thermal = 0 + Mw = [44.01, 16.04, 18.015] + + property_container = PropertyContainer(phases_name=phases, components_name=components, + Mw=Mw, min_z=self.zero / 10, temperature=1.) + + """ properties correlations """ + property_container.flash_ev = ConstantK(len(components), [4, 2, 1e-1], self.zero) + property_container.density_ev = dict([('gas', DensityBasic(compr=1e-3, dens0=200)), + ('oil', DensityBasic(compr=1e-5, dens0=600))]) + property_container.viscosity_ev = dict([('gas', ConstFunc(0.05)), + ('oil', ConstFunc(0.5))]) + property_container.rel_perm_ev = dict([('gas', PhaseRelPerm("gas")), + ('oil', PhaseRelPerm("oil"))]) + + """ Activate physics """ + self.physics = Compositional(components, phases, self.timer, + n_points=self.n_obl_points, min_p=1, max_p=300, min_z=self.zero/10, max_z=1-self.zero/10) + self.physics.add_property_region(property_container) + self.engine = self.physics.init_physics(platform='cpu') + return def run_darts_model(xml_name: str, darts_model=None): comm = MPI.COMM_WORLD diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/darts_model.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/darts_model.py deleted file mode 100644 index 25190b596a9..00000000000 --- a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/darts_model.py +++ /dev/null @@ -1,47 +0,0 @@ -from darts.models.cicd_model import CICDModel -from darts.physics.super.physics import Compositional -from darts.physics.super.property_container import PropertyContainer -from darts.physics.properties.flash import ConstantK -from darts.physics.properties.basic import ConstFunc, PhaseRelPerm -from darts.physics.properties.density import DensityBasic - -class Model(CICDModel): - def __init__(self, n_points=50): - # Call base class constructor - super().__init__() - self.n_obl_points = n_points - - self.set_physics() - - self.initial_values = {self.physics.vars[0]: 50, - self.physics.vars[1]: 0.1, - self.physics.vars[2]: 0.2 - } - - def set_physics(self): - """Physical properties""" - self.zero = 1e-8 - # Create property containers: - components = ['CO2', 'C1', 'H2O'] - phases = ['gas', 'oil'] - thermal = 0 - Mw = [44.01, 16.04, 18.015] - - property_container = PropertyContainer(phases_name=phases, components_name=components, - Mw=Mw, min_z=self.zero / 10, temperature=1.) - - """ properties correlations """ - property_container.flash_ev = ConstantK(len(components), [4, 2, 1e-1], self.zero) - property_container.density_ev = dict([('gas', DensityBasic(compr=1e-3, dens0=200)), - ('oil', DensityBasic(compr=1e-5, dens0=600))]) - property_container.viscosity_ev = dict([('gas', ConstFunc(0.05)), - ('oil', ConstFunc(0.5))]) - property_container.rel_perm_ev = dict([('gas', PhaseRelPerm("gas")), - ('oil', PhaseRelPerm("oil"))]) - - """ Activate physics """ - self.physics = Compositional(components, phases, self.timer, - n_points=self.n_obl_points, min_p=1, max_p=300, min_z=self.zero/10, max_z=1-self.zero/10) - self.physics.add_property_region(property_container) - self.engine = self.physics.init_physics(platform='cpu') - return diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/GeosxArgs.py b/scripts/pygeosx/utilities/input/GeosxArgs.py similarity index 100% rename from inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/GeosxArgs.py rename to scripts/pygeosx/utilities/input/GeosxArgs.py diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/Xml.py b/scripts/pygeosx/utilities/input/Xml.py similarity index 100% rename from inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/Xml.py rename to scripts/pygeosx/utilities/input/Xml.py diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/__init__.py b/scripts/pygeosx/utilities/input/__init__.py similarity index 100% rename from inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/input/__init__.py rename to scripts/pygeosx/utilities/input/__init__.py diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/InternalMesh.py b/scripts/pygeosx/utilities/mesh/InternalMesh.py similarity index 100% rename from inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/InternalMesh.py rename to scripts/pygeosx/utilities/mesh/InternalMesh.py diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/VtkFieldSpecifications.py b/scripts/pygeosx/utilities/mesh/VtkFieldSpecifications.py similarity index 100% rename from inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/VtkFieldSpecifications.py rename to scripts/pygeosx/utilities/mesh/VtkFieldSpecifications.py diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/mesh/VtkMesh.py b/scripts/pygeosx/utilities/mesh/VtkMesh.py similarity index 100% rename from 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index 100% rename from inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/Solver.py rename to scripts/pygeosx/utilities/solvers/Solver.py diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/WaveSolver.py b/scripts/pygeosx/utilities/solvers/WaveSolver.py similarity index 100% rename from inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/WaveSolver.py rename to scripts/pygeosx/utilities/solvers/WaveSolver.py diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/__init__.py b/scripts/pygeosx/utilities/solvers/__init__.py similarity index 100% rename from inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/__init__.py rename to scripts/pygeosx/utilities/solvers/__init__.py diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/utils/solverutils.py b/scripts/pygeosx/utilities/solvers/utils/solverutils.py similarity index 100% rename from inputFiles/compositionalMultiphaseFlow/2ph3c_square/utilities/solvers/utils/solverutils.py rename to scripts/pygeosx/utilities/solvers/utils/solverutils.py From b5d89312d62ddc08b6bdc756398ff3f77ebd8c00 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Mon, 21 Oct 2024 16:34:11 +0200 Subject: [PATCH 22/42] Update LvArray commit --- src/coreComponents/LvArray | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/coreComponents/LvArray b/src/coreComponents/LvArray index 355e8d987fb..519d79c0297 160000 --- a/src/coreComponents/LvArray +++ b/src/coreComponents/LvArray @@ -1 +1 @@ -Subproject commit 355e8d987fbf15c9ac07442bda28bc52a8e80480 +Subproject commit 519d79c029701f3e4820a960ef156109e6253ed0 From 583e6b68ac7dabc6ee5e15da3fd5dd163794c044 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Thu, 24 Oct 2024 10:40:04 +0200 Subject: [PATCH 23/42] Uncrustify formatting --- src/coreComponents/LvArray | 2 +- .../constitutive/fluid/OBLFluid.cpp | 92 +++++------ .../constitutive/fluid/OBLFluid.hpp | 16 +- .../constitutive/fluid/OBLFluidKernels.hpp | 52 ++++--- .../functions/FunctionManager.cpp | 14 +- .../functions/FunctionManager.hpp | 2 +- ...MultilinearInterpolatorAdaptiveKernels.hpp | 112 +++++++------- .../MultilinearInterpolatorBaseKernels.hpp | 70 ++++----- .../MultilinearInterpolatorStaticKernels.hpp | 50 +++--- .../functions/PythonFunction.hpp | 144 +++++++++--------- .../functions/python/PyPythonFunction.cpp | 56 +++---- .../functions/unitTests/testFunctions.cpp | 141 ++++++++--------- .../ReactiveCompositionalMultiphaseOBL.cpp | 28 +--- .../ReactiveCompositionalMultiphaseOBL.hpp | 3 - ...ctiveCompositionalMultiphaseOBLKernels.hpp | 4 +- 15 files changed, 389 insertions(+), 397 deletions(-) diff --git a/src/coreComponents/LvArray b/src/coreComponents/LvArray index 519d79c0297..3498a2c236c 160000 --- a/src/coreComponents/LvArray +++ b/src/coreComponents/LvArray @@ -1 +1 @@ -Subproject commit 519d79c029701f3e4820a960ef156109e6253ed0 +Subproject commit 3498a2c236ce23adcb36e3c75a9612a7be0e27eb diff --git a/src/coreComponents/constitutive/fluid/OBLFluid.cpp b/src/coreComponents/constitutive/fluid/OBLFluid.cpp index e6f37c77187..f18fb2a0602 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluid.cpp +++ b/src/coreComponents/constitutive/fluid/OBLFluid.cpp @@ -29,10 +29,10 @@ using namespace dataRepository; namespace constitutive { -MultivariableTableFunction const * +MultivariableTableFunction const * makeOBLOperatorsTable( string const & OBLOperatorsTableFile, - string const & OBLFluidName, - FunctionManager & functionManager ) + string const & OBLFluidName, + FunctionManager & functionManager ) { string const tableName = OBLFluidName + "OBL_table"; if( functionManager.hasGroup< MultivariableTableFunction >( tableName ) ) @@ -47,38 +47,38 @@ makeOBLOperatorsTable( string const & OBLOperatorsTableFile, } } -template -PythonFunction * -makePythonFunction(string const & OBLFluidName, FunctionManager & functionManager) +template< typename INDEX_T = __uint128_t > +PythonFunction< INDEX_T > * +makePythonFunction( string const & OBLFluidName, FunctionManager & functionManager ) { string const pythonFunctionName = OBLFluidName + "PythonFunction"; - if (functionManager.hasGroup>(pythonFunctionName)) + if( functionManager.hasGroup< PythonFunction< INDEX_T > >( pythonFunctionName )) { - return functionManager.getGroupPointer>(pythonFunctionName); + return functionManager.getGroupPointer< PythonFunction< INDEX_T > >( pythonFunctionName ); } else { - PythonFunction * function = dynamicCast *>(functionManager.createChild("PythonFunction", pythonFunctionName)); + PythonFunction< INDEX_T > * function = dynamicCast< PythonFunction< INDEX_T > * >( functionManager.createChild( "PythonFunction", pythonFunctionName )); return function; } } -OBLFluid::OBLFluid( string const & name, Group * const parent ) - : ConstitutiveBase( name, parent ), - m_OBLOperatorsTable( nullptr ), - m_pythonFunction( nullptr ) +OBLFluid::OBLFluid( string const & name, Group * const parent ) + : ConstitutiveBase( name, parent ), + m_OBLOperatorsTable( nullptr ), + m_pythonFunction( nullptr ) { this->registerWrapper( viewKeyStruct::interpolatorModeString(), &m_interpolatorModeString ). - setInputFlag( InputFlags::REQUIRED ). - setDescription( "OBL interpolator mode: static or adaptive" ); + setInputFlag( InputFlags::REQUIRED ). + setDescription( "OBL interpolator mode: static or adaptive" ); this->registerWrapper( viewKeyStruct::interpolatorTypeString(), &m_interpolatorTypeString ). - setInputFlag( InputFlags::OPTIONAL ). - setDescription( "OBL interpolator type: multilinear or linear" ); + setInputFlag( InputFlags::OPTIONAL ). + setDescription( "OBL interpolator type: multilinear or linear" ); this->registerWrapper( viewKeyStruct::oblOperatorsTableFileString(), &m_OBLOperatorsTableFile ). - setInputFlag( InputFlags::OPTIONAL ). - setDescription( "File containing OBL operator values for static mode interpolation" ); + setInputFlag( InputFlags::OPTIONAL ). + setDescription( "File containing OBL operator values for static mode interpolation" ); } void OBLFluid::postInputInitialization() @@ -86,54 +86,54 @@ void OBLFluid::postInputInitialization() ConstitutiveBase::postInputInitialization(); // set interpolator mode - GEOS_THROW_IF( m_interpolatorModeString.empty() || - (m_interpolatorModeString != "static" && - m_interpolatorModeString != "adaptive"), - GEOS_FMT( "{}: Invalid interpolator mode: {}", - getFullName(), - m_interpolatorModeString), - InputError ); - - if (m_interpolatorModeString == "static") + GEOS_THROW_IF( m_interpolatorModeString.empty() || + (m_interpolatorModeString != "static" && + m_interpolatorModeString != "adaptive"), + GEOS_FMT( "{}: Invalid interpolator mode: {}", + getFullName(), + m_interpolatorModeString ), + InputError ); + + if( m_interpolatorModeString == "static" ) m_interpolatorMode = OBLInterpolatorMode::Static; - else if (m_interpolatorModeString == "adaptive") + else if( m_interpolatorModeString == "adaptive" ) m_interpolatorMode = OBLInterpolatorMode::Adaptive; // set interpolator type - /*GEOS_WARNING_IF( m_interpolatorTypeString.empty() || - (m_interpolatorTypeString != "multilinear" && + /*GEOS_WARNING_IF( m_interpolatorTypeString.empty() || + (m_interpolatorTypeString != "multilinear" && m_interpolatorTypeString != "linear"), GEOS_FMT( "{}: Invalid interpolator type, using multilinear interpolator", getFullName() ) );*/ GEOS_WARNING_IF( m_interpolatorTypeString == "linear", - GEOS_FMT( "{}: Linear interpolator type is not supported yet, using multilinear interpolator", - getFullName()) ); + GEOS_FMT( "{}: Linear interpolator type is not supported yet, using multilinear interpolator", + getFullName()) ); - if (!m_interpolatorTypeString.empty()) + if( !m_interpolatorTypeString.empty()) { - if (m_interpolatorTypeString == "multilinear") + if( m_interpolatorTypeString == "multilinear" ) m_interpolatorType = OBLInterpolatorType::Multilinear; - else if (m_interpolatorTypeString == "linear") + else if( m_interpolatorTypeString == "linear" ) m_interpolatorType = OBLInterpolatorType::Multilinear; - else + else m_interpolatorType = OBLInterpolatorType::Multilinear; } else - m_interpolatorType = OBLInterpolatorType::Multilinear; + m_interpolatorType = OBLInterpolatorType::Multilinear; // set table file GEOS_THROW_IF( m_OBLOperatorsTableFile.empty() && m_interpolatorMode == OBLInterpolatorMode::Static, - GEOS_FMT( "{}: Invalid operator table file", - getFullName() ), - InputError ); + GEOS_FMT( "{}: Invalid operator table file", + getFullName() ), + InputError ); + - - if (m_interpolatorMode == OBLInterpolatorMode::Static) + if( m_interpolatorMode == OBLInterpolatorMode::Static ) m_OBLOperatorsTable = makeOBLOperatorsTable( m_OBLOperatorsTableFile, getName(), FunctionManager::getInstance()); - else if (m_interpolatorMode == OBLInterpolatorMode::Adaptive) - m_pythonFunction = makePythonFunction( getName(), FunctionManager::getInstance()); + else if( m_interpolatorMode == OBLInterpolatorMode::Adaptive ) + m_pythonFunction = makePythonFunction< longIndex >( getName(), FunctionManager::getInstance()); // raise intialization flag m_isInitialized = true; @@ -143,4 +143,4 @@ REGISTER_CATALOG_ENTRY( ConstitutiveBase, OBLFluid, string const &, Group * cons } // namespace constitutive -} // namespace geos \ No newline at end of file +} // namespace geos diff --git a/src/coreComponents/constitutive/fluid/OBLFluid.hpp b/src/coreComponents/constitutive/fluid/OBLFluid.hpp index 20bcd7fd32e..42d7a29934b 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluid.hpp +++ b/src/coreComponents/constitutive/fluid/OBLFluid.hpp @@ -57,7 +57,7 @@ class OBLFluid : public ConstitutiveBase virtual string getCatalogName() const override { return catalogName(); } /** * @struct viewKeyStruct holds char strings and viewKeys for fast lookup - */ + */ struct viewKeyStruct : ConstitutiveBase::viewKeyStruct { // input @@ -69,7 +69,7 @@ class OBLFluid : public ConstitutiveBase * @brief getter to the pointer to OBL operators table * @return pointer to OBL operators table. */ - MultivariableTableFunction const& getTable() const + MultivariableTableFunction const & getTable() const { GEOS_ERROR_IF( m_OBLOperatorsTable == nullptr, "m_OBLOperatorsTable is not initialized" ); return *m_OBLOperatorsTable; @@ -78,8 +78,8 @@ class OBLFluid : public ConstitutiveBase * @brief getter to the Python-based evaluator * @return pointer to the Python-based evaluator. */ - template - PythonFunction * getPythonFunction() + template< typename INDEX_T = longIndex > + PythonFunction< INDEX_T > * getPythonFunction() { GEOS_ERROR_IF( m_pythonFunction == nullptr, "m_pythonFunction is not initialized" ); return m_pythonFunction; @@ -123,15 +123,15 @@ class OBLFluid : public ConstitutiveBase /// OBL operators table function tabulated vs all primary variables MultivariableTableFunction const * m_OBLOperatorsTable; - /// OBL operators with access to Python-base exact evaluator - PythonFunction * m_pythonFunction; + /// OBL operators with access to Python-base exact evaluator + PythonFunction< longIndex > * m_pythonFunction; /// Flag to check if contitutive is initialized or not bool m_isInitialized = false; /** * @copydoc dataRepository::Group::postInputInitialization() - */ + */ virtual void postInputInitialization() override; }; @@ -140,4 +140,4 @@ class OBLFluid : public ConstitutiveBase } //namespace geos -#endif //GEOS_CONSTITUTIVE_FLUID_OBLFLUID_HPP_ \ No newline at end of file +#endif //GEOS_CONSTITUTIVE_FLUID_OBLFLUID_HPP_ diff --git a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp index 56dc08736e6..94855b6191b 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp +++ b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp @@ -258,20 +258,35 @@ class OBLOperatorsKernelFactory integer constexpr NUM_DIMS = ENABLE_ENERGY + NUM_COMPS; integer constexpr NUM_OPS = COMPUTE_NUM_OPS( NUM_PHASES, NUM_COMPS, ENABLE_ENERGY ); - if ( oblFluid->getInterpolatorMode() == constitutive::OBLInterpolatorMode::Static ) + if( oblFluid->getInterpolatorMode() == constitutive::OBLInterpolatorMode::Static ) { - MultivariableTableFunction const& function = oblFluid->getTable(); - MultilinearInterpolatorStaticKernel< NUM_DIMS, NUM_OPS > const interpolationKernel( - function.getAxisMinimums(), - function.getAxisMaximums(), - function.getAxisPoints(), - function.getAxisSteps(), - function.getAxisStepInvs(), - function.getAxisHypercubeMults(), - function.getHypercubeData() - ); - - OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY > kernel( subRegion, &interpolationKernel); + MultivariableTableFunction const & function = oblFluid->getTable(); + + GEOS_THROW_IF_NE_MSG( NUM_DIMS, function.numDims(), + GEOS_FMT( "The number of degrees of freedom per cell used in the solver has a value of {}, " + "whereas it as a value of {} in the operator table (at {}).", + NUM_DIMS, function.numDims(), + function.getName() ), + InputError ); + + GEOS_THROW_IF_NE_MSG( NUM_OPS, function.numOps(), + GEOS_FMT( "The number of operators per cell used in the solver has a value of {}, " + "whereas it as a value of {} in the operator table (at {}).", + NUM_OPS, function.numOps(), + function.getName() ), + InputError ); + + MultilinearInterpolatorStaticKernel< NUM_DIMS, NUM_OPS > const interpolationKernel( + function.getAxisMinimums(), + function.getAxisMaximums(), + function.getAxisPoints(), + function.getAxisSteps(), + function.getAxisStepInvs(), + function.getAxisHypercubeMults(), + function.getHypercubeData() + ); + + OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY > kernel( subRegion, &interpolationKernel ); OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY >::template launch< POLICY >( subRegion.size(), kernel ); } else /* if ( oblFluid->getInterpolatorMode() == constitutive::OBLInterpolatorMode::Adaptive ) */ @@ -279,13 +294,13 @@ class OBLOperatorsKernelFactory // Check if Python function was assigned to wrapper auto pyFunctionPtr = oblFluid->getPythonFunction(); - GEOS_ERROR_IF( pyFunctionPtr->py_evaluate_func == nullptr, - GEOS_FMT( "{}: py_evaluate_func is not specified", - pyFunctionPtr->getName()) - ); + GEOS_ERROR_IF( pyFunctionPtr->py_evaluate_func == nullptr, + GEOS_FMT( "{}: py_evaluate_func is not specified", + pyFunctionPtr->getName()) + ); MultilinearInterpolatorAdaptiveKernel< NUM_DIMS, NUM_OPS > const interpolationKernel( pyFunctionPtr ); - OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY > kernel( subRegion, &interpolationKernel); + OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY > kernel( subRegion, &interpolationKernel ); OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY >::template launch< POLICY >( subRegion.size(), kernel ); } } ); @@ -298,4 +313,3 @@ class OBLOperatorsKernelFactory } // namespace geos #endif //GEOS_CONSTITUTIVE_FLUID_OBLFLUIDKERNELS_HPP_ - diff --git a/src/coreComponents/functions/FunctionManager.cpp b/src/coreComponents/functions/FunctionManager.cpp index 0c47243d6de..b59106a6942 100644 --- a/src/coreComponents/functions/FunctionManager.cpp +++ b/src/coreComponents/functions/FunctionManager.cpp @@ -55,18 +55,18 @@ Group * FunctionManager::createChild( string const & functionCatalogKey, string const & functionName ) { GEOS_LOG_RANK_0( " " << functionCatalogKey << ": " << functionName ); - - if (functionCatalogKey == "PythonFunction") + + if( functionCatalogKey == "PythonFunction" ) { // Create PythonFunction instance - std::unique_ptr> function = std::make_unique>(functionName, this); - return &this->registerGroup>(functionName, std::move(function)); + std::unique_ptr< PythonFunction< __uint128_t > > function = std::make_unique< PythonFunction< __uint128_t > >( functionName, this ); + return &this->registerGroup< PythonFunction< __uint128_t > >( functionName, std::move( function )); } else { // Create FunctionBase-derived instance - std::unique_ptr function = FunctionBase::CatalogInterface::factory(functionCatalogKey, functionName, this); - return &this->registerGroup(functionName, std::move(function)); + std::unique_ptr< FunctionBase > function = FunctionBase::CatalogInterface::factory( functionCatalogKey, functionName, this ); + return &this->registerGroup< FunctionBase >( functionName, std::move( function )); } } @@ -80,7 +80,7 @@ void FunctionManager::expandObjectCatalogs() } // Register an example of PythonFunction - createChild("PythonFunction", "PythonFunction"); + createChild( "PythonFunction", "PythonFunction" ); } } // end of namespace geos diff --git a/src/coreComponents/functions/FunctionManager.hpp b/src/coreComponents/functions/FunctionManager.hpp index a54b52a533e..9c5359fb622 100644 --- a/src/coreComponents/functions/FunctionManager.hpp +++ b/src/coreComponents/functions/FunctionManager.hpp @@ -61,7 +61,7 @@ class FunctionManager : public dataRepository::Group * @param functionName the name of the new FunctionManager object in the repository * @return the group child */ - virtual Group * createChild( string const & functionCatalogKey, string const & functionName) override; + virtual Group * createChild( string const & functionCatalogKey, string const & functionName ) override; /** * @brief This function is used to expand any catalogs in the data structure diff --git a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp index 5af5f85f9b6..f9a8322af0d 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp @@ -40,86 +40,86 @@ namespace geos * @tparam NUM_OPS number of interpolated functions (outputs) */ template< integer NUM_DIMS, integer NUM_OPS, typename INDEX_T = __uint128_t > -class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBaseKernel +class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T > { public: - using MultilinearInterpolatorBaseKernel::numDims; - using MultilinearInterpolatorBaseKernel::numOps; - using MultilinearInterpolatorBaseKernel::numVerts; - using MultilinearInterpolatorBaseKernel::m_axisMinimums; - using MultilinearInterpolatorBaseKernel::m_axisMaximums; - using MultilinearInterpolatorBaseKernel::m_axisPoints; - using MultilinearInterpolatorBaseKernel::m_axisSteps; - using MultilinearInterpolatorBaseKernel::m_axisStepInvs; - using MultilinearInterpolatorBaseKernel::m_axisHypercubeMults; - using MultilinearInterpolatorBaseKernel::m_axisPointMults; - using MultilinearInterpolatorBaseKernel::m_coordinates; - using typename MultilinearInterpolatorBaseKernel::longIndex; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::numDims; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::numOps; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::numVerts; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::m_axisMinimums; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::m_axisMaximums; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::m_axisPoints; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::m_axisSteps; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::m_axisStepInvs; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::m_axisHypercubeMults; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::m_axisPointMults; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::m_coordinates; + using typename MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::longIndex; /** * @brief Construct a new Multilinear Interpolator Adaptive Kernel object * @param[in] evalFunc evaluator of exact function values */ - MultilinearInterpolatorAdaptiveKernel( PythonFunction* evalFunc ): - MultilinearInterpolatorBaseKernel( evalFunc->getAxisMinimums(), - evalFunc->getAxisMaximums(), - evalFunc->getAxisPoints(), - evalFunc->getAxisSteps(), - evalFunc->getAxisStepInvs(), - evalFunc->getAxisHypercubeMults() ), - m_evalFunc(evalFunc) + MultilinearInterpolatorAdaptiveKernel( PythonFunction< longIndex > * evalFunc ): + MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS >( evalFunc->getAxisMinimums(), + evalFunc->getAxisMaximums(), + evalFunc->getAxisPoints(), + evalFunc->getAxisSteps(), + evalFunc->getAxisStepInvs(), + evalFunc->getAxisHypercubeMults() ), + m_evalFunc( evalFunc ) {}; protected: /** - * @brief Get values of operators at a given point - * Provide a reference to correct location in the adaptive point storage. + * @brief Get values of operators at a given point + * Provide a reference to correct location in the adaptive point storage. * If the point is not found, compute it first, and then return the reference. * - * @param[in] pointIndex index of point + * @param[in] pointIndex index of point * @return operator values at given point */ GEOS_HOST_DEVICE - array1d const & - getPointData(longIndex const pointIndex) const + array1d< real64 > const & + getPointData( longIndex const pointIndex ) const { auto & m_pointData = m_evalFunc->getPointData(); - auto item = m_pointData.find(pointIndex); - if (item == m_pointData.end()) + auto item = m_pointData.find( pointIndex ); + if( item == m_pointData.end()) { - array1d newPoint (numOps); - this->getPointCoordinates(pointIndex, m_coordinates); - m_evalFunc->evaluate(m_coordinates, newPoint); + array1d< real64 > newPoint ( numOps ); + this->getPointCoordinates( pointIndex, m_coordinates ); + m_evalFunc->evaluate( m_coordinates, newPoint ); m_pointData[pointIndex] = newPoint; - return m_pointData.at(pointIndex); + return m_pointData.at( pointIndex ); } else return item->second; } /** * @brief Get indexes of all vertices for given hypercube - * + * * @param[in] hypercubeIndex index of the hyporcube * @param[out] hypercubePoints indexes of all vertices of hypercube */ GEOS_HOST_DEVICE - inline - void - getHypercubePoints( longIndex const hypercubeIndex, - array1d& hypercubePoints ) const + inline + void + getHypercubePoints( longIndex const hypercubeIndex, + array1d< longIndex > & hypercubePoints ) const { longIndex axisIdx, remainderIdx = hypercubeIndex; integer pwr = numVerts; - for (integer i = 0; i < numVerts; ++i) + for( integer i = 0; i < numVerts; ++i ) hypercubePoints[i] = 0; - for (integer i = 0; i < numDims; ++i) + for( integer i = 0; i < numDims; ++i ) { axisIdx = remainderIdx / m_axisHypercubeMults[i]; remainderIdx = remainderIdx % m_axisHypercubeMults[i]; pwr /= 2; - for (integer j = 0; j < numVerts; ++j) + for( integer j = 0; j < numVerts; ++j ) { integer zeroOrOne = (j / pwr) % 2; hypercubePoints[j] += (axisIdx + zeroOrOne) * m_axisPointMults[i]; @@ -138,33 +138,33 @@ class MultilinearInterpolatorAdaptiveKernel : public MultilinearInterpolatorBase getHypercubeData( longIndex const hypercubeIndex ) const override { auto & m_hypercubeData = m_evalFunc->getHypercubeData(); - auto item = m_hypercubeData.find(hypercubeIndex); - if (item == m_hypercubeData.end()) + auto item = m_hypercubeData.find( hypercubeIndex ); + if( item == m_hypercubeData.end()) { - array1d points (numVerts); - array1d newHypercube (numVerts * numOps); + array1d< longIndex > points ( numVerts ); + array1d< real64 > newHypercube ( numVerts * numOps ); - this->getHypercubePoints(hypercubeIndex, points); + this->getHypercubePoints( hypercubeIndex, points ); - for (integer i = 0; i < numVerts; ++i) + for( integer i = 0; i < numVerts; ++i ) + { + // obtain point data and copy it to hypercube data + auto const & pData = this->getPointData( points[i] ); + for( integer op = 0; op < numOps; op++ ) { - // obtain point data and copy it to hypercube data - auto const & pData = this->getPointData(points[i]); - for (integer op = 0; op < numOps; op++) - { - newHypercube[i * numOps + op] = pData[op]; - } + newHypercube[i * numOps + op] = pData[op]; } - m_hypercubeData[hypercubeIndex] = newHypercube; - return m_hypercubeData[hypercubeIndex].data(); + } + m_hypercubeData[hypercubeIndex] = newHypercube; + return m_hypercubeData[hypercubeIndex].data(); } else - return item->second.data(); + return item->second.data(); } /** * @brief wrapper providing interface to Python function */ - PythonFunction* m_evalFunc; + PythonFunction< longIndex > * m_evalFunc; }; } /* namespace geos */ diff --git a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp index a78b89afd49..e8ea481c68e 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorBaseKernels.hpp @@ -31,9 +31,9 @@ namespace geos * * @tparam NUM_DIMS number of dimensions (inputs) * @tparam NUM_OPS number of interpolated functions (outputs) - * @tparam INDEX_T datatype used for indexing in multidimensional space + * @tparam INDEX_T datatype used for indexing in multidimensional space */ -template< integer NUM_DIMS, integer NUM_OPS, typename INDEX_T = __uint128_t> +template< integer NUM_DIMS, integer NUM_OPS, typename INDEX_T = __uint128_t > class MultilinearInterpolatorBaseKernel { public: @@ -60,26 +60,26 @@ class MultilinearInterpolatorBaseKernel * @param[in] axisStepInvs inversions of axis interval lengths (axes are discretized uniformly) * @param[in] axisHypercubeMults hypercube index mult factors for each axis */ - MultilinearInterpolatorBaseKernel(arrayView1d< real64 const > const & axisMinimums, - arrayView1d< real64 const > const & axisMaximums, - arrayView1d< integer const > const & axisPoints, - arrayView1d< real64 const > const & axisSteps, - arrayView1d< real64 const > const & axisStepInvs, - arrayView1d< longIndex const > const & axisHypercubeMults): - m_axisMinimums(axisMinimums), - m_axisMaximums(axisMaximums), - m_axisPoints(axisPoints), - m_axisSteps(axisSteps), - m_axisStepInvs(axisStepInvs), - m_axisHypercubeMults(axisHypercubeMults), - m_axisPointMults(numDims), - m_coordinates(numDims) + MultilinearInterpolatorBaseKernel( arrayView1d< real64 const > const & axisMinimums, + arrayView1d< real64 const > const & axisMaximums, + arrayView1d< integer const > const & axisPoints, + arrayView1d< real64 const > const & axisSteps, + arrayView1d< real64 const > const & axisStepInvs, + arrayView1d< longIndex const > const & axisHypercubeMults ): + m_axisMinimums( axisMinimums ), + m_axisMaximums( axisMaximums ), + m_axisPoints( axisPoints ), + m_axisSteps( axisSteps ), + m_axisStepInvs( axisStepInvs ), + m_axisHypercubeMults( axisHypercubeMults ), + m_axisPointMults( numDims ), + m_coordinates( numDims ) { // fill remaining properties m_axisPointMults[numDims - 1] = 1; - for (integer i = numDims - 2; i >= 0; --i) + for( integer i = numDims - 2; i >= 0; --i ) { - m_axisPointMults[i] = m_axisPointMults[i + 1] * m_axisPoints[i + 1]; + m_axisPointMults[i] = m_axisPointMults[i + 1] * m_axisPoints[i + 1]; } } @@ -154,7 +154,7 @@ class MultilinearInterpolatorBaseKernel real64 const * const hypercubeData, real64 const * const axisLows, real64 const * const axisStepInvs, - OUT_ARRAY && values ) const + OUT_ARRAY && values ) const { integer pwr = numVerts / 2; // distance between high and low values real64 workspace[numVerts][numOps]; @@ -265,7 +265,7 @@ class MultilinearInterpolatorBaseKernel } /** * @brief interpolate all operators at a given point - * + * * @tparam IN_ARRAY type of input array of coordinates * @tparam OUT_ARRAY type of output array of values * @param[in] coordinates point coordinates @@ -320,19 +320,19 @@ class MultilinearInterpolatorBaseKernel for( int i = 0; i < numDims; ++i ) { - integer const axisIndex = this->getAxisIntervalIndexLowMult(coordinates[i], - m_axisMinimums[i], m_axisMaximums[i], - m_axisSteps[i], m_axisStepInvs[i], m_axisPoints[i], - axisLows[i], axisMults[i] ); + integer const axisIndex = this->getAxisIntervalIndexLowMult( coordinates[i], + m_axisMinimums[i], m_axisMaximums[i], + m_axisSteps[i], m_axisStepInvs[i], m_axisPoints[i], + axisLows[i], axisMults[i] ); hypercubeIndex += axisIndex * m_axisHypercubeMults[i]; } - interpolatePointWithDerivatives( coordinates, - getHypercubeData( hypercubeIndex ), - &axisLows[0], &axisMults[0], - &m_axisStepInvs[0], - values, - derivatives ); + interpolatePointWithDerivatives( coordinates, + getHypercubeData( hypercubeIndex ), + &axisLows[0], &axisMults[0], + &m_axisStepInvs[0], + values, + derivatives ); } protected: /** @@ -347,7 +347,7 @@ class MultilinearInterpolatorBaseKernel real64 const * getHypercubeData( longIndex const hypercubeIndex ) const { - (void)hypercubeIndex; // Suppress unused parameter warning + (void)hypercubeIndex; // Suppress unused parameter warning return nullptr; } /** @@ -360,10 +360,10 @@ class MultilinearInterpolatorBaseKernel GEOS_HOST_DEVICE inline void - getPointCoordinates(longIndex pointIndex, array1d< real64 > & coordinates) const + getPointCoordinates( longIndex pointIndex, array1d< real64 > & coordinates ) const { longIndex axisIdx, remainderIdx = pointIndex; - for (integer i = 0; i < numDims; ++i) + for( integer i = 0; i < numDims; ++i ) { axisIdx = remainderIdx / m_axisPointMults[i]; remainderIdx = remainderIdx % m_axisPointMults[i]; @@ -394,8 +394,8 @@ class MultilinearInterpolatorBaseKernel /// Array [numDims] of hypercube index mult factors for each axis arrayView1d< longIndex const > const m_axisHypercubeMults; - /// Array [numDims] of point index mult factors for each axis - array1d< longIndex > const m_axisPointMults; + /// Array [numDims] of point index mult factors for each axis + array1d< longIndex > const m_axisPointMults; // inputs: where to interpolate diff --git a/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp b/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp index 2c1ed5eaf12..4fc8adde901 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp +++ b/src/coreComponents/functions/MultilinearInterpolatorStaticKernels.hpp @@ -32,22 +32,22 @@ namespace geos * * @tparam NUM_DIMS number of dimensions (inputs) * @tparam NUM_OPS number of interpolated functions (outputs) - * @tparam INDEX_T datatype used for indexing in multidimensional space + * @tparam INDEX_T datatype used for indexing in multidimensional space */ template< integer NUM_DIMS, integer NUM_OPS, typename INDEX_T = __uint128_t > -class MultilinearInterpolatorStaticKernel : public MultilinearInterpolatorBaseKernel +class MultilinearInterpolatorStaticKernel : public MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T > { public: - using MultilinearInterpolatorBaseKernel::numDims; - using MultilinearInterpolatorBaseKernel::numOps; - using MultilinearInterpolatorBaseKernel::numVerts; - using MultilinearInterpolatorBaseKernel::m_axisMinimums; - using MultilinearInterpolatorBaseKernel::m_axisMaximums; - using MultilinearInterpolatorBaseKernel::m_axisPoints; - using MultilinearInterpolatorBaseKernel::m_axisSteps; - using MultilinearInterpolatorBaseKernel::m_axisStepInvs; - using MultilinearInterpolatorBaseKernel::m_axisHypercubeMults; - using typename MultilinearInterpolatorBaseKernel::longIndex; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::numDims; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::numOps; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::numVerts; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::m_axisMinimums; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::m_axisMaximums; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::m_axisPoints; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::m_axisSteps; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::m_axisStepInvs; + using MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::m_axisHypercubeMults; + using typename MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS, INDEX_T >::longIndex; /** * @brief Construct a new Multilinear Interpolator Static Kernel object @@ -60,19 +60,19 @@ class MultilinearInterpolatorStaticKernel : public MultilinearInterpolatorBaseKe * @param[in] axisHypercubeMults hypercube index mult factors for each axis * @param[in] hypercubeData table data stored per hypercube */ - MultilinearInterpolatorStaticKernel(arrayView1d< real64 const > const & axisMinimums, - arrayView1d< real64 const > const & axisMaximums, - arrayView1d< integer const > const & axisPoints, - arrayView1d< real64 const > const & axisSteps, - arrayView1d< real64 const > const & axisStepInvs, - arrayView1d< longIndex const > const & axisHypercubeMults, - arrayView1d< real64 const > const & hypercubeData ): - MultilinearInterpolatorBaseKernel( axisMinimums, - axisMaximums, - axisPoints, - axisSteps, - axisStepInvs, - axisHypercubeMults), + MultilinearInterpolatorStaticKernel( arrayView1d< real64 const > const & axisMinimums, + arrayView1d< real64 const > const & axisMaximums, + arrayView1d< integer const > const & axisPoints, + arrayView1d< real64 const > const & axisSteps, + arrayView1d< real64 const > const & axisStepInvs, + arrayView1d< longIndex const > const & axisHypercubeMults, + arrayView1d< real64 const > const & hypercubeData ): + MultilinearInterpolatorBaseKernel< NUM_DIMS, NUM_OPS >( axisMinimums, + axisMaximums, + axisPoints, + axisSteps, + axisStepInvs, + axisHypercubeMults ), m_hypercubeData ( hypercubeData ) {}; protected: diff --git a/src/coreComponents/functions/PythonFunction.hpp b/src/coreComponents/functions/PythonFunction.hpp index 4e6582ae418..aeda84e640b 100644 --- a/src/coreComponents/functions/PythonFunction.hpp +++ b/src/coreComponents/functions/PythonFunction.hpp @@ -31,16 +31,16 @@ namespace std { - template <> - struct hash<__uint128_t> +template<> +struct hash< __uint128_t > +{ + size_t operator()( const __uint128_t & x ) const noexcept { - size_t operator()(const __uint128_t& x) const noexcept - { - size_t h1 = std::hash{}(static_cast(x)); - size_t h2 = std::hash{}(static_cast(x >> 64)); - return h1 ^ (h2 * 0x9e3779b97f4a7c15 + 0x7f4a7c15); // Use a large prime multiplier and a random offset - } - }; + size_t h1 = std::hash< uint64_t >{} (static_cast< uint64_t >(x)); + size_t h2 = std::hash< uint64_t >{} (static_cast< uint64_t >(x >> 64)); + return h1 ^ (h2 * 0x9e3779b97f4a7c15 + 0x7f4a7c15); // Use a large prime multiplier and a random offset + } +}; }; namespace geos @@ -52,7 +52,7 @@ namespace geos * @tparam IN_ARRAY type of input array of coordinates * @tparam OUT_ARRAY type of output array of values * @tparam OUT_2D_ARRAY type of output array of derivatives - * @tparam INDEX_T datatype used for indexing in multidimensional space + * @tparam INDEX_T datatype used for indexing in multidimensional space */ template< typename INDEX_T = __uint128_t > class PythonFunction : public dataRepository::Group @@ -70,16 +70,16 @@ class PythonFunction : public dataRepository::Group /// Datatype used for indexing typedef INDEX_T longIndex; - typedef LvArray::python::PythonFunction const &, array1d &> PyEvaluateFunction; - typedef LvArray::python::PythonFunction const &, array2d &> PyDerivativeFunction; + typedef LvArray::python::PythonFunction< array1d< real64 > const &, array1d< real64 > & > PyEvaluateFunction; + typedef LvArray::python::PythonFunction< array1d< real64 > const &, array2d< real64 > & > PyDerivativeFunction; /// Python function reference to be called in evaluate // PyObject* py_evaluate_func = nullptr; - mutable std::unique_ptr py_evaluate_func; + mutable std::unique_ptr< PyEvaluateFunction > py_evaluate_func; /// Python function reference to be called for evaluation of derivatives // PyObject* py_derivative_func = nullptr; - mutable std::unique_ptr py_derivative_func; + mutable std::unique_ptr< PyDerivativeFunction > py_derivative_func; /** * @brief Construct a new wrapper for python function @@ -87,11 +87,11 @@ class PythonFunction : public dataRepository::Group * @param[in] parent the parent Group */ PythonFunction( const string & name, Group * const parent ): - dataRepository::Group( name, parent ), - py_evaluate_func(nullptr), - py_derivative_func(nullptr) + dataRepository::Group( name, parent ), + py_evaluate_func( nullptr ), + py_derivative_func( nullptr ) { - if (!Py_IsInitialized()) + if( !Py_IsInitialized()) Py_Initialize(); } /** @@ -101,30 +101,30 @@ class PythonFunction : public dataRepository::Group static string catalogName() { return "PythonFunction"; } /** * @brief Set Python functions for values and (optionally) for their derivatives - * + * * @param[in] pyFunc pointer to the function * @param[in] pyDerivativeFunc pointer to the function evaluating derivatives */ - void setEvaluateFunction(PyObject* pyFunc, PyObject* pyDerivativeFunc = nullptr) + void setEvaluateFunction( PyObject * pyFunc, PyObject * pyDerivativeFunc = nullptr ) { // Set the evaluation function (required) - if (PyCallable_Check(pyFunc)) - py_evaluate_func = std::make_unique(pyFunc); - else + if( PyCallable_Check( pyFunc )) + py_evaluate_func = std::make_unique< PyEvaluateFunction >( pyFunc ); + else GEOS_THROW( GEOS_FMT( "{}: Provided Python function is not callable.", getName()), InputError ); // Set the derivative function (optional) - if (pyDerivativeFunc) + if( pyDerivativeFunc ) { - if (PyCallable_Check(pyDerivativeFunc)) - py_derivative_func = std::make_unique(pyDerivativeFunc); - else + if( PyCallable_Check( pyDerivativeFunc )) + py_derivative_func = std::make_unique< PyDerivativeFunction >( pyDerivativeFunc ); + else GEOS_THROW( GEOS_FMT( "{}: Provided Python derivative function is not callable.", getName()), InputError ); } } /** * @brief Set dimensions of input and output mapping spaces - * + * * @param[in] numberOfDimesions dimension of input states * @param[in] numberOfOperators dimension of output operators */ @@ -137,7 +137,7 @@ class PythonFunction : public dataRepository::Group } /** * @brief Set the properties of parametrization - * + * * @param[in] numberOfDimesions dimension of input states * @param[in] numberOfOperators dimension of output operators * @param[in] axisMinimums array with state axes' minimums @@ -158,9 +158,9 @@ class PythonFunction : public dataRepository::Group m_axisMaximums = axisMaximums; m_axisPoints = axisPoints; - m_axisSteps.resize(numDims); - m_axisStepInvs.resize(numDims); - m_axisHypercubeMults.resize(numDims); + m_axisSteps.resize( numDims ); + m_axisStepInvs.resize( numDims ); + m_axisHypercubeMults.resize( numDims ); for( integer dim = 0; dim < numDims; dim++ ) { @@ -176,44 +176,44 @@ class PythonFunction : public dataRepository::Group } /** * @brief interpolate all operators values at a given point - * + * * @param[in] state function arguments * @param[out] values function values */ - GEOS_HOST_DEVICE - inline - void - evaluate( array1d const & state, - array1d & values ) const + GEOS_HOST_DEVICE + inline + void + evaluate( array1d< real64 > const & state, + array1d< real64 > & values ) const { - if (py_evaluate_func) - (*py_evaluate_func)(state, values); + if( py_evaluate_func ) + (*py_evaluate_func)( state, values ); else GEOS_THROW( GEOS_FMT( "{}: Evaluation function not set.", getName()), InputError ); } /** * @brief interpolate all operators values at a given point - * + * * @param[in] state function arguments * @param[out] values function values * @param[out] derivatives derivatives of function values w.r.t. arguments */ - GEOS_HOST_DEVICE - inline - void - evaluate( array1d const & state, - array1d & values, - array2d & derivatives) const + GEOS_HOST_DEVICE + inline + void + evaluate( array1d< real64 > const & state, + array1d< real64 > & values, + array2d< real64 > & derivatives ) const { - if (py_evaluate_func) - (*py_evaluate_func)(state, values); + if( py_evaluate_func ) + (*py_evaluate_func)( state, values ); else GEOS_THROW( GEOS_FMT( "{}: Evaluation function not set.", getName()), InputError ); - if (py_derivative_func) - (*py_derivative_func)(state, derivatives); - else + if( py_derivative_func ) + (*py_derivative_func)( state, derivatives ); + else GEOS_THROW( GEOS_FMT( "{}: Derivative function not set.", getName()), InputError ); } /** @@ -223,16 +223,16 @@ class PythonFunction : public dataRepository::Group */ GEOS_HOST_DEVICE inline - unordered_map> const & + unordered_map< longIndex, array1d< real64 > > const & getPointData() const { return m_pointData; } /** * @brief Retrieves modifiable point data. * @return unordered_map>& * A reference to the point data mapping, which can be modified by the caller. */ - GEOS_HOST_DEVICE + GEOS_HOST_DEVICE inline - unordered_map> & + unordered_map< longIndex, array1d< real64 > > & getPointData() { return m_pointData; } /** * @brief Retrieves constant hypercube data. @@ -241,7 +241,7 @@ class PythonFunction : public dataRepository::Group */ GEOS_HOST_DEVICE inline - unordered_map> const & + unordered_map< longIndex, array1d< real64 > > const & getHypercubeData() const { return m_hypercubeData; } /** * @brief Retrieves modifiable hypercube data. @@ -250,9 +250,9 @@ class PythonFunction : public dataRepository::Group */ GEOS_HOST_DEVICE inline - unordered_map> & + unordered_map< longIndex, array1d< real64 > > & getHypercubeData() { return m_hypercubeData; } - /** + /** * @brief Get the axes minimums * @return a reference to an array of axes minimums */ @@ -295,42 +295,42 @@ class PythonFunction : public dataRepository::Group #endif private: /// Array [numDims] of axis minimum values - array1d m_axisMinimums; + array1d< real64 > m_axisMinimums; /// Array [numDims] of axis maximum values - array1d m_axisMaximums; + array1d< real64 > m_axisMaximums; /// Array [numDims] of axis discretization points numbers - array1d m_axisPoints; + array1d< integer > m_axisPoints; /// Array [numDims] of axis interval lengths (axes are discretized uniformly) - array1d m_axisSteps; + array1d< real64 > m_axisSteps; /// Array [numDims] of inversions of axis interval lengths (axes are discretized uniformly) - array1d m_axisStepInvs; + array1d< real64 > m_axisStepInvs; /// Array [numDims] of hypercube index mult factors for each axis - array1d<__uint128_t> m_axisHypercubeMults; + array1d< __uint128_t > m_axisHypercubeMults; /** * @brief adaptive point storage: the values of operators at requested supporting points - * Storage is grown dynamically in the process of simulation. + * Storage is grown dynamically in the process of simulation. * Only supporting points that are required for interpolation are computed and added */ - unordered_map> m_pointData; + unordered_map< longIndex, array1d< real64 > > m_pointData; /** * @brief adaptive hypercube storage: the values of operators at every vertex of reqested hypercubes * Storage is grown dynamically in the process of simulation * Only hypercubes that are required for interpolation are computed and added - * - * In fact it is an excess storage used to reduce memory accesses during interpolation. + * + * In fact it is an excess storage used to reduce memory accesses during interpolation. * Here all values of all vertexes of requested hypercube are stored consecutevely and are accessed via a single index * Usage of point_data for interpolation directly would require N_VERTS memory accesses (>1000 accesses for 10-dimensional space) - * * - */ - unordered_map> m_hypercubeData; + * * + */ + unordered_map< longIndex, array1d< real64 > > m_hypercubeData; }; } /* namespace geos */ -#endif /* GEOS_FUNCTIONS_PYTHONFUNCTION_HPP_ */ \ No newline at end of file +#endif /* GEOS_FUNCTIONS_PYTHONFUNCTION_HPP_ */ diff --git a/src/coreComponents/functions/python/PyPythonFunction.cpp b/src/coreComponents/functions/python/PyPythonFunction.cpp index 8e84c4b0670..d5c45155bfc 100644 --- a/src/coreComponents/functions/python/PyPythonFunction.cpp +++ b/src/coreComponents/functions/python/PyPythonFunction.cpp @@ -68,7 +68,7 @@ static PyObject * PyPythonFunction_new( PyTypeObject *type, PyObject *args, PyOb */ static PyObject * PyPythonFunction_repr( PyObject * const obj ) noexcept { - PyPythonFunction const * const pyPythonFunc = reinterpret_cast( obj ); + PyPythonFunction const * const pyPythonFunc = reinterpret_cast< PyPythonFunction * >( obj ); if( pyPythonFunc == nullptr ) { return nullptr; @@ -85,16 +85,16 @@ static PyObject * PyPythonFunction_repr( PyObject * const obj ) noexcept /** * @brief Expose the setAxes function to Python */ -static PyObject* PyPythonFunction_setAxes(PyPythonFunction* self, PyObject* args) +static PyObject * PyPythonFunction_setAxes( PyPythonFunction * self, PyObject * args ) { VERIFY_NON_NULL_SELF( self ); VERIFY_INITIALIZED( self ); - PythonFunction<>* func = self->group; + PythonFunction<> * func = self->group; - if (func == nullptr) + if( func == nullptr ) { - PyErr_SetString(PyExc_RuntimeError, "Not a valid PythonFunction instance."); + PyErr_SetString( PyExc_RuntimeError, "Not a valid PythonFunction instance." ); return nullptr; } @@ -102,32 +102,32 @@ static PyObject* PyPythonFunction_setAxes(PyPythonFunction* self, PyObject* args integer numDims, numOps; PyObject *axisMinList, *axisMaxList, *axisPointsList; - if (!PyArg_ParseTuple(args, "iiOOO", &numDims, &numOps, &axisMinList, &axisMaxList, &axisPointsList)) + if( !PyArg_ParseTuple( args, "iiOOO", &numDims, &numOps, &axisMinList, &axisMaxList, &axisPointsList )) { return nullptr; } // Check list lengths - if (PyList_Size(axisMinList) != numDims || PyList_Size(axisMaxList) != numDims || PyList_Size(axisPointsList) != numDims) + if( PyList_Size( axisMinList ) != numDims || PyList_Size( axisMaxList ) != numDims || PyList_Size( axisPointsList ) != numDims ) { - PyErr_SetString(PyExc_ValueError, "List lengths do not match numDims."); + PyErr_SetString( PyExc_ValueError, "List lengths do not match numDims." ); return nullptr; } // Convert Python lists to internal array representations - real64_array axisMinimums(numDims); - real64_array axisMaximums(numDims); - integer_array axisPoints(numDims); + real64_array axisMinimums( numDims ); + real64_array axisMaximums( numDims ); + integer_array axisPoints( numDims ); - for (integer i = 0; i < numDims; ++i) + for( integer i = 0; i < numDims; ++i ) { - axisMinimums[i] = PyFloat_AsDouble(PyList_GetItem(axisMinList, i)); - axisMaximums[i] = PyFloat_AsDouble(PyList_GetItem(axisMaxList, i)); - axisPoints[i] = PyLong_AsLong(PyList_GetItem(axisPointsList, i)); + axisMinimums[i] = PyFloat_AsDouble( PyList_GetItem( axisMinList, i )); + axisMaximums[i] = PyFloat_AsDouble( PyList_GetItem( axisMaxList, i )); + axisPoints[i] = PyLong_AsLong( PyList_GetItem( axisPointsList, i )); } // Call the C++ function to set axes - func->setAxes(numDims, numOps, axisMinimums, axisMaximums, axisPoints); + func->setAxes( numDims, numOps, axisMinimums, axisMaximums, axisPoints ); Py_RETURN_NONE; } @@ -135,35 +135,35 @@ static PyObject* PyPythonFunction_setAxes(PyPythonFunction* self, PyObject* args /** * @brief Expose the setEvaluateFunction function to Python */ -static PyObject* PyPythonFunction_setEvaluateFunction(PyPythonFunction* self, PyObject* args) +static PyObject * PyPythonFunction_setEvaluateFunction( PyPythonFunction * self, PyObject * args ) { VERIFY_NON_NULL_SELF( self ); VERIFY_INITIALIZED( self ); - PythonFunction<>* func = self->group; + PythonFunction<> * func = self->group; - if (func == nullptr) + if( func == nullptr ) { - PyErr_SetString(PyExc_RuntimeError, "Not a valid PythonFunction instance."); + PyErr_SetString( PyExc_RuntimeError, "Not a valid PythonFunction instance." ); return nullptr; } - PyObject* pyFuncObj; + PyObject * pyFuncObj; - if (!PyArg_ParseTuple(args, "O", &pyFuncObj)) + if( !PyArg_ParseTuple( args, "O", &pyFuncObj )) { return nullptr; } // Ensure pyFuncObj is callable - if (!PyCallable_Check(pyFuncObj)) + if( !PyCallable_Check( pyFuncObj )) { - PyErr_SetString(PyExc_TypeError, "Argument must be callable."); + PyErr_SetString( PyExc_TypeError, "Argument must be callable." ); return nullptr; } // Call the C++ function to set the evaluate function - func->setEvaluateFunction(pyFuncObj); + func->setEvaluateFunction( pyFuncObj ); Py_RETURN_NONE; } @@ -181,14 +181,14 @@ static PyMethodDef PyPythonFunction_methods[] = { BEGIN_ALLOW_DESIGNATED_INITIALIZERS static PyTypeObject PyPythonFunctionType = { - PyVarObject_HEAD_INIT(nullptr, 0) - .tp_name = "pygeosx.PythonFunction", + PyVarObject_HEAD_INIT( nullptr, 0 ) + .tp_name = "pygeosx.PythonFunction", .tp_basicsize = sizeof(PyPythonFunction), .tp_repr = PyPythonFunction_repr, .tp_flags = Py_TPFLAGS_DEFAULT | Py_TPFLAGS_BASETYPE, .tp_doc = PyPythonFunction::docString, .tp_methods = PyPythonFunction_methods, - .tp_base = getPyGroupType(), + .tp_base = getPyGroupType(), .tp_new = PyPythonFunction_new, }; diff --git a/src/coreComponents/functions/unitTests/testFunctions.cpp b/src/coreComponents/functions/unitTests/testFunctions.cpp index 77afca6a736..236cdc7e1da 100644 --- a/src/coreComponents/functions/unitTests/testFunctions.cpp +++ b/src/coreComponents/functions/unitTests/testFunctions.cpp @@ -648,13 +648,13 @@ void testMutivariableFunction( MultivariableTableFunction & function, MultilinearInterpolatorStaticKernel< NUM_DIMS, NUM_OPS > kernel( function.getAxisMinimums(), - function.getAxisMaximums(), - function.getAxisPoints(), - function.getAxisSteps(), - function.getAxisStepInvs(), - function.getAxisHypercubeMults(), - function.getHypercubeData() - ); + function.getAxisMaximums(), + function.getAxisPoints(), + function.getAxisSteps(), + function.getAxisStepInvs(), + function.getAxisHypercubeMults(), + function.getHypercubeData() + ); // Test values evaluation first forAll< geos::parallelDevicePolicy< > >( numElems, [=] GEOS_HOST_DEVICE @@ -893,9 +893,10 @@ TEST( FunctionTests, MultivariableTableFromFile ) #if defined(GEOS_USE_PYGEOSX) -std::pair definePythonFunction() +std::pair< PyObject *, PyObject * > definePythonFunction() { - const char* pythonCode = R"( + const char * pythonCode = + R"( import math import pylvarray @@ -927,30 +928,30 @@ def python_derivatives(state, derivatives): derivatives[1][4] = math.cos(x5) derivatives[1][5] = -math.sin(x6) )"; - - PyRun_SimpleString(pythonCode); - PyObject* mainModule = PyImport_AddModule("__main__"); - PyObject* func = PyObject_GetAttrString(mainModule, "python_evaluate"); - PyObject* deriv_func = PyObject_GetAttrString(mainModule, "python_derivatives"); + PyRun_SimpleString( pythonCode ); - if (func == nullptr || - deriv_func == nullptr || - !PyCallable_Check(func) || - !PyCallable_Check(deriv_func)) - { - PyErr_Print(); - GEOS_THROW("Failed to define Python function or derivatives.", InputError); - } - - return {func, deriv_func}; + PyObject * mainModule = PyImport_AddModule( "__main__" ); + PyObject * func = PyObject_GetAttrString( mainModule, "python_evaluate" ); + PyObject * deriv_func = PyObject_GetAttrString( mainModule, "python_derivatives" ); + + if( func == nullptr || + deriv_func == nullptr || + !PyCallable_Check( func ) || + !PyCallable_Check( deriv_func )) + { + PyErr_Print(); + GEOS_THROW( "Failed to define Python function or derivatives.", InputError ); + } + + return {func, deriv_func}; } template< integer NUM_DIMS, integer NUM_OPS > void getMultilinearAdaptiveInterpolation( integer numAxisPts, - real64 lowerBound, + real64 lowerBound, real64 upperBound, - std::vector> const & coordinates, + std::vector< array1d< real64 > > const & coordinates, arrayView2d< real64, compflow::USD_OBL_VAL > const & values, arrayView3d< real64, compflow::USD_OBL_DER > const & derivatives ) { @@ -967,33 +968,33 @@ void getMultilinearAdaptiveInterpolation( integer numAxisPts, // Create interface to Python functions FunctionManager * functionManager = &FunctionManager::getInstance(); - string const pythonFunctionName = "Evaluator_" + std::to_string(numAxisPts); + string const pythonFunctionName = "Evaluator_" + std::to_string( numAxisPts ); PythonFunction<> & func = dynamicCast< PythonFunction<> & >( *functionManager->createChild( "PythonFunction", pythonFunctionName ) ); auto [pyFunc, pyDerivFunc] = definePythonFunction(); - func.setEvaluateFunction(pyFunc, pyDerivFunc); - func.setAxes(NUM_DIMS, NUM_OPS, axesMinimums, axesMaximums, axesPoints); + func.setEvaluateFunction( pyFunc, pyDerivFunc ); + func.setAxes( NUM_DIMS, NUM_OPS, axesMinimums, axesMaximums, axesPoints ); // Create interpolation kernel MultilinearInterpolatorAdaptiveKernel< NUM_DIMS, NUM_OPS > kernel( &func ); // Evaluation const integer numPts = coordinates.size(); - forAll< geos::parallelDevicePolicy< > >( numPts, - [=] GEOS_HOST_DEVICE ( localIndex const ptIndex ) + forAll< geos::parallelDevicePolicy< > >( numPts, + [=] GEOS_HOST_DEVICE ( localIndex const ptIndex ) { arrayView1d< real64 const > const coordinatesView = coordinates[ptIndex].toViewConst(); arraySlice1d< real64, compflow::USD_OBL_VAL - 1 > const & ptValues = values[ptIndex]; arraySlice2d< real64, compflow::USD_OBL_DER - 1 > const & ptDers = derivatives[ptIndex]; kernel.compute( coordinatesView, ptValues, ptDers ); - }); + } ); } TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) { // Test the convergence rate of multilinear adaptive interpolation // Calculates exact values and derivatives defined by Python functions in random points - // Then interpolates using two resolutions and estimate convergence rate + // Then interpolates using two resolutions and estimate convergence rate constexpr integer numDims = 6; constexpr integer numOps = 2; @@ -1001,17 +1002,17 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) constexpr real64 upperBound = M_PI; constexpr integer numPts = 100; constexpr integer numResolutions = 2; - constexpr std::array numAxesPts = {128, 512}; - array1d residuals ( 2 * numResolutions ); + constexpr std::array< integer, numResolutions > numAxesPts = {128, 512}; + array1d< real64 > residuals ( 2 * numResolutions ); // Fill array of coordinates - std::vector< array1d > states ( numPts, array1d< real64 >( numDims ) ); + std::vector< array1d< real64 > > states ( numPts, array1d< real64 >( numDims ) ); std::default_random_engine generator; std::uniform_real_distribution< double > distribution( lowerBound, upperBound ); - for (integer i = 0; i < numPts; ++i) + for( integer i = 0; i < numPts; ++i ) { arrayView1d< real64 > const stateView = states[i].toView(); - for (integer j = 0; j < numDims; ++j) + for( integer j = 0; j < numDims; ++j ) stateView[j] = distribution( generator ); } @@ -1022,40 +1023,40 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) array3dLayoutOBLOpDers evaluatedDerivatives ( numPts, numOps, numDims ); // Other types for exact values due to restriction on type of arguments of Python function - std::vector> trueValues(numPts, array1d< real64 >(numOps)); - std::vector> trueDerivatives(numPts, array2d< real64 >(numOps, numDims)); + std::vector< array1d< real64 > > trueValues( numPts, array1d< real64 >( numOps )); + std::vector< array2d< real64 > > trueDerivatives( numPts, array2d< real64 >( numOps, numDims )); // Create interface to Python functions for evaluation of exact values FunctionManager * functionManager = &FunctionManager::getInstance(); PythonFunction<> & func = dynamicCast< PythonFunction<> & >( *functionManager->createChild( "PythonFunction", "ExactEvaluator" ) ); auto [pyFunc, pyDerivFunc] = definePythonFunction(); - func.setEvaluateFunction(pyFunc, pyDerivFunc); - func.setDimensions(numDims, numOps); + func.setEvaluateFunction( pyFunc, pyDerivFunc ); + func.setDimensions( numDims, numOps ); // Python section Py_Initialize(); // Do exact evaluations - forAll< geos::parallelDevicePolicy< > >( numPts, - [&] GEOS_HOST_DEVICE ( localIndex const ptIndex ) + forAll< geos::parallelDevicePolicy< > >( numPts, + [&] GEOS_HOST_DEVICE ( localIndex const ptIndex ) { func.evaluate( states[ptIndex], trueValues[ptIndex], trueDerivatives[ptIndex] ); - }); + } ); // Do multilinear interpolation - arrayView2d< real64, compflow::USD_OBL_VAL > const m_evaluatedValues (evaluatedValues); - arrayView3d< real64, compflow::USD_OBL_DER > const m_evaluatedDerivatives (evaluatedDerivatives); - for (integer i = 0; i < numResolutions; ++i) + arrayView2d< real64, compflow::USD_OBL_VAL > const m_evaluatedValues ( evaluatedValues ); + arrayView3d< real64, compflow::USD_OBL_DER > const m_evaluatedDerivatives ( evaluatedDerivatives ); + for( integer i = 0; i < numResolutions; ++i ) { - getMultilinearAdaptiveInterpolation( numAxesPts[i], - lowerBound, - upperBound, - states, - m_evaluatedValues, - m_evaluatedDerivatives ); + getMultilinearAdaptiveInterpolation< numDims, numOps >( numAxesPts[i], + lowerBound, + upperBound, + states, + m_evaluatedValues, + m_evaluatedDerivatives ); residuals[2 * i] = residuals[2 * i + 1] = 0.0; - for (integer ptIndex = 0; ptIndex < numPts; ++ptIndex) + for( integer ptIndex = 0; ptIndex < numPts; ++ptIndex ) { arrayView1d< real64 > const ptTrueValues = trueValues[ptIndex].toView(); arrayView2d< real64 > const ptTrueDers = trueDerivatives[ptIndex].toView(); @@ -1063,12 +1064,12 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) arraySlice1d< real64, compflow::USD_OBL_VAL - 1 > const & ptEvalValues = m_evaluatedValues[ptIndex]; arraySlice2d< real64, compflow::USD_OBL_DER - 1 > const & ptEvalDers = m_evaluatedDerivatives[ptIndex]; - for (integer opIndex = 0; opIndex < numOps; ++opIndex) + for( integer opIndex = 0; opIndex < numOps; ++opIndex ) { real64 diff = ptEvalValues[opIndex] - ptTrueValues[opIndex]; residuals[2 * i] += diff * diff; - for (integer axIndex = 0; axIndex < numDims; ++axIndex) + for( integer axIndex = 0; axIndex < numDims; ++axIndex ) { real64 d_diff = ptEvalDers[opIndex][axIndex] - ptTrueDers[opIndex][axIndex]; residuals[2 * i + 1] += d_diff * d_diff; @@ -1078,25 +1079,25 @@ TEST( FunctionTests, MultilinearInterpolatorAdaptiveKernels ) residuals[2 * i] /= numPts * numOps; residuals[2 * i + 1] /= numPts * numOps * numDims; - residuals[2 * i] = sqrt(residuals[2 * i]); - residuals[2 * i + 1] = sqrt(residuals[2 * i + 1]); + residuals[2 * i] = sqrt( residuals[2 * i] ); + residuals[2 * i + 1] = sqrt( residuals[2 * i + 1] ); // printf("Residuals with %d points per axes: %f \t %f \n", numAxesPts[i], residuals[2 * i], residuals[2 * i + 1]); - } + } Py_Finalize(); // Calculate convergence rate - const real64 dLogDx = log((upperBound - lowerBound) / numAxesPts[numResolutions - 1]) - - log((upperBound - lowerBound) / numAxesPts[numResolutions - 2]); - const real64 convOrderVals = (log(residuals[2 * (numResolutions - 1)]) - - log(residuals[2 * (numResolutions - 2)])) / dLogDx; - const real64 convOrderDers = (log(residuals[2 * (numResolutions - 1) + 1]) - - log(residuals[2 * (numResolutions - 2) + 1])) / dLogDx; - // printf("Covergence order: values %f, \t derivatives %f \n", convOrderVals, convOrderDers); - - ASSERT_GT(convOrderVals, 1.8) << "interpolation convergence rate must be greater than 1.8"; - ASSERT_GT(convOrderDers, 0.8) << "derivatives convergence rate must be greater than 0.8"; + const real64 dLogDx = log((upperBound - lowerBound) / numAxesPts[numResolutions - 1] ) - + log((upperBound - lowerBound) / numAxesPts[numResolutions - 2] ); + const real64 convOrderVals = (log( residuals[2 * (numResolutions - 1)] ) - + log( residuals[2 * (numResolutions - 2)] )) / dLogDx; + const real64 convOrderDers = (log( residuals[2 * (numResolutions - 1) + 1] ) - + log( residuals[2 * (numResolutions - 2) + 1] )) / dLogDx; + // printf("Covergence order: values %f, \t derivatives %f \n", convOrderVals, convOrderDers); + + ASSERT_GT( convOrderVals, 1.8 ) << "interpolation convergence rate must be greater than 1.8"; + ASSERT_GT( convOrderDers, 0.8 ) << "derivatives convergence rate must be greater than 0.8"; } #endif diff --git a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp index f16333d8554..8e52e767b61 100644 --- a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp +++ b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp @@ -176,31 +176,11 @@ void ReactiveCompositionalMultiphaseOBL::postInputInitialization() getWrapperDataContext( viewKeyStruct::maxCompFracChangeString() ), m_maxCompFracChange ), InputError ); - // m_OBLOperatorsTable = makeOBLOperatorsTable( m_OBLOperatorsTableFile, FunctionManager::getInstance()); - // Equations: [NC] Molar mass balance, ([1] energy balance if enabled) // Primary variables: [1] pressure, [NC-1] global component fractions, ([1] temperature) m_numDofPerCell = m_numComponents + m_enableEnergyBalance; m_numOBLOperators = COMPUTE_NUM_OPS( m_numPhases, m_numComponents, m_enableEnergyBalance ); - - /* - GEOS_THROW_IF_NE_MSG( m_numDofPerCell, m_OBLOperatorsTable->numDims(), - GEOS_FMT( "The number of degrees of freedom per cell used in the solver (at {}) has a value of {}, " - "whereas it as a value of {} in the operator table (at {}).", - getWrapperDataContext( viewKeyStruct::elemDofFieldString() ), - m_numDofPerCell, m_OBLOperatorsTable->numDims(), - m_OBLOperatorsTableFile ), - InputError ); - - GEOS_THROW_IF_NE_MSG( m_numOBLOperators, m_OBLOperatorsTable->numOps(), - GEOS_FMT( "The number of operators per cell used in the solver (at {}) has a value of {}, " - "whereas it as a value of {} in the operator table (at {}).", - getWrapperDataContext( viewKeyStruct::elemDofFieldString() ), - m_numDofPerCell, m_OBLOperatorsTable->numDims(), - m_OBLOperatorsTableFile ), - InputError ); - */ } void ReactiveCompositionalMultiphaseOBL::registerDataOnMesh( Group & meshBodies ) @@ -1324,10 +1304,10 @@ void ReactiveCompositionalMultiphaseOBL::updateOBLOperators( ObjectManagerBase & OBLOperatorsKernelFactory:: createAndLaunch< parallelDevicePolicy<> >( m_numPhases, - m_numComponents, - m_enableEnergyBalance, - dataGroup, - oblFluid ); + m_numComponents, + m_enableEnergyBalance, + dataGroup, + oblFluid ); } } } diff --git a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.hpp b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.hpp index 5f1a9857524..c825205f62e 100644 --- a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.hpp +++ b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.hpp @@ -326,9 +326,6 @@ class ReactiveCompositionalMultiphaseOBL : public FlowSolverBase /// the number of OBL operators integer m_numOBLOperators; - /// OBL operators table function tabulated vs all primary variables - // MultivariableTableFunction const * m_OBLOperatorsTable; - /// flag indicating whether energy balance will be enabled or not integer m_enableEnergyBalance; diff --git a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp index 6b844572352..abb116d6595 100644 --- a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp +++ b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp @@ -777,13 +777,13 @@ class FaceBasedAssemblyKernel : public FaceBasedAssemblyKernelBase real64 phaseCompGrad = OBLValsJ[GRAD_OP + p * numDofs + c] - OBLValsI[GRAD_OP + p * numDofs + c]; // phase existence check - if (OBLValsI[UPSAT_OP + p] * OBLValsJ[UPSAT_OP + p] > phaseExistenceTolerance) + if( OBLValsI[UPSAT_OP + p] * OBLValsJ[UPSAT_OP + p] > phaseExistenceTolerance ) phasePresenceMult = 1.0; else phasePresenceMult = 0.0; // use arithmetic mean for multiplier - real64 phaseGammaDDiff = m_dt * phasePresenceMult * transD * (m_referencePorosity[erI][esrI][eiI] * OBLValsI[UPSAT_OP + p] + + real64 phaseGammaDDiff = m_dt * phasePresenceMult * transD * (m_referencePorosity[erI][esrI][eiI] * OBLValsI[UPSAT_OP + p] + m_referencePorosity[erJ][esrJ][eiJ] * OBLValsJ[UPSAT_OP + p]) * 0.5; stack.localFlux[c] -= phaseGammaDDiff * phaseCompGrad; // diffusion term From ed6c873caf337f1e003af0dca505e48e1a27430d Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Wed, 30 Oct 2024 10:22:46 +0100 Subject: [PATCH 24/42] Move new Python interfaces to geosPythonPackages -> pygeos-tools --- .../2ph3c_square/2ph3c_square_obl.py | 6 +- scripts/pygeosx/utilities/input/GeosxArgs.py | 202 --- scripts/pygeosx/utilities/input/Xml.py | 120 -- scripts/pygeosx/utilities/input/__init__.py | 18 - .../pygeosx/utilities/mesh/InternalMesh.py | 144 --- .../utilities/mesh/VtkFieldSpecifications.py | 197 --- scripts/pygeosx/utilities/mesh/VtkMesh.py | 632 ---------- scripts/pygeosx/utilities/mesh/__init__.py | 19 - scripts/pygeosx/utilities/model/__init__ .py | 33 - .../pygeosx/utilities/model/utils/VtkModel.py | 1096 ----------------- .../pygeosx/utilities/model/utils/vtkUtils.py | 488 -------- .../utilities/solvers/AcousticSolver.py | 398 ------ .../utilities/solvers/ElasticSolver.py | 319 ----- .../utilities/solvers/GeomechanicsSolver.py | 104 -- .../utilities/solvers/ReservoirSolver.py | 216 ---- scripts/pygeosx/utilities/solvers/Solver.py | 697 ----------- .../pygeosx/utilities/solvers/WaveSolver.py | 520 -------- scripts/pygeosx/utilities/solvers/__init__.py | 30 - .../utilities/solvers/utils/solverutils.py | 43 - 19 files changed, 2 insertions(+), 5280 deletions(-) delete mode 100644 scripts/pygeosx/utilities/input/GeosxArgs.py delete mode 100644 scripts/pygeosx/utilities/input/Xml.py delete mode 100644 scripts/pygeosx/utilities/input/__init__.py delete mode 100644 scripts/pygeosx/utilities/mesh/InternalMesh.py delete mode 100644 scripts/pygeosx/utilities/mesh/VtkFieldSpecifications.py delete mode 100644 scripts/pygeosx/utilities/mesh/VtkMesh.py delete mode 100644 scripts/pygeosx/utilities/mesh/__init__.py delete mode 100644 scripts/pygeosx/utilities/model/__init__ .py delete mode 100644 scripts/pygeosx/utilities/model/utils/VtkModel.py delete mode 100644 scripts/pygeosx/utilities/model/utils/vtkUtils.py delete mode 100644 scripts/pygeosx/utilities/solvers/AcousticSolver.py delete mode 100644 scripts/pygeosx/utilities/solvers/ElasticSolver.py delete mode 100644 scripts/pygeosx/utilities/solvers/GeomechanicsSolver.py delete mode 100644 scripts/pygeosx/utilities/solvers/ReservoirSolver.py delete mode 100644 scripts/pygeosx/utilities/solvers/Solver.py delete mode 100644 scripts/pygeosx/utilities/solvers/WaveSolver.py delete mode 100644 scripts/pygeosx/utilities/solvers/__init__.py delete mode 100644 scripts/pygeosx/utilities/solvers/utils/solverutils.py diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/2ph3c_square_obl.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/2ph3c_square_obl.py index 1f79bd0e228..20eb1c44a5b 100644 --- a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/2ph3c_square_obl.py +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/2ph3c_square_obl.py @@ -11,14 +11,12 @@ # # See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. # ------------------------------------------------------------------------------------------------------------ -import sys, os -sys.path.append(os.path.join(os.path.dirname(__file__), '..', '..', '..', 'scripts', 'pygeosx')) import numpy as np from mpi4py import MPI -from utilities.input import XML -from utilities.solvers import ReservoirSolver +from geos.pygeos_tools.utilities.input import XML +from geos.pygeos_tools.utilities.solvers import ReservoirSolver from darts.models.darts_model import DartsModel from darts.physics.super.physics import Compositional diff --git a/scripts/pygeosx/utilities/input/GeosxArgs.py b/scripts/pygeosx/utilities/input/GeosxArgs.py deleted file mode 100644 index a19454e5453..00000000000 --- a/scripts/pygeosx/utilities/input/GeosxArgs.py +++ /dev/null @@ -1,202 +0,0 @@ -# ------------------------------------------------------------------------------------------------------------ -# SPDX-License-Identifier: LGPL-2.1-only -# -# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC -# Copyright (c) 2018-2024 Total, S.A -# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University -# Copyright (c) 2023-2024 Chevron -# Copyright (c) 2019- GEOS/GEOSX Contributors -# Copyright (c) 2019- INRIA project-team Makutu -# All rights reserved -# -# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. -# ------------------------------------------------------------------------------------------------------------ - -import sys -import argparse - -class GeosxArgs: - """ - Class containing the main argument in command line for GEOSX - - Attributes - ---------- - cmdline : list of str - List corresponding to a splitted GEOSX submission line - options : dict - Dict containing GEOSX main options - """ - def __init__(self, args=sys.argv.copy()): - """ - Parameters - ---------- - args : list of str - List corresponding to a splitted submission line with options - """ - self.cmdline = args - self.options = self.optionsParser() - - - def optionsParser(self, cmdline=[]): - """ - Return a dict with useful geosx options parsed from a list/submission line. - - Parameters - ---------- - cmdline : list of str - List corresponding to a splitted GEOSX submission line - - Returns - -------- - dict : - Dict containing GEOSX main options - """ - if not cmdline: - cmdline = self.cmdline - desc = "Parser of GEOSX command line" - parser = argparse.ArgumentParser("GEOSX command line parser", - allow_abbrev=False, - description=desc) - - parser.add_argument("--input", "-i", "--xml", - type=str, dest="xml", default=None, - help="XML input file") - parser.add_argument("--restart", "-r", - dest="restart", type=str, default=None, - help="Target restart filename") - parser.add_argument("-x-partitions", "-x", - type=int, dest="xpart", default=None, - help="Number of partitions in the x direction.") - parser.add_argument("-y-partitions", "-y", - type=int, dest="ypart", default=None, - help="Number of partitions in the y direction.") - parser.add_argument("-z-partitions", "-z", - type=int, dest="zpart", default=None, - help="Number of partitions in the z direction.") - parser.add_argument("--output", "-o", - type=str, dest="outputdir", default=None, - help="Directory to put the output files") - parser.add_argument("--use-nonblocking", "-b", default=None, - dest="non_blocking", action="store_true", - help="Use non-blocking MPI communication") - parser.add_argument("--name", "-n", - dest="name", default=None, - help="Name of the problem, used for output") - parser.add_argument("--suppress-pinned", "-s", - dest="supp_pinned", action="store_true", default=None, - help="Suppress usage of pinned memory for MPI communication buffers") - parser.add_argument("--timers", "-t", - type=str, dest="timers", default=None, - help="String specifying the type of timer output") - parser.add_argument("--trace-data-migration", - dest="trace_data_mig", action="store_true", default=None, - help="Trace host-device data migration") - parser.add_argument("--pause-for", - dest="pause_for", default=None, - help="Pause geosx for a given number of seconds before starting execution") - - return vars(parser.parse_known_args(cmdline)[0]) - - - def updateArg(self, optionName=None, newValue=None): - """ - Update the GEOSX initialization arguments - - Parameters - ---------- - optionName : str - Name of the option to update - newValue : str - New value for the argument to be updated. - - Returns - ------- - bool : True if the option has been (found and) updated. False otherwise. - """ - if optionName is not None: - if self.options[optionName] != newValue: - self.options.update({optionName: newValue}) - return True - - return False - - - def getCommandLine(self): - """ - Return the command line specific to GEOSX initialization - - Returns - -------- - cl : list of str - List containing all the options requested - """ - cl = [""] - for opt, val in self.options.items(): - if val is not None: - ab = GeosxAbbrevOption().getAbbrv(opt) - cl += [ab] - if not isinstance(self.options[opt], bool): - cl += [str(self.options[opt])] - - return cl - - -class GeosxAbbrevOption: - """ - Class containing GEOSX command line options abbreviations - - Attributes - ---------- - abbrvDict : dict - Dict containing lists of abbreviations for GEOSX command line options - """ - def __init__(self): - self.abbrvDict = {"xml": ("--input", "-i"), - "restart": ("--restart", "r"), - "xpart": ("-x-partitions", "-x"), - "ypart": ("-y-partitions", "-y"), - "zpart": ("-z-partitions", "-z"), - "non_blocking": ("--use-non-blocking", "-b"), - "name": ("--name", "-n"), - "supp_pinned": ("--suppress-pinned"), - "outputdir": ("--output", "-o"), - "timers": ("--timers", "-t"), - "trace_data_mig": ("--trace-data-migration"), - "pause_for": ("--pause-for") - } - - def getAbbrv(self, optionName=None): - """ - Returns the abbreviation corresponding to the requested option - - Parameters - ---------- - optionName : str - Name of the requested option - - Returns - ------- - str : Requested abbreviations - """ - return self.abbrvDict[optionName][-1] - - - def getAllAbbrv(self, optionName=None): - """ - Returns the abbreviation corresponding to the requested option - - Parameters - ---------- - optionName : str - Name of the requested option - - Returns - ------- - list of str : - Requested abbreviations - """ - try: - return self.abbrvDict[optionName] - - except: - return [""] diff --git a/scripts/pygeosx/utilities/input/Xml.py b/scripts/pygeosx/utilities/input/Xml.py deleted file mode 100644 index 8c61aaed98c..00000000000 --- a/scripts/pygeosx/utilities/input/Xml.py +++ /dev/null @@ -1,120 +0,0 @@ -# ------------------------------------------------------------------------------------------------------------ -# SPDX-License-Identifier: LGPL-2.1-only -# -# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC -# Copyright (c) 2018-2024 Total, S.A -# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University -# Copyright (c) 2023-2024 Chevron -# Copyright (c) 2019- GEOS/GEOSX Contributors -# Copyright (c) 2019- INRIA project-team Makutu -# All rights reserved -# -# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. -# ------------------------------------------------------------------------------------------------------------ - -import os -from xml.etree import cElementTree as ET -import xmltodict -from re import findall -from ..mesh.InternalMesh import InternalMesh -from ..mesh.VtkMesh import VTKMesh - - -class XML(): - def __init__(self, xmlFile): - self.filename = xmlFile - - self.tree = ET.parse(xmlFile) - root = self.tree.getroot() - to_string = ET.tostring(root, method='xml') - - self.outputs = None - - root = xmltodict.parse(to_string, attr_prefix="" ,dict_constructor=dict) - for k, v in root['Problem'].items(): - words = findall('[A-Z][^A-Z]*', k) - words[0] = words[0].lower() - attr = "" - for word in words: - attr += word - setattr(self, attr, v) - - - - def updateSolvers(self, solverName, **kwargs): - root = self.tree.getroot() - solver = root.find("./Solvers/"+solverName) - for k, v in kwargs.items(): - if k in solver.attrib: - solver.set(k, v) - self.solvers[solverName].update({k:str(v)}) - - - def updateMesh(self, **kwargs): - root = self.tree.getroot() - mesh = root.find("./Mesh//") - for k, v in kwargs.items(): - if k in mesh.attrib: - mesh.set(k, v) - self.mesh[mesh.tag].update({k:str(v)}) - - - def updateGeometry(self, boxname, **kwargs): - root = self.tree.getroot() - geometry = root.find("./Geometry//*[@name="+boxname+"]") - - for i in len(self.geometry[geometry.tag]): - box = self.geometry[geometry.tag][i] - if boxname == box["name"]: - break - - for k, v in kwargs.items(): - if k in geometry.attrib: - geometry.set(k, v) - self.geometry[geometry.tag][i].update({k:str(v)}) - - - def getMeshObject(self): - - if "InternalMesh" in self.mesh.keys(): - #Not working properly for now - return InternalMesh(self) - - elif "VTKMesh" in self.mesh.keys(): - vtkFile = self.mesh["VTKMesh"]["file"] - if not os.path.isabs(vtkFile): - vtkFile = os.path.join(os.path.split(self.filename)[0], vtkFile) - return VTKMesh(vtkFile) - - def getAttribute(self, parentElement, attributeTag): - if parentElement == "root": - pElement = self.tree.find(f"./[@{attributeTag}]") - else: - pElement = self.tree.find(f"./*/{parentElement}/[@{attributeTag}]") - - return pElement.get(attributeTag) - - - def getSolverType(self): - return [k for k in self.solvers.keys() if k[0].isupper()] - - - def getSourcesAndReceivers(self): - solverType = self.getSolverType() - if len(solverType) > 1: - pass - else: - src = self.getAttribute(f"{solverType[0]}", "sourceCoordinates") - src = eval(src.replace("{", "[").replace("}", "]")) - - rcv = self.getAttribute(f"{solverType[0]}", "receiverCoordinates") - rcv = eval(rcv.replace("{", "[").replace("}", "]")) - - return src, rcv - - - def exportToXml(self, filename=None): - if filename is None: - self.tree.write(self.filename) - else: - self.tree.write(filename) diff --git a/scripts/pygeosx/utilities/input/__init__.py b/scripts/pygeosx/utilities/input/__init__.py deleted file mode 100644 index d4d08eba7b4..00000000000 --- a/scripts/pygeosx/utilities/input/__init__.py +++ /dev/null @@ -1,18 +0,0 @@ -# ------------------------------------------------------------------------------------------------------------ -# SPDX-License-Identifier: LGPL-2.1-only -# -# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC -# Copyright (c) 2018-2024 Total, S.A -# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University -# Copyright (c) 2023-2024 Chevron -# Copyright (c) 2019- GEOS/GEOSX Contributors -# Copyright (c) 2019- INRIA project-team Makutu -# All rights reserved -# -# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. -# ------------------------------------------------------------------------------------------------------------ - -"""Input handle""" - -from .GeosxArgs import GeosxArgs, GeosxAbbrevOption -from .Xml import XML \ No newline at end of file diff --git a/scripts/pygeosx/utilities/mesh/InternalMesh.py b/scripts/pygeosx/utilities/mesh/InternalMesh.py deleted file mode 100644 index 56e6f2132cd..00000000000 --- a/scripts/pygeosx/utilities/mesh/InternalMesh.py +++ /dev/null @@ -1,144 +0,0 @@ -# ------------------------------------------------------------------------------------------------------------ -# SPDX-License-Identifier: LGPL-2.1-only -# -# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC -# Copyright (c) 2018-2024 Total, S.A -# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University -# Copyright (c) 2023-2024 Chevron -# Copyright (c) 2019- GEOS/GEOSX Contributors -# Copyright (c) 2019- INRIA project-team Makutu -# All rights reserved -# -# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. -# ------------------------------------------------------------------------------------------------------------ - -import numpy as np - - -class InternalMesh: - """ - GEOSX Internal Mesh - - Attributes - ---------- - xml : XML - XML object containing the information on the mesh - bounds : list of list - Real bounds of the mesh [[xmin, xmax],[ymin,ymax],[zmin,zmax]] - nx : int - Number of elements in the x direction - ny : int - Number of elements in the y direction - nz : int - Number of elements in the z direction - order : int - Mesh order - cellBlockNames : str - Names of each mesh block - cellBounds : - elementTypes : - Element types of each mesh block - numberOfCells : int - Total number of cells - numberOfPoints : int - Total number of points - fieldSpecifications : dict - Dict containing the mesh field specifications - """ - def __init__(self, xml): - """ - Parameters - ---------- - xml : XML - XML object containing the information on the mesh - """ - self.xml = xml - - mesh = xml.mesh["InternalMesh"] - elementRegion = xml.elementRegions["CellElementRegion"] - fieldSpecifications = xml.fieldSpecifications - - name = mesh["name"] - - xCoords = list(eval(mesh["xCoords"])) - yCoords = list(eval(mesh["yCoords"])) - zCoords = list(eval(mesh["zCoords"])) - - self.bounds = [[xCoords[0], xCoords[-1]], [yCoords[0], yCoords[-1]], [zCoords[0], zCoords[-1]]] - - - nxStr = mesh["nx"].strip('').replace('{','').replace('}','').split(',') - nyStr = mesh["ny"].strip('').replace('{','').replace('}','').split(',') - nzStr = mesh["nz"].strip('').replace('{','').replace('}','').split(',') - - nx = [eval(nx) for nx in nxStr] - ny = [eval(ny) for ny in nyStr] - nz = [eval(nz) for nz in nzStr] - - self.nx = nx - self.ny = ny - self.nz = nz - - order = 1 - self.order = order - - self.cellBlockNames = mesh["cellBlockNames"].strip('').replace('{','').replace('}','').split(',') - - xlayers = [] - ylayers = [] - zlayers = [] - for i in range(len(nx)): - xlayers.append([xCoords[i], xCoords[i+1]]) - for i in range(len(ny)): - ylayers.append([yCoords[i], yCoords[i+1]]) - for i in range(len(nz)): - zlayers.append([zCoords[i], zCoords[i+1]]) - - self.layers = [xlayers, ylayers, zlayers] - - xCellsBounds = np.zeros(sum(nx)+1) - yCellsBounds = np.zeros(sum(ny)+1) - zCellsBounds = np.zeros(sum(nz)+1) - - for i in range(len(nx)): - xstep = (xlayers[i][1]-xlayers[i][0])/nx[i] - if i == 0: - xCellsBounds[0:nx[i]] = np.arange(xlayers[i][0], xlayers[i][1], xstep) - else : - xCellsBounds[nx[i-1]:sum(nx[0:i+1])] = np.arange(xlayers[i][0], xlayers[i][1], xstep) - xCellsBounds[nx[-1]] = xlayers[i][1] - - for i in range(len(ny)): - ystep = (ylayers[i][1]-ylayers[i][0])/ny[i] - if i == 0: - yCellsBounds[0:ny[i]] = np.arange(ylayers[i][0], ylayers[i][1], ystep) - else : - xCellsBounds[ny[i-1]:sum(ny[0:i+1])] = np.arange(ylayers[i][0], ylayers[i][1], ystep) - yCellsBounds[ny[-1]] = ylayers[i][1] - - for i in range(len(nz)): - zstep = (zlayers[i][1]-zlayers[i][0])/nz[i] - if i == 0: - zCellsBounds[0:nz[i]] = np.arange(zlayers[i][0], zlayers[i][1], zstep) - else : - zCellsBounds[nz[i-1]:sum(nz[0:i+1])] = np.arange(zlayers[i][0], zlayers[i][1], zstep) - zCellsBounds[nz[-1]] = zlayers[i][1] - - self.cellBounds = [xCellsBounds, yCellsBounds, zCellsBounds] - - elementTypes = mesh["elementTypes"].strip('').replace('{','').replace('}','').split(',') - - self.elementTypes=[] - for type in elementTypes: - if type == "C3D8": - self.elementTypes.append("Hexahedron") - else: - self.elementTypes.append(type) - - - self.numberOfCells = sum(nx) * sum(ny) * sum(nz) - self.numberOfPoints = (sum(nx) + 1) * (sum(ny) + 1) * (sum(nz) + 1) - - self.fieldSpecifications = xml.fieldSpecifications - self.isSet = True - diff --git a/scripts/pygeosx/utilities/mesh/VtkFieldSpecifications.py b/scripts/pygeosx/utilities/mesh/VtkFieldSpecifications.py deleted file mode 100644 index ad80d579922..00000000000 --- a/scripts/pygeosx/utilities/mesh/VtkFieldSpecifications.py +++ /dev/null @@ -1,197 +0,0 @@ -# ------------------------------------------------------------------------------------------------------------ -# SPDX-License-Identifier: LGPL-2.1-only -# -# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC -# Copyright (c) 2018-2024 Total, S.A -# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University -# Copyright (c) 2023-2024 Chevron -# Copyright (c) 2019- GEOS/GEOSX Contributors -# Copyright (c) 2019- INRIA project-team Makutu -# All rights reserved -# -# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. -# ------------------------------------------------------------------------------------------------------------ - -import copy -import numpy as np -from vtk.util import numpy_support as VN - - -class VTKFieldSpecifications: - """ - Object containing field dataset of a VTK format mesh - - Attributes - ---------- - arrays : dict - Dict containing the {array names : array} of the given dataset - """ - def __init__(self, fieldData): - """ - Parameters - ---------- - fieldData : vtk.vtkFieldData - Data contained in the VTK mesh - """ - self.arrays = {} - assert(fieldData.IsA("vtkFieldData")) - for i in range(fieldData.GetNumberOfArrays()): - value = fieldData.GetArray(i) - key = value.GetName() - self.arrays.update({key: value}) - self.fieldtype = None - - - def hasArray(self, name): - """ - Check if the object contains an array with the requested name - - Parameters - ---------- - name : str - Name of the cell/point data array - - Returns - ------- - bool : True if the array exists. False otherwise - """ - if name in self.arrays.keys(): - return True - else: - return False - - - def getArray(self, name, sorted=False): - """ - Return the requested array from the cell data - - Parameters - ---------- - name : str - Name of the cell/point data array - sorted : bool - Sort with global ids \ - Require the presence of a global ids array - - Returns - ------- - numpy array : requested array - """ - array = None - - if self.hasArray(name): - array = VN.vtk_to_numpy(self.arrays[name]) - - if sorted: - ftype = self.fieldtype.split("Data")[0] - if self.hasArray(f"Global{ftype}Ids"): - gids = self.getCopyArray(f"Global{ftype}Ids") - array = array[np.argsort(gids)] - - return array - - - def getCopyArray(self, name, **kwargs): - """ - Return a copy of the requested array from the cell data - - Parameters - ---------- - name : str - Name of the cell/point data array - - Returns - ------- - numpy array : copy of the requested array - """ - - array = self.getArray(name, **kwargs) - - if array is not None: - array = copy.deepcopy(array) - - return array - - - def getVtkArray(self, name): - """ - Return the vtkDataArray requested - - Parameters - ---------- - name : str - Name of the cell/point data array - - Returns - ------- - numpy array : copy of the requested array - """ - if self.hasArray(name): - return self.arrays[name] - else: - return None - - - def setArray(self, name, value, overwrite=False): - """ - Return a copy of the requested array from the cell data - - Parameters - ---------- - name : str - Name of the cell data array - - Returns - ------- - numpy array : copy of the requested array - """ - if self.hasArray(name) and overwrite == False: - print(f"Warning! \n This dataset already contains a cell data array named {name}. Set the 'overwrite' parameter to True to bypass this warning") - else: - array = VN.vtk_to_numpy(self.arrays[name]) - array[:] = value[:] - - - -class VTKCellSpecifications(VTKFieldSpecifications): - """ - Contains the cell data information from a VTK Mesh - Inherits from VTKFieldSpecifications - """ - def __init__(self, celldata): - """ - Parameters - ---------- - celldata : vtk.vtkCellData - Cell data of the mesh - """ - assert(celldata.IsA("vtkCellData")) - super().__init__(fieldData=celldata) - self.fieldtype = "CellData" - - -class VTKPointSpecifications(VTKFieldSpecifications): - """ - Contains the point data information from a VTK Mesh - Inherits from VTKFieldSpecifications - - Parameters - ---------- - pointdata : vtk.vtkPointData - Point data of the mesh - - Attributes - --------- - arrays : dict - Dict containing the {name, vtkDataArray} of each point data array - """ - def __init__(self, pointdata): - """ - Parameters - ---------- - pointdata : vtk.vtkPointData - Point data of the mesh - """ - assert(pointdata.IsA("vtkPointData")) - super().__init__(fieldData=pointdata) - self.fieldtype = "PointData" diff --git a/scripts/pygeosx/utilities/mesh/VtkMesh.py b/scripts/pygeosx/utilities/mesh/VtkMesh.py deleted file mode 100644 index 227e1ac40a1..00000000000 --- a/scripts/pygeosx/utilities/mesh/VtkMesh.py +++ /dev/null @@ -1,632 +0,0 @@ -# ------------------------------------------------------------------------------------------------------------ -# SPDX-License-Identifier: LGPL-2.1-only -# -# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC -# Copyright (c) 2018-2024 Total, S.A -# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University -# Copyright (c) 2023-2024 Chevron -# Copyright (c) 2019- GEOS/GEOSX Contributors -# Copyright (c) 2019- INRIA project-team Makutu -# All rights reserved -# -# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. -# ------------------------------------------------------------------------------------------------------------ - -import os -import vtk -from vtk.util import numpy_support as VN - -from .VtkFieldSpecifications import VTKCellSpecifications, VTKPointSpecifications -from utilities.model.utils.vtkUtils import cGlobalIds - - - -class VTKMesh: - """ - VTK format Mesh. Now handling .vtu .vts .pvts .pvtu - - Attributes - ---------- - meshfile : str - Mesh filename - vtktype : str - Format of the VTK mesh - bounds : tuple of int - Real bounds of the mesh (xmin, xmax, ymin, ymax, zmin, zmax) - numberOfPoints : int - Total number of points of the mesh - numberOfCells : int - Total number of cells of the mesh - isSet : bool - Whether or not the mesh properties have been set - hasLocator : bool - Whether or not the mesh cell locator has been initialized - """ - def __init__(self, meshfile): - """ - Parameters - ---------- - meshfile : str - Mesh filename - """ - self.meshfile = meshfile - self.vtktype = os.path.splitext(self.meshfile)[-1][1:] - - self.bounds = None - self.numberOfPoints = None - self.numberOfCells = None - - self.isSet = False - self.hasLocator = False - - - def getReader(self): - """Return the appropriate reader given the VTK format - - Returns - -------- - vtk.vtkXMLReader - Appropriate reader given the format of the VTK mesh file. - """ - - if self.vtktype == "vtu": - return vtk.vtkXMLUnstructuredGridReader() - elif self.vtktype == "vts": - return vtk.vtkXMLStructuredGridReader() - elif self.vtktype == "pvtu": - return vtk.vtkXMLPUnstructuredGridReader() - elif self.vtktype == "pvts": - return vtk.vtkXMLPStructuredGridReader() - else: - print("This VTK format is not handled.") - return None - - - def read(self): - """Read information from the VTK file - - Returns - -------- - vtk.vtkDataObject - General representation of VTK mesh data - """ - reader = self.getReader() - reader.SetFileName(self.meshfile) - reader.Update() - - return reader.GetOutput() - - - def setMeshProperties(self): - """Read and set as attributes the bounds, number of points and cells""" - data = self.read() - - self.bounds = data.GetBounds() - self.numberOfPoints = data.GetNumberOfPoints() - self.numberOfCells = data.GetNumberOfCells() - - self.isSet = True - - - def getBounds(self): - """ - Get the bounds of the mesh in the format: - (xmin, xmax, ymin, ymax, zmin, zmax) - - Returns - ------- - tuple or None - Bounds of the mesh - """ - return self.bounds - - - def getNumberOfPoints(self): - """ - Get the total number of points of the mesh - - Returns - ------- - int - Number of points - """ - return self.numberOfPoints - - - def getNumberOfCells(self): - """ - Get the total number of cells of the mesh - - Returns - ------- - int - Number of cells - """ - return self.numberOfCells - - - def getCellData(self): - """Read the cell data - - Returns - -------- - VTKCellSpecifications - Cell data information - """ - data = self.read() - - return VTKCellSpecifications(data.GetCellData()) - - - def getPointData(self): - """Read the point data - - Returns - -------- - VTKPointSpecifications - Point data information - """ - data = self.read() - - return VTKPointSpecifications(data.GetPointData()) - - - def getArray(self, name, dtype="cell", copy=False, sorted=False): - """ - Return a cell or point data array. If the file is a pvtu, the array is sorted with global ids - - Parameters - ----------- - name : str - Name of the vtk cell/point data array - dtype : str - Type of vtk data \ - `cell` or `point` - copy : bool - Return a copy of the requested array - Default is False - sorted : bool - Return the array sorted with respect to GlobalPointIds or GlobalCellIds - Default is False - - Returns - -------- - array : numpy array - Requested array - """ - assert dtype.lower() in ("cell", "point") - - if dtype.lower() == "cell": - fdata = self.getCellData() - else: - fdata = self.getPointData() - - if copy: - array = fdata.getCopyArray(name, sorted=sorted) - else: - array = fdata.getArray(name, sorted=sorted) - - return array - - - def extractMesh(self, center, srootname, dist=[None, None, None], comm=None, export=True): - """ - Extract a rectangular submesh such that for each axis we have the subax: [center-dist, center+dist] - - Parameters - --------- - center : 3d float - Requested center of the subbox - srootname : str - Submesh root filename - dist : 3d float - Distance to the center in each direction - comm : MPI.COMM_WORLD - MPI communicator - - Returns - ------- - VTKMesh - Submesh extracted - """ - assert self.vtktype in ("vtu", "pvtu", "vts", "pvts") - vtktype = self.vtktype[-3:] - sfilename = ".".join((srootname, vtktype)) - - if comm is None or comm.Get_rank() == 0: - if not self.isSet: - self.setMeshProperties() - minpos = [] - maxpos = [] - - for i in range(3): - xmin, d = self.getSubAx(center[i], dist[i], ax=i+1) - minpos.append(xmin) - maxpos.append(xmin+d) - - data = self.read() - submesh = VTKSubMesh(sfilename, data, minpos, maxpos, create=export) - - else: - submesh = VTKMesh(sfilename) - - # if file creation, wait for rank 0 to finish - if export: - info = "Done" - comm.bcast(info, root=0) - - return submesh - - - def getSubAx(self, center, dist, ax): - """ - Return the min and max positions in the mesh given the center, distance and ax considered. If the 2*distance if greater than the bounds, the min/max is the corresponding mesh bound. - - Parameters - ---------- - center : float - Central position considered - dist : float - Max distance requested - ax : int - Ax to consider (1, 2, 3) - - Returns - ------- - min, max : float - Min and Max positions - """ - assert(type(ax) == int) - - bounds = [self.bounds[(ax-1)*2], self.bounds[ax*2-1]] - - if dist is not None: - dist = abs(dist) - ox = max(bounds[0], center-dist) - x = min(bounds[1]-ox, 2*dist) - else: - ox = bounds[0] - x = bounds[1] - - return ox, x - - - def getNumberOfBlocks(self): - """Return the number of blocks of a mesh.""" - if self.vtktype in ["pvtu", "pvts"]: - with open(self.meshfile) as ff: - nb = 0 - for line in ff: - m = line.split() - if m[0] == ' high are set to high - comm : MPI_COMM - MPI communicators - """ - root = 0 - rank = comm.Get_rank() - size = comm.Get_size() - - x = None - if rank == root: - with h5py.File( filename, 'r' ) as f: - x = f["velocity"][:] - - imin = np.where( x < low )[0] - imax = np.where( x > high )[0] - x[imin] = low - x[imax] = high - - if self.model == "1/c2": - x = np.sqrt(1/x) - elif self.model == "1/c": - x = 1/x - elif self.model == "c": - pass - else: - raise ValueError("Not implemented") - - startModel = self.bcastField( x, comm ) - - self.updateVelocityModel( startModel ) - - - def updateVelocityModel(self, vel, **kwargs): - """ - Update velocity value in GEOS - - Parameters - ---------- - vel : array - Values for velocity field - """ - super().updateVelocityModel(vel, velocityName="acousticVelocity", **kwargs) - - - def setConstantVelocityModel(self, vel, velFieldName="acousticVelocity", **kwargs): - """ - Update velocity value in GEOS, using a constant value. - - Parameters - ---------- - vel : float - Value for velocity field - """ - prefix = self._getPrefixPath(**kwargs) - - velocity = self.solver.get_wrapper(prefix+velFieldName).value() - velocity.set_access_level(pygeosx.pylvarray.MODIFIABLE) - - velocity.to_numpy()[:] = vel - - - def getVelocityModel(self, filterGhost=False, **kwargs): - """ - Get the velocity values - - Parameters - ----------- - filterGhost : bool - Filter the ghost ranks - - Returns - ------- - velocity : numpy array - Velocity values - """ - velocity = super().getVelocityModel(velocityName="acousticVelocity", filterGhost=filterGhost, **kwargs) - - return velocity - - - def updateDensityModel(self, density, **kwargs): - """ - Update density values in GEOS - - Parameters - ----------- - density : array - New values for the density - """ - super().updateDensityModel( density=density, densityName="acousticDensity", **kwargs ) - - - def getGradient(self, filterGhost=False, **kwargs): - """Get the local rank gradient value - - Returns - -------- - partialGradient : Numpy Array - Array containing the element id list for the local rank - """ - partialGradient = self.getField("partialGradient", **kwargs) - - if filterGhost: - partialGradient = self.filterGhostRank(partialGradient, **kwargs) - - return partialGradient - - - def computePartialGradient( self, shotId, minDepth, comm, gradDirectory="partialGradient", **kwargs ): - """Compute the partial Gradient - - Parameters - ----------- - shotId : string - Number of the shot as string - minDepth : float - Depth at which gradient values are kept, otherwise it is set to 0. - NOTE : this is done in this routine to avoid storage \ - of elementCenter coordinates in the .hdf5 \ - but might be problem for WolfeConditions later on \ - if minDepth is too large - comm : MPI_COMM - MPI communicators - gradDirectory : str, optional - Partial gradient directory \ - Default is `partialGradient` - """ - rank = comm.Get_rank() - size = comm.Get_size() - root = 0 - - # Get local gradient - grad = self.getGradient( **kwargs ) - if self.model == "1/c2": - x = self.getVelocityModel( **kwargs ) - grad = -( x * x * x / 2 ) * grad - elif self.model == "1/c": - x = self.getVelocityModel( filterGhost=True, **kwargs ) - grad = - x * x * grad - elif self.model == "c": - pass - else: - raise ValueError("Not implemented") - - grad = grad.astype( np.float64 ) - - zind = np.where(self.getElementCenter(**kwargs)[:,2] < minDepth)[0] - grad[zind] = 0.0 - - # Gather global gradient - gradFull, ntot = self.gatherField( field=grad, comm=comm, root=root ) - - if rank == root: - os.makedirs(gradDirectory, exist_ok=True) - - with h5py.File(f"{gradDirectory}/partialGradient_"+shotId+".hdf5", 'w') as h5p: - - h5p.create_dataset("partialGradient", data=np.zeros(ntot), chunks=True, maxshape=(ntot,)) - h5p["partialGradient"][:] = self.dtWaveField * gradFull - - shutil.move(f"{gradDirectory}/partialGradient_"+shotId+".hdf5", f"{gradDirectory}/partialGradient_ready_"+shotId+".hdf5") - - comm.Barrier() - - - def getPressureAtReceivers(self): - """ - Get the pressure values at receivers coordinates - - Returns - ------ - numpy Array : Array containing the pressure values at all time step at all receivers coordinates - """ - pressureAtReceivers = self.solver.get_wrapper("pressureNp1AtReceivers").value() - - return pressureAtReceivers.to_numpy() - - - def getFullPressureAtReceivers(self, comm): - """Return all pressures at receivers values on all ranks - Note that for a too large 2d array this may not work. - - Parameters: - ----------- - comm : MPI_COMM - MPI communicators - """ - rank = comm.Get_rank() - - allPressure = comm.gather(self.getPressureAtReceivers(), root=0) - pressure = np.zeros(self.getPressureAtReceivers().shape) - - if rank == 0: - for p in allPressure: - for i in range(p.shape[1]): - if any(p[1:, i])==True: - pressure[:, i] = p[:, i] - - pressure = comm.bcast(pressure, root=0) - - return pressure - - - def resetWaveField(self, **kwargs): - """Reinitialize all pressure values on the Wavefield to zero in GEOSX""" - - self.geosx.get_wrapper("Solvers/"+self.name+"/indexSeismoTrace").value()[0] = 0 - meshName = self._getMeshName() - discretization = self._getDiscretization() - - nodeManagerPath = f"domain/MeshBodies/{meshName}/meshLevels/{discretization}/nodeManager/" - - - if self.type == "AcousticSEM": - for ts in ("nm1", "n", "np1"): - pressure = self.geosx.get_wrapper(nodeManagerPath + f"pressure_{ts}").value() - pressure.set_access_level(pygeosx.pylvarray.MODIFIABLE) - - pressure.to_numpy()[:] = 0.0 - - elif self.type == "AcousticFirstOrderSEM": - pressure_np1 = self.geosx.get_wrapper(nodeManagerPath + "pressure_np1").value() - pressure_np1.set_access_level(pygeosx.pylvarray.MODIFIABLE) - - pressure_np1.to_numpy()[:] = 0.0 - - prefix = self._getPrefixPath(**kwargs) - for component in ("x", "y", "z"): - velocity = self.geosx.get_wrapper(prefix + f"velocity_{component}").value() - velocity.set_access_level(pygeosx.pylvarray.MODIFIABLE) - - velocity.to_numpy()[:] = 0.0 - - - def resetPressureAtReceivers(self): - """Reinitialize pressure values at receivers to 0 - """ - pressure = self.solver.get_wrapper("pressureNp1AtReceivers").value() - pressure.set_access_level(pygeosx.pylvarray.MODIFIABLE) - - pressure.to_numpy()[:] = 0.0 - - - def getWaveField(self): - return self.getPressureAtReceivers()[:,:-1] - - - def getFullWaveFieldAtReceivers(self, comm): - return self.getFullPressureAtReceivers(comm)[:,:-1] diff --git a/scripts/pygeosx/utilities/solvers/ElasticSolver.py b/scripts/pygeosx/utilities/solvers/ElasticSolver.py deleted file mode 100644 index 5f707d45e3e..00000000000 --- a/scripts/pygeosx/utilities/solvers/ElasticSolver.py +++ /dev/null @@ -1,319 +0,0 @@ -# ------------------------------------------------------------------------------------------------------------ -# SPDX-License-Identifier: LGPL-2.1-only -# -# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC -# Copyright (c) 2018-2024 Total, S.A -# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University -# Copyright (c) 2023-2024 Chevron -# Copyright (c) 2019- GEOS/GEOSX Contributors -# Copyright (c) 2019- INRIA project-team Makutu -# All rights reserved -# -# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. -# ------------------------------------------------------------------------------------------------------------ - -import numpy as np -import ctypes as ct - -import pygeosx - -from .WaveSolver import WaveSolver - - -class ElasticSolver(WaveSolver): - """ - ElasticSolver Object containing all methods to run ElasticSEM simulation with GEOSX - - Attributes - ----------- - dt : float - Time step for simulation - minTime : float - Min time to consider - maxTime : float - End time to consider - dtSeismo : float - Time step to save pressure for seismic trace - minTimeSim : float - Starting time of simulation - maxTimeSim : float - End Time of simulation - dtWaveField : float - Time step to save fields - sourceType : str - Type of source - sourceFreq : float - Frequency of the source - name : str - Solver name - type : str - Type of solver - Default is None - geosxArgs : GeosxArgs - Object containing GEOSX launching options - geosx : pygeosx instance - - alreadyInitialized : bool - Flag indicating if the initial conditions have been applied yet - firstGeosxInit : bool - Flag for initialize or reinitialize - collectionTargets : list - Output targets for geosx - hdf5Targets : list - HDF5 output targets for geosx - vtkTargets : list - VTK output targets for geosx - """ - def __init__(self, - dt=None, - minTime=0, - maxTime=None, - dtSeismo=None, - dtWaveField=None, - sourceType=None, - sourceFreq=None, - **kwargs): - """ - Parameters - ---------- - dt : float - Time step for simulation - minTime : float - Starting time of simulation - Default is 0 - maxTime : float - End Time of simulation - dtSeismo : float - Time step to save pressure for seismic trace - dtWaveField : float - Time step to save fields - sourceType : str - Type of source - Default is None - sourceFreq : float - Frequency of the source - Default is None - kwargs : keyword args - geosx_argv : list - GEOSX arguments or command line as a splitted line - """ - super().__init__(dt=dt, - minTime=minTime, - maxTime=maxTime, - dtSeismo=dtSeismo, - dtWaveField=dtWaveField, - sourceType=sourceType, - sourceFreq=sourceFreq, - **kwargs) - - def initialize(self, rank=0, xml=None): - super().initialize(rank, xml) - try: - useDAS = self.xml.getAttribute(parentElement=self._getType(), attributeTag="useDAS") - - except AttributeError: - useDAS = None - - if useDAS == "none": - try: - linearGEO = bool(self.xml.getAttribute(self._getType(), "linearDASGeometry")) - except AttributeError: - linearGEO = False - - if linearGEO is True: - self.useDAS = True - - - def __repr__(self): - string_list = [] - string_list.append("Solver type : " + type(self).__name__ + "\n") - string_list.append("dt : " + str(self.dt) + "\n") - string_list.append("maxTime : " + str(self.maxTime) + "\n") - string_list.append("dtSeismo : " + str(self.dtSeismo) + "\n") - string_list.append("Outputs : " + str(self.hdf5Targets) + "\n" + str(self.vtkTargets) + "\n") - rep = "" - for string in string_list: - rep += string - - return rep - - - def updateVelocityModel(self, vel, component, **kwargs): - """ - Update velocity value in GEOS - - Parameters - ---------- - vel : float/array - Value(s) for velocity field - component : str - Vs or Vp - """ - assert component.lower() in ("vs", "vp"), "Only Vs or Vp component accepted" - super().updateVelocityModel(vel, velocityName="elasticVelocity"+component.title(), **kwargs) - - - def getVelocityModel(self, component, filterGhost=False, **kwargs): - """ - Get the velocity values - - Parameters - ----------- - component : str - Vs or Vp - filterGhost : bool - Filter the ghost ranks - - Returns - ------- - velocity : numpy array - Array containing the velocity values - """ - assert component.lower() in ("vs", "vp"), "Only Vs or Vp component accepted" - - velocity = super().getVelocityModel(velocityName="elasticVelocity"+component.title(), filterGhost=filterGhost, **kwargs) - - return velocity - - - def getDensityModel(self, filterGhost=False, **kwargs): - """ - Get the density values - - Parameters - ----------- - filterGhost : bool - Filter the ghost ranks - - Returns - -------- - density : numpy array - Array containing the density values - """ - density = self.getField("elasticDensity", filterGhost=filterGhost, **kwargs) - - return density - - - def updateDensityModel(self, density, **kwargs): - """ - Update density values in GEOS - - Parameters - ----------- - density : array - New values for the density - """ - super().updateDensityModel( density=density, densityName="elasticDensity", **kwargs ) - - - def getDASSignalAtReceivers(self): - """ - Get the DAS signal values at receivers coordinates - - Returns - -------- - dassignal : numpy array - Array containing the DAS signal values at all time step at all receivers coordinates - """ - if self.type != "ElasticSEM": - raise TypeError(f"DAS signal not implemented for solver of type {self.type}.") - else: - dassignal = self.solver.get_wrapper(f"dasSignalNp1AtReceivers").value().to_numpy() - - return dassignal - - - def getDisplacementAtReceivers(self, component="X"): - """ - Get the displacement values at receivers coordinates for a given direction - - Returns - -------- - displacement : numpy array - Array containing the displacements values at all time step at all receivers coordinates - """ - assert component.upper() in ("X", "Y", "Z") - if self.type == "ElasticFirstOrderSEM": - displacement = self.solver.get_wrapper(f"displacement{component.lower()}Np1AtReceivers").value().to_numpy() - elif self.type == "ElasticSEM": - displacement = self.solver.get_wrapper(f"displacement{component.upper()}Np1AtReceivers").value().to_numpy() - - return displacement - - - def getAllDisplacementAtReceivers(self): - """ - Get the displacement for the x, y and z directions at all time step and all receivers coordinates - - Returns - -------- - displacementX : numpy array - Component X of the displacement - displacementY : numpy array - Component Y of the displacement - displacementZ : numpy array - Component Z of the displacement - """ - displacementX = self.getDisplacementAtReceivers("X") - displacementY = self.getDisplacementAtReceivers("Y") - displacementZ = self.getDisplacementAtReceivers("Z") - - return displacementX, displacementY, displacementZ - - - def resetWaveField(self, **kwargs): - """Reinitialize all displacement values on the Wavefield to zero in GEOSX""" - - self.geosx.get_wrapper("Solvers/"+self.name+"/indexSeismoTrace").value()[0] = 0 - meshName = self._getMeshName() - discretization = self._getDiscretization() - - nodeManagerPath = f"domain/MeshBodies/{meshName}/meshLevels/{discretization}/nodeManager/" - - if self.type == "ElasticSEM": - for component in ("x", "y", "z"): - for ts in ("nm1", "n", "np1"): - displacement = self.geosx.get_wrapper(nodeManagerPath+f"displacement{component}_{ts}").value() - displacement.set_access_level(pygeosx.pylvarray.MODIFIABLE) - - displacement.to_numpy()[:] = 0.0 - - elif self.type == "ElasticFirstOrderSEM": - component = ("x", "y", "z") - for c in component: - displacement_np1 = self.geosx.get_wrapper(nodeManagerPath+f"displacement{c}_np1").value() - displacement_np1.set_access_level(pygeosx.pylvarray.MODIFIABLE) - - displacement_np1.to_numpy()[:] = 0.0 - - prefix = self._getPrefixPath(**kwargs) - for i, c in enumerate(component): - for j in range(i, len(component)): - cc = c + component[j] - - sigma = self.solver.get_wrapper(prefix+f"stresstensor{cc}").value() - sigma.set_access_level(pygeosx.pylvarray.MODIFIABLE) - - sigma.to_numpy()[:] = 0.0 - - - def resetDisplacementAtReceivers(self): - """Reinitialize displacement values at receivers to 0 - """ - for component in ("X", "Y", "Z"): - displacement = self.solver.get_wrapper(f"displacement{component}Np1AtReceivers").value() - displacement.set_access_level(pygeosx.pylvarray.MODIFIABLE) - - displacement.to_numpy()[:] = 0.0 - - - def getWaveField( self ): - if self.useDAS: - return self.getDASSignalAtReceivers() - else: - return self.getAllDisplacementAtReceivers() - - - def getFullWaveFieldAtReceivers(self, comm): - print( "This method is not implemented yet" ) diff --git a/scripts/pygeosx/utilities/solvers/GeomechanicsSolver.py b/scripts/pygeosx/utilities/solvers/GeomechanicsSolver.py deleted file mode 100644 index 7e21fb46f14..00000000000 --- a/scripts/pygeosx/utilities/solvers/GeomechanicsSolver.py +++ /dev/null @@ -1,104 +0,0 @@ -# ------------------------------------------------------------------------------------------------------------ -# SPDX-License-Identifier: LGPL-2.1-only -# -# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC -# Copyright (c) 2018-2024 Total, S.A -# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University -# Copyright (c) 2023-2024 Chevron -# Copyright (c) 2019- GEOS/GEOSX Contributors -# Copyright (c) 2019- INRIA project-team Makutu -# All rights reserved -# -# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. -# ------------------------------------------------------------------------------------------------------------ - -from .Solver import Solver - - -class GeomechanicsSolver(Solver): - """ - Geomechanics solver object containing methods to run geomechanics simulations in GEOS - - Attributes - ----------- - xml : XML - XML object containing parameters for GEOSX initialization - initialDt : float - Time step for the simulation - maxTime : float - End time of simulation - name : str - Solver name - type : str - Type of solver - Default is None - geosxArgs : GeosxArgs - Object containing GEOSX launching options - geosx : pygeosx.Group - pygeosx initialize instance - alreadyInitialized : bool - Flag indicating if the initial conditions have been applied yet - firstGeosxInit : bool - Flag for initialize or reinitialize - collectionTargets : list - Output targets for geosx - hdf5Targets : list - HDF5 output targets for geosx - vtkTargets : list - VTK output targets for geosx - """ - def __init__(self, - dt=None, - maxTime=None, - **kwargs): - """ - Parameters - ----------- - initialDt : float - Initial time step \ - Default is None - maxTime : float - End time of simulation \ - Default is None - """ - super().__init__(**kwargs) - - self.dt = dt - self.maxTime = maxTime - - - def _setTimeVariables(self): - """Set the time variables attributes""" - # Set up variables from xml - events = self.xml.events - - if self.maxTime is None: - self.maxTime = float(events["maxTime"]) - else: - self.updateTimeVariable("maxTime") - - if self.dt is None: - for event in events["PeriodicEvent"]: - if isinstance(event, dict): - poroName = "poromechanicsSolver" - if event["target"] == "/Solvers/" + poroName: - self.dt = float(event['forceDt']) - else: - if event == "target" and events["PeriodicEvent"]["target"] == "/Solvers/" + self.name: - self.dt = float(events["PeriodicEvent"]["forceDt"]) - else: - self.updateTimeVariable("dt") - - - def updateTimeVariable(self, variable): - """Overwrite a time variable in GEOS""" - if variable == "maxTime": - assert hasattr(self, "maxTime") - self.geosx.get_wrapper("Events/maxTime").value()[0] = self.maxTime - elif variable == "dt": - assert hasattr(self, "dt") - self.geosx.get_wrapper("Events/solverApplications/forceDt").value()[0] - - - def initialize( self, rank=0, xml=None ): - super().initialize( rank, xml, stype="SinglePhasePoromechanics" ) diff --git a/scripts/pygeosx/utilities/solvers/ReservoirSolver.py b/scripts/pygeosx/utilities/solvers/ReservoirSolver.py deleted file mode 100644 index a6489d7f794..00000000000 --- a/scripts/pygeosx/utilities/solvers/ReservoirSolver.py +++ /dev/null @@ -1,216 +0,0 @@ -# ------------------------------------------------------------------------------------------------------------ -# SPDX-License-Identifier: LGPL-2.1-only -# -# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC -# Copyright (c) 2018-2024 Total, S.A -# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University -# Copyright (c) 2023-2024 Chevron -# Copyright (c) 2019- GEOS/GEOSX Contributors -# Copyright (c) 2019- INRIA project-team Makutu -# All rights reserved -# -# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. -# ------------------------------------------------------------------------------------------------------------ - -import numpy as np - -from .Solver import Solver - - -class ReservoirSolver(Solver): - """ - Reservoir solver object containing methods to run reservoir simulations in GEOS - - Attributes - ----------- - xml : XML - XML object containing parameters for GEOSX initialization - initialDt : float - Time step for the simulation - maxTime : float - End time of simulation - name : str - Solver name - type : str - Type of solver - Default is None - geosxArgs : GeosxArgs - Object containing GEOSX launching options - geosx : pygeosx.Group - pygeosx initialize instance - alreadyInitialized : bool - Flag indicating if the initial conditions have been applied yet - firstGeosxInit : bool - Flag for initialize or reinitialize - collectionTargets : list - Output targets for geosx - hdf5Targets : list - HDF5 output targets for geosx - vtkTargets : list - VTK output targets for geosx - """ - def __init__(self, - initialDt=None, - maxTime=None, - **kwargs): - """ - Parameters - ----------- - initialDt : float - Initial time step \ - Default is None - maxTime : float - End time of simulation \ - Default is None - """ - super().__init__(**kwargs) - - self.initialDt = initialDt - self.maxTime = maxTime - - self.isCoupled = kwargs.get("coupled", False) - self.dtSeismic4D = None - - - def _setTimeVariables(self): - """Set the time variables attributes""" - # Set up variables from xml - events = self.xml.events - outputs = self.xml.outputs - - if self.isCoupled: - if self.dtSeismic4D is None: - for event in events["PeriodicEvent"]: - if event["name"] == "seismic4D": - self.dtSeismic4D = float(event["timeFrequency"]) - else: - self.updateTimeVariable("dtSeismic4D") - - if self.maxTime is None: - self.maxTime = float(events["maxTime"]) - else: - self.updateTimeVariable("maxTime") - - fvm = self.xml.solvers[self.type] - if self.initialDt is None: - for k, v in fvm.items(): - if k == "initialDt": - self.initialDt = np.array(v, dtype=float) - else: - self.updateTimeVariable("initialDt") - - - def updateTimeVariable(self, variable): - """Overwrite a time variable in GEOS""" - if variable == "maxTime": - assert hasattr(self, "maxTime") - self.geosx.get_wrapper("Events/maxTime").value()[0] = self.maxTime - elif variable == "initialDt": - assert hasattr(self, "initialDt") - self.geosx.get_wrapper(f"/Solvers/{self.name}/initialDt").value()[0] = self.initialDt - elif variable == "dtSeismic4D": - assert hasattr(self, "dtSeismic4D") - self.geosx.get_wrapper("Events/seismic4D/timeFrequency").value()[0] = self.dtSeismic4D - - - def execute(self, time): - """ - Do one solver iteration - - Parameters - ---------- - time : float - Current time of simulation - dt : float - Timestep - """ - self.solver.execute(time, self.initialDt) - - - def getTimeStep(self): - """ - Get the value of `initialDt` variable from GEOS - - Returns - -------- - float - initialDt value - """ - return self.solver.get_wrapper("initialDt").value()[0] - - - def updateTimeStep(self): - """Update the attribute value with the one from GEOS""" - self.initialDt = self.getTimeStep() - - - def getPressure(self, **kwargs): - """ - Get the local pressure - - Returns - -------- - pressure : numpy array - Local pressure - """ - pressure = self.getField("pressure", **kwargs) - - return pressure - - - def getDeltaPressure(self, **kwargs): - """ - Get the local delta pressure - - Returns - -------- - deltaPressure : numpy array - Local delta pressure - """ - deltaPressure = self.getField("deltaPressure", **kwargs) - - return deltaPressure - - - def getPhaseVolumeFractionGas(self, **kwargs): - """ - Get the local gas phase volume fraction - - Returns - -------- - phaseVolumeFractionGas : numpy array - Local gas phase volume fraction - """ - phaseVolumeFraction = self.getField("phaseVolumeFraction", **kwargs) - phaseVolumeFractionGas = np.ascontiguousarray(phaseVolumeFraction[:,0]) - - return phaseVolumeFractionGas - - - def getPhaseVolumeFractionWater(self, **kwargs): - """ - Get the local water phase volume fraction - - Returns - -------- - phaseVolumeFractionWater : numpy array - Local water phase volume fraction - """ - phaseVolumeFraction = self.getField("phaseVolumeFraction", **kwargs) - phaseVolumeFractionWater = np.ascontiguousarray(phaseVolumeFraction[:,1]) - - return phaseVolumeFractionWater - - - def getRockPorosity(self, **kwargs): - """ - Get the local rock porosity - - Returns - -------- - rockPorosity : numpy array - Local rock porosity - """ - rockPorosity = self.getField("rockPorosity_referencePorosity", **kwargs) - - return rockPorosity diff --git a/scripts/pygeosx/utilities/solvers/Solver.py b/scripts/pygeosx/utilities/solvers/Solver.py deleted file mode 100644 index a5241321fc2..00000000000 --- a/scripts/pygeosx/utilities/solvers/Solver.py +++ /dev/null @@ -1,697 +0,0 @@ -# ------------------------------------------------------------------------------------------------------------ -# SPDX-License-Identifier: LGPL-2.1-only -# -# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC -# Copyright (c) 2018-2024 Total, S.A -# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University -# Copyright (c) 2023-2024 Chevron -# Copyright (c) 2019- GEOS/GEOSX Contributors -# Copyright (c) 2019- INRIA project-team Makutu -# All rights reserved -# -# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. -# ------------------------------------------------------------------------------------------------------------ - -import os -import sys -import numpy as np - -import pygeosx -from ..input.Xml import XML -from ..input.GeosxArgs import GeosxArgs - -from mpi4py import MPI - -class Solver: - """ - Solver class containing the main methods of a GEOS solver - """ - - def __init__(self, **kwargs): - self.alreadyInitialized = False - self.type = None - - argv = kwargs.get("geosx_argv", sys.argv) - self.geosxArgs = GeosxArgs(argv) - self.xml = None - - - def initialize(self, rank=0, xml=None, **kwargs): - """Initialization or reinitialization of GEOSX - - Parameters - ---------- - rank : int - Process rank - xml : XML - XML object containing parameters for GEOSX initialization. - Only required if not set in the __init__ OR if different from it - """ - if xml: - self.updateXml(xml) - else: - if self.xml is None: - try: - self.xml = XML(self.geosxArgs.options["xml"]) - except: - raise ValueError("You need to provide a xml input file") - - - if not self.alreadyInitialized: - # if GEOS is UNINITIALIZED - if self.getGEOSState() == 0: - self.geosx = pygeosx.initialize(rank, self.geosxArgs.getCommandLine()) - self.alreadyInitialized = True - - # elif GEOS is INITIALIZED OR READY TO RUN - elif self.getGEOSState() in (1, 2): - self.geosx = pygeosx.reinit(self.geosxArgs.getCommandLine()) - self.alreadyInitialized = True - - # else if COMPLETED state - else: - print(f"The current state of GEOS does not allow for initialization\nCurrent state: {self.getGEOSState()}") - - self.name = self._getName() - stype = kwargs.get( "stype", None ) - self._setSolverGroup( stype ) - - # Check all time variables are set/ set them from xml - self._setTimeVariables() - - # Set the outputs collections/targets - self.__setOutputs() - - - def _setSolverGroup( self, stype=None ): - if stype is None: - if self.name is not None: - if isinstance( self.name, str ): - self.solver = self.geosx.get_group( "/Solvers/" + self.name ) - else: - name = self._getName( stype=stype ) - self.solver = self.geosx.get_group( "/Solvers/" + name ) - - - def getGEOSState(self): - """ - Return the current GEOS state - - Returns - --------- - int - GEOS state - 0 : UNINITIALIZED - 1 : INITIALIZED - 2 : READY TO RUN - 3 : COMPLETED - """ - return pygeosx.getState() - - - def _setTimeVariables(self): - """Initialize the time variables. Specific to each solver""" - pass - - - def __setOutputs(self): - if hasattr(self.xml, "outputs"): - outputs = self.xml.outputs - self.__setOutputTargets(outputs) - - self.collections = [] - self.hdf5Outputs = [] - self.vtkOutputs = [] - - if not outputs == None: - # Set the collections - for target in self.collectionTargets: - self.collections.append(self.geosx.get_group(target)) - - for target in self.hdf5Targets: - self.hdf5Outputs.append(self.geosx.get_group(target)) - - for target in self.vtkTargets: - self.vtkOutputs.append(self.geosx.get_group(target)) - - - def __setOutputTargets(self, outputs): - """ - Set the list of outputs targets - - Parameters - ----------- - outputs : dict - Dictionnary extracted from the xml input file - """ - self.collectionTargets = [] - self.hdf5Targets = [] - self.vtkTargets = [] - - if outputs: - if isinstance(list(outputs.values())[0], list): - if "TimeHistory" in outputs.keys(): - for hdf5 in outputs["TimeHistory"]: - self.collectionTargets.append(hdf5['sources'].strip("{} ")) - self.hdf5Targets.append("Outputs/"+hdf5['name']) - - if "VTK" in outputs.keys(): - for vtk in outputs["VTK"]: - self.vtkTargets.append("Outputs/"+vtk['name']) - - else: - if "TimeHistory" in list(outputs.keys()): - hdf5 = outputs["TimeHistory"] - self.collectionTargets.append(hdf5['sources'].strip("{} ")) - self.hdf5Targets.append("Outputs/"+hdf5['name']) - - if "VTK" in list(outputs.keys()): - vtk = outputs["VTK"] - self.vtkTargets.append("Outputs/"+vtk['name']) - - - def _getType(self): - """ - Set the type of solver given in the xml 'Solvers' block - - Raises - ------- - ValueError : if no solver is provided in the XML - """ - if self.xml is not None: - typesOfSolvers = self.xml.getSolverType() - - if len( typesOfSolvers ) == 1: - self.type = typesOfSolvers[0] - elif len( typesOfSolvers ) > 1: - self.type = typesOfSolvers - else: - raise ValueError("You must provide a Solver in the XML input file") - - - def _getName(self, stype=None): - """ - Get the solver 'name' attribute from the xml - - Returns - ------- - str or list of str - Solver name from the xml \ - List of solvers name if several solvers in xml - """ - if self.xml is not None: - if stype is None: - if self.type is None: - self._getType() - stype = self.type - - # Check only one type of solver - if isinstance(stype, str): - return self.xml.solvers[stype]["name"] - - elif isinstance( stype, list ): - return [ self.xml.solvers[solvertype]["name"] for solvertype in stype ] - - - def _getMeshName(self): - """ - Get the mesh 'name' attribute from the xml - - Returns - ------- - str - Mesh name from the xml - """ - if self.xml is not None: - meshes = [m for m in self.xml.mesh] - if len(meshes) <= 1: - return self.xml.mesh[meshes[0]]["name"] - - - def _getDiscretization(self): - """Get discretization from the XML - - Returns - -------- - discretization : str - Name of the discretization method - """ - if self.xml is not None: - if self.type is None: - self._getType() - - if isinstance(self.type, str): - return self.xml.solvers[self.type]["discretization"] - elif isinstance(self.type, list): - return [self.xml.solvers[solverType]["discretization"] for solverType in self.type] - - - def _getTargetRegion(self): - """ - Get the target region name from the xml - - Returns - ------- - str - target region from the xml - """ - if self.xml is not None: - if self.type is None: - self._getType() - - if isinstance(self.type, str): - targetRegionRaw = self.xml.solvers[self.type]["targetRegions"] - targetRegion = targetRegionRaw.strip("{ }").split(",") - - if len(targetRegion) <= 1: - return targetRegion[0] - - - def _getCellBlock(self): - """ - Get the cell blocks names from the xml - - Returns - ------- - str - cell blocks from the xml - """ - if self.xml is not None: - cellElementRegion = self.xml.elementRegions["CellElementRegion"][0] - cellBlocks = cellElementRegion["cellBlocks"].strip("{ }").split(",") - - if len(cellBlocks) <= 1: - return cellBlocks[0] - - - def reinitSolver(self): - """Reinitialize Solver""" - self.solver.reinit() - - - def applyInitialConditions(self): - """Apply the initial conditions after GEOS (re)initialization""" - if self.getGEOSState() == 1: - pygeosx.apply_initial_conditions() - - - - def finalize(self): - """Terminate GEOSX""" - pygeosx._finalize() - - - def updateXml(self, xml): - """ - Update XML - - Parameters - ----------- - xml : XML - XML object corresponding to GEOSX input - """ - self.xml = xml - - if self.geosxArgs.updateArg("xml", xml.filename): - self.alreadyInitialized = False - - - def updateHdf5OutputsName(self, directory, filenames, reinit=False): - """ - Overwrite GEOSX hdf5 Outputs paths that have been read in the XML. - - Parameters - ---------- - list_of_output : list of str - List of requested output paths - reinit : bool - Perform reinitialization or not. Must be set to True if called after applyInitialConditions() - """ - - if not len(self.hdf5Outputs): - raise ValueError("No HDF5 Outputs specified in XML.") - else: - for i in range(len(filenames)): - os.makedirs(directory, exist_ok=True) - - self.hdf5Outputs[i].setOutputName(os.path.join(directory, filenames[i])) - if reinit: - self.hdf5Outputs[i].reinit() - - - def updateVtkOutputsName(self, directory): - """ - Overwrite GEOSX vtk Outputs paths that have been read in the XML. - - Parameters - ---------- - list_of_output : list of str - List of vtk output paths - reinit : bool - Perform reinitialization or not. Must be set to True if called after applyInitialConditions() - """ - if not len(self.vtkOutputs): - pass - else: - self.vtkOutputs[0].setOutputDir(directory) - - - def execute(self, time): - """ - Do one solver iteration - - Parameters - ---------- - time : float - Current time of simulation - """ - - self.solver.execute(time, self.dt) - - - def cleanup(self, time): - """ - Finalize simulation. Also triggers write of leftover seismogram data - - Parameters - ---------- - time : float - Current time of simulation - """ - self.solver.cleanup(time) - - - def outputVtk(self, time): - """ - Trigger the VTK output - - Parameters - ---------- - time : float - Current time of simulation - """ - for vtkOutput in self.vtkOutputs: - vtkOutput.output(time, self.dt) - - - def _getPrefixPath(self, targetRegion=None, meshName=None, cellBlock=None): - """ - Return the prefix path to get wrappers or fields in GEOS - - Parameters - ----------- - targetRegion : str, optional - Name of the target Region \ - Default value is taken from the xml - meshName : str, optional - Name of the mesh \ - Default value is taken from the xml - cellBlock : str, optional - Name of the cell blocks \ - Default value is taken from the xml - - Returns - ------- - prefix : str - Prefix path - - Raises - ------- - AssertionError : if the variables 'targetRegion', 'meshName' \ - or `cellBlock` have multiple or no values - """ - if targetRegion is None: - targetRegion = self._getTargetRegion() - if meshName is None: - meshName = self._getMeshName() - if cellBlock is None: - cellBlock = self._getCellBlock() - - discretization=self._getDiscretization() - if discretization is None: - discretization="Level0" - assert None not in (targetRegion, meshName, cellBlock, discretization), "No values or multiple values found for `targetRegion`, `meshName` and `cellBlock` arguments" - - prefix = os.path.join("/domain/MeshBodies", meshName, "meshLevels", discretization, "ElementRegions/elementRegionsGroup", targetRegion, "elementSubRegions", cellBlock, "") - return prefix - - - def getField(self, fieldName, **kwargs): - """ - Get the requested field as numpy array - - Parameters - ----------- - fieldName : str - Name of the field in GEOSX - - Returns - ------- - field : np.array - Field requested - """ - prefix = self._getPrefixPath(**kwargs) - field = self.solver.get_wrapper(prefix+fieldName).value() - - return field.to_numpy() - - - def getElementCenter(self, filterGhost=False, **kwargs): - """ - Get element center position as numpy array - - Returns - ------- - elementCenter : array-like - Element center coordinates - """ - elementCenter = self.getField("elementCenter", **kwargs) - - if filterGhost: - elementCenter = self.filterGhostRank(elementCenter, **kwargs) - - return elementCenter - - - def getElementCenterZ(self, **kwargs): - """ - Get the z coordinate of the element center - - Returns - ------- - elementCenterZ : array-like - Element center z coordinates - """ - elementCenter = self.getField("elementCenter", **kwargs) - elementCenterZ = np.ascontiguousarray(elementCenter[:,2]) - - return elementCenterZ - - - def getGhostRank(self, **kwargs): - """ - Get the local ghost ranks - - Returns - ------- - ghostRank : array-like - Local ghost ranks - """ - ghostRank = self.getField("ghostRank", **kwargs) - - return ghostRank - - - def getLocalToGlobalMap(self, filterGhost=False, **kwargs): - """ - Get the local rank element id list - - Returns - ------- - Numpy Array : Array containing the element id list for the local rank - """ - localToGlobalMap = self.getField("localToGlobalMap", **kwargs) - - if filterGhost: - localToGlobalMap = self.filterGhostRank(localToGlobalMap, **kwargs) - - return localToGlobalMap - - - def gatherField(self, field, comm, root=0, **kwargs): - """ - Gather a full GEOS field from all local ranks - - Parameters - ----------- - field : numpy array - Local field - comm : MPI.COMM_WORLD - MPI communicator - root : int - MPI rank used for the gather \ - Default is rank 0 - """ - assert isinstance(root, int) - assert root < comm.Get_size() - - rank = comm.Get_rank() - - ghostRank = self.getGhostRank(**kwargs) - localToGlobalMap = self.getLocalToGlobalMap(**kwargs) - - # Prepare buffer - nlocalElements = ghostRank.shape[0] - nmax = np.zeros( 1 ) - nmax[0] = np.max( localToGlobalMap ) # max global number of elements - - comm.Barrier() - comm.Allreduce( MPI.IN_PLACE, nmax, op=MPI.MAX ) - ntot = round( nmax[0] + 1 ) - - if rank != root: - fullField = None - nrcv = nlocalElements - comm.send(nrcv, dest=root, tag=1) - comm.Send(field, dest=root, tag=2) - comm.Send(ghostRank, dest=root, tag=3) - comm.Send(localToGlobalMap, dest=root, tag=4) - - else: - fullField = np.full( (ntot), fill_value=np.nan ) - jj = np.where( ghostRank < 0 )[0] - fullField[localToGlobalMap[jj]] = field[jj] - - for r in range( comm.Get_size() ): - if r != root: - nrcv = comm.recv(source=r, tag=1) - - fieldRcv = np.zeros(nrcv, dtype=np.float64) - ghostRankRcv = np.zeros(nrcv, dtype=np.int32) - localToGlobalMapRcv = np.zeros(nrcv, dtype=np.int64) - - comm.Recv(fieldRcv, source=r, tag=2) - comm.Recv(ghostRankRcv, source=r, tag=3) - comm.Recv(localToGlobalMapRcv, source=r, tag=4) - - jj = np.where ( ghostRankRcv < 0 )[0] - - fullField[ localToGlobalMapRcv[jj]] = fieldRcv[jj] - comm.Barrier() - return fullField, ntot - - - def bcastField( self, fullField, comm, root=0, **kwargs ): - """ - Broadcast a field to local ranks with GEOS local to global map - - Parameters - ----------- - fullField : numpy array - Full field - comm : MPI.COMM_WORLD - MPI communicator - root : int - MPI rank used for the gather \ - Default is rank 0 - - Returns - -------- - field : numpy array - Local field - """ - rank = comm.Get_rank() - size = comm.Get_size() - - ghostRank = self.getGhostRank( **kwargs ) - localToGlobalMap = self.getLocalToGlobalMap( **kwargs ) - nlocalElements = ghostRank.shape[0] - - field = np.zeros( nlocalElements ) - - if rank == root: - jj = np.where(ghostRank < 0)[0] - field[jj] = fullField[localToGlobalMap[jj]] - - for r in range( size ): - if r != root: - nrcv = comm.recv( source=r, tag=1 ) - fieldRcv = np.zeros( nrcv, dtype=np.float64 ) - ghostRankRcv = np.zeros( nrcv, dtype=np.int32 ) - localToGlobalMapRcv = np.zeros( nrcv, dtype=np.int64 ) - - comm.Recv( ghostRankRcv, r, 3 ) - comm.Recv( localToGlobalMapRcv, r, 4 ) - - jj = np.where(ghostRankRcv < 0)[0] - fieldRcv[jj] = fullField[localToGlobalMapRcv[jj]] - - comm.Send( fieldRcv, dest=r, tag=100+r ) - - else: - nrcv = nlocalElements - comm.send( nrcv, root, 1 ) - comm.Send( ghostRank, root, 3 ) - comm.Send( localToGlobalMap, root, 4 ) - - comm.Recv( field, source=root, tag=100+rank ) - - return field - - - def filterGhostRank(self, field, **kwargs): - """ - Filter the ghost rank from a GEOS field - - Parameters - ----------- - field : numpy array - Field to filter - - Returns - ------- - field : numpy array - Filtered field - """ - ghostRank = self.getGhostRank(**kwargs) - ind = np.where(ghostRank<0)[0] - - return field[ind] - - - def getWrapper(self, path): - """ - Get the GEOS wrapper - - Parameters - ----------- - path : str - GEOS path - - Returns - -------- - Requested wrapper - """ - if hasattr(self, "solver"): - wrapper = self.solver.get_wrapper(path) - - return wrapper - - - def getGroup(self, path): - """ - Get the GEOS group - - Parameters - ----------- - path : str - GEOS path - - Returns - -------- - Group of the path requested - """ - if hasattr(self, "solver"): - group = self.solver.get_group(path) - - return group diff --git a/scripts/pygeosx/utilities/solvers/WaveSolver.py b/scripts/pygeosx/utilities/solvers/WaveSolver.py deleted file mode 100644 index b22f5a6187a..00000000000 --- a/scripts/pygeosx/utilities/solvers/WaveSolver.py +++ /dev/null @@ -1,520 +0,0 @@ -# ------------------------------------------------------------------------------------------------------------ -# SPDX-License-Identifier: LGPL-2.1-only -# -# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC -# Copyright (c) 2018-2024 Total, S.A -# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University -# Copyright (c) 2023-2024 Chevron -# Copyright (c) 2019- GEOS/GEOSX Contributors -# Copyright (c) 2019- INRIA project-team Makutu -# All rights reserved -# -# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. -# ------------------------------------------------------------------------------------------------------------ - -from scipy.fftpack import fftfreq, ifft, fft -import numpy as np -import pygeosx - -from .Solver import Solver - -class WaveSolver(Solver): - """ - WaveSolver Object containing methods useful for simulation using wave solvers in GEOS - - Attributes - ----------- - dt : float - Time step for simulation - minTime : float - Min time to consider - maxTime : float - End time to consider - dtSeismo : float - Time step to save pressure for seismic trace - minTimeSim : float - Starting time of simulation - maxTimeSim : float - End Time of simulation - dtWaveField : float - Time step to save fields - sourceType : str - Type of source - sourceFreq : float - Frequency of the source - name : str - Solver name - type : str - Type of solver - Default is None - geosxArgs : GeosxArgs - Object containing GEOSX launching options - geosx : pygeosx instance - - alreadyInitialized : bool - Flag indicating if the initial conditions have been applied yet - firstGeosxInit : bool - Flag for initialize or reinitialize - collectionTargets : list - Output targets for geosx - hdf5Targets : list - HDF5 output targets for geosx - vtkTargets : list - VTK output targets for geosx - """ - def __init__(self, - dt=None, - minTime=0, - maxTime=None, - dtSeismo=None, - dtWaveField=None, - sourceType=None, - sourceFreq=None, - **kwargs): - """ - Parameters - ---------- - dt : float - Time step for simulation - minTime : float - Starting time of simulation - Default is 0 - maxTime : float - End Time of simulation - dtSeismo : float - Time step to save pressure for seismic trace - dtWaveField : float - Time step to save fields - sourceType : str - Type of source - Default is None - sourceFreq : float - Frequency of the source - Default is None - kwargs : keyword args - geosx_argv : list - GEOSX arguments or command line as a splitted line - """ - super().__init__(**kwargs) - - self.name = None - - self.dt = dt - self.minTime = minTime - self.maxTime = maxTime - - self.minTimeSim = minTime - self.maxTimeSim = maxTime - - self.dtSeismo = dtSeismo - - self.sourceType = sourceType - self.sourceFreq = sourceFreq - - self.dtWaveField = dtWaveField - - - def __repr__(self): - string_list = [] - string_list.append("Solver type : " + type(self).__name__ + "\n") - string_list.append("dt : " + str(self.dt) + "\n") - string_list.append("maxTime : " + str(self.maxTime) + "\n") - string_list.append("dtSeismo : " + str(self.dtSeismo) + "\n") - string_list.append("Outputs : " + str(self.hdf5Targets) + "\n" + str(self.vtkTargets) + "\n") - rep = "" - for string in string_list: - rep += string - - return rep - - - def _setTimeVariables(self): - """Initialize the time variables""" - if hasattr(self.xml, "events"): - events = self.xml.events - if self.dt is None: - for event in events["PeriodicEvent"]: - if isinstance(event, dict): - if event["target"] == "/Solvers/" + self.name: - self.dt = float(event['forceDt']) - else: - if event == "target" and events["PeriodicEvent"]["target"] == "/Solvers/" + self.name: - self.dt = float(events["PeriodicEvent"]["forceDt"]) - else: - self.updateTimeVariable("dt") - - if self.maxTime is None: - self.maxTime = float(events["maxTime"]) - self.maxTimeSim = self.maxTime - else: - self.updateTimeVariable("maxTime") - - if self.dtSeismo is None: - if self.type is None: - self._getType() - - solverdict = self.xml.solvers[self.type] - for k, v in solverdict.items(): - if k == "dtSeismoTrace": - self.dtSeismo = float(v) - else: - self.updateTimeVariable("dtSeismo") - - assert None not in (self.dt, self.dtSeismo, self.maxTime) - - - def _setSourceProperties(self): - """Set the frequency and type of source""" - if self.sourceFreq is None: - if self.type is None: - self._getType() - solverdict = self.xml.solvers[self.type] - for k, v in solverdict.items(): - if k == "timeSourceFrequency": - self.sourceFreq = v - - if self.sourceType is None: - if hasattr(self.xml, "events"): - events = self.xml.events - try: - for event in events["PeriodicEvent"]: - if isinstance(event, dict): - if event["target"] == "/Solvers/" + self.name: - self.sourceType = "ricker" + event['rickerOrder'] - else: - if event == "target" and events["PeriodicEvent"]["target"] == "/Solvers/" + self.name: - self.sourceType = "ricker" + events["PeriodicEvent"]["rickerOrder"] - except: - self.sourceType = "ricker2" - - - def initialize(self, rank=0, xml=None): - """ - Initialization or reinitialization of GEOSX - - Parameters - ---------- - rank : int - Process rank - xml : XML - XML object containing parameters for GEOSX initialization. - Only required if not set in the __init__ OR if different from it - """ - super().initialize(rank, xml) - self._setSourceProperties() - - - def updateTimeStep(self, dt): - """ - Update the solver time step - - Parameters - ---------- - dt : double - Time step - """ - self.dt = dt - - - def updateTimeVariable(self, timeVariable): - """ - Overwrite a GEOS time variable - - Parameters - ---------- - timeVariable : str - Name of the time variable to update - """ - if timeVariable == "maxTime": - assert hasattr(self, "maxTime") - self.geosx.get_wrapper("Events/maxTime").value()[0] = self.maxTime - - elif timeVariable == "minTime": - assert hasattr(self, "minTime") - self.geosx.get_wrapper("Events/minTime").value()[0] = self.minTime - - elif timeVariable == "dt": - assert hasattr(self, "dt") - self.geosx.get_wrapper("Events/solverApplications/forceDt").value()[0] = self.dt - - elif timeVariable == "dtSeismo": - assert hasattr(self, "dtSeismo") - self.geosx.get_wrapper("/Solvers/"+self.name+"/dtSeismoTrace").value()[0] = self.dtSeismo - - - def updateSourceFrequency(self, freq): - """ - Overwrite GEOSX source frequency - - Parameters - ---------- - freq : float - Frequency of the source in Hz - """ - self.geosx.get_wrapper("/Solvers/"+self.name+"/timeSourceFrequency").value()[0] = freq - self.sourceFreq = freq - - - - def updateSourceAndReceivers(self, sourcesCoords=[], receiversCoords=[]): - """ - Update sources and receivers positions in GEOS - - Parameters - ---------- - sourcesCoords : list - List of coordinates for the sources - receiversCoords : list - List of coordinates for the receivers - """ - src_pos_geosx = self.solver.get_wrapper( "sourceCoordinates" ).value() - src_pos_geosx.set_access_level( pygeosx.pylvarray.RESIZEABLE ) - - rcv_pos_geosx = self.solver.get_wrapper( "receiverCoordinates" ).value() - rcv_pos_geosx.set_access_level( pygeosx.pylvarray.RESIZEABLE ) - - src_pos_geosx.resize_all(( len( sourcesCoords ), 3 )) - if len( sourcesCoords ) == 0: - src_pos_geosx.to_numpy()[:] = np.zeros(( 0, 3 )) - else: - src_pos_geosx.to_numpy()[:] = sourcesCoords[:] - - - rcv_pos_geosx.resize_all(( len( receiversCoords ), 3 )) - if len( receiversCoords ) == 0: - rcv_pos_geosx.to_numpy()[:] = np.zeros(( 0, 3 )) - else: - rcv_pos_geosx.to_numpy()[:] = receiversCoords[:] - - self.solver.reinit() - - - def evaluateSource(self): - """ - Evaluate source and update on GEOS - Only ricker order {0 - 4} accepted - """ - sourceTypes = ("ricker0", "ricker1", "ricker2", "ricker3", "ricker4") - assert self.sourceType in sourceTypes, f"Only {sourceTypes} are allowed" - - f0 = self.sourceFreq - delay = 1.0 / f0 - alpha = - ( f0 * np.pi )**2 - - nsamples = int( round( ( self.maxTime - self.minTime ) / self.dt )) + 1 - sourceValue = np.zeros(( nsamples, 1 )) - - order = int( self.sourceType[-1] ) - sgn = ( -1 )**( order + 1 ) - - time = self.minTime - for nt in range(nsamples): - - if self.minTime <= - 1.0 / f0: - tmin = - 2.9 / f0 - tmax = 2.9 / f0 - time_d = time - - else: - time_d = time - delay - tmin = 0.0 - tmax = 2.9 / f0 - - if (time > tmin and time < tmax) or ( self.minTime < - 1 / f0 and time == tmin ): - gaussian = np.exp( alpha * time_d**2) - - if order == 0: - sourceValue[nt, 0] = sgn * gaussian - - elif order == 1: - sourceValue[nt, 0] = sgn * ( 2 * alpha * time_d ) * gaussian - - elif order == 2: - sourceValue[nt, 0] = sgn * ( 2 * alpha + 4 * alpha**2 * time_d**2 ) * gaussian - - elif order == 3: - sourceValue[nt, 0] = sgn * ( 12 * alpha**2 * time_d + 8 * alpha**3 * time_d**3 ) * gaussian - - elif order == 4: - sourceValue[nt, 0] = sgn * ( 12 * alpha**2 + 48 * alpha**3 * time_d**2 + 16 * alpha**4 * time_d**4 ) * gaussian - - time += self.dt - - self.updateSourceFrequency(self.sourceFreq) - self.updateSourceValue(sourceValue) - self.sourceValue = sourceValue - - - def updateSourceValue(self, value): - """ - Update the value of the source in GEOS - - Parameters - ---------- - value : array/list - List/array containing the value of the source at each time step - """ - src_value = self.solver.get_wrapper("sourceValue").value() - src_value.set_access_level(pygeosx.pylvarray.RESIZEABLE) - - src_value.resize_all(value.shape) - src_value.to_numpy()[:] = value[:] - - self.maxTimeSim = ( value.shape[0] - 1 ) * self.dt - self.geosx.get_wrapper("Events/minTime").value()[0] = self.minTime - self.sourceValue = value[:] - - - def filterSource(self, fmax): - """ - Filter the source value and give the value to GEOSX. Note that is can also modify the start and end time of simulation to avoid discontinuity. - - Parameters - ----------- - fmax : float/string - Max frequency of the source wanted. The source then have frequencies in the interval [0,fmax+1] - """ - if str(fmax) == "all": - return - - minTime = self.minTime - maxTime = self.maxTime - dt = self.dt - f0 = self.sourceFreq - - sourceValue = self.sourceValue - - pad = int(round(sourceValue.shape[0]/2)) - n = sourceValue.shape[0] + 2 * pad - - tf = fftfreq(n, dt) - y_fft = np.zeros((n,sourceValue.shape[1]), dtype="complex_") - y = np.zeros(y_fft.shape, dtype="complex_") - - for i in range(y_fft.shape[1]): - y_fft[pad:n-pad,i] = sourceValue[:,i] - y_fft[:,i] = fft(y_fft[:,i])# Perform fourier transform - - isup = np.where(tf>=fmax)[0] - imax = np.where(tf[isup]>=fmax+1)[0][0] - i1 = isup[0] - i2 = isup[imax] - - iinf = np.where(tf<=-fmax)[0] - imin = np.where(tf[iinf]<=-fmax-1)[0][-1] - - i3 = iinf[imin] - i4 = iinf[-1] - - for i in range(y_fft.shape[1]): - y_fft[i1:i2,i] = np.cos((isup[0:imax] - i1)/(i2-i1) * np.pi/2)**2 * y_fft[i1:i2,i] - y_fft[i3:i4,i] = np.cos((iinf[imin:-1] - i4)/(i3-i4) * np.pi/2)**2 * y_fft[i3:i4,i] - y_fft[i2:i3,i] = 0 - - for i in range(y.shape[1]): - y[:,i] = ifft(y_fft[:,i])# Perform inverse fourier transform - - it0 = int(round(abs(minTime/dt))) + pad - d = int(round(1/f0/dt)) - - i1 = max(it0 - 4*d, 0) - i2 = int(round(i1 + d/4)) - - i4 = min(n,n - pad + 4*d) - i3 = int(round(i4 - d/4)) - - for i in range(y.shape[1]): - y[i1:i2,i] = np.cos((np.arange(i1,i2) - i2)/(i2-i1) * np.pi/2)**2 * y[i1:i2,i] - y[i3:i4,i] = np.cos((np.arange(i3,i4) - i3)/(i4-i3) * np.pi/2)**2 * y[i3:i4,i] - y[max(i1-d,0):i1,i] = 0.0 - y[i4:min(i4+d,n),i] = 0.0 - - - t = np.arange(minTime-pad*dt, maxTime+pad*dt+dt/2, dt) - - self.updateSourceValue(np.real(y[max(i1-d,0):min(i4+d,n),:])) - self.minTimeSim = t[max(i1-d,0)] - self.maxTimeSim = t[min(i4+d,n-1)] - self.geosx.get_wrapper("Events/minTime").value()[0] = self.minTimeSim - self.sourceValue = np.real(y[max(i1-d,0):min(i4+d,n),:]) - - - def updateVelocityModel(self, vel, velocityName, **kwargs): - """ - Update velocity value in GEOS - - Parameters - ---------- - vel : float/array - Value(s) for velocity field - velocityName : str - Name of the velocity array in GEOS - """ - prefix = self._getPrefixPath(**kwargs) - - velocity = self.solver.get_wrapper(prefix+velocityName).value() - velocity.set_access_level(pygeosx.pylvarray.MODIFIABLE) - - velocity.to_numpy()[vel>0] = vel[vel>0] - - - def updateDensityModel( self, density, densityName, **kwargs ): - """ - Update density values in GEOS - - Parameters - ----------- - density : array - New values for the density - densityName : str - Name of density array in GEOS - """ - prefix = self._getPrefixPath( **kwargs ) - - d = self.solver.get_wrapper( prefix + densityName ).value() - d.set_access_level( pygeosx.pylvarray.MODIFIABLE ) - - d.to_numpy()[density>0] = density[density>0] - - - def outputWaveField(self, time): - """ - Trigger the wavefield output - - Parameters - ---------- - time : float - Current time of simulation - """ - self.collections[0].collect(time, self.dt) - self.hdf5Outputs[0].output(time, self.dt) - - - def getVelocityModel(self, velocityName, filterGhost=False, **kwargs): - """ - Get the velocity values - - Parameters - ----------- - velocityName : str - Name of velocity array in GEOS - filterGhost : bool - Filter the ghost ranks - - Returns - ------- - Numpy Array : Array containing the velocity values - """ - velocity = self.getField(velocityName, **kwargs) - - if filterGhost: - velocity = self.filterGhostRank(velocity, **kwargs) - - return velocity - - - def getWaveField(self): - pass - - def getWaveFieldAtReceivers(self, comm): - pass diff --git a/scripts/pygeosx/utilities/solvers/__init__.py b/scripts/pygeosx/utilities/solvers/__init__.py deleted file mode 100644 index 2e33aa04092..00000000000 --- a/scripts/pygeosx/utilities/solvers/__init__.py +++ /dev/null @@ -1,30 +0,0 @@ -# ------------------------------------------------------------------------------------------------------------ -# SPDX-License-Identifier: LGPL-2.1-only -# -# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC -# Copyright (c) 2018-2024 Total, S.A -# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University -# Copyright (c) 2023-2024 Chevron -# Copyright (c) 2019- GEOS/GEOSX Contributors -# Copyright (c) 2019- INRIA project-team Makutu -# All rights reserved -# -# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. -# ------------------------------------------------------------------------------------------------------------ - -"""Solvers classes""" - -from .Solver import Solver -from .AcousticSolver import AcousticSolver -from .ReservoirSolver import ReservoirSolver -from .ElasticSolver import ElasticSolver -from .WaveSolver import WaveSolver -from .GeomechanicsSolver import GeomechanicsSolver - -from .utils.solverutils import ( - print_group, - print_with_indent, - printGeosx, - printSolver, - printGroup, -) diff --git a/scripts/pygeosx/utilities/solvers/utils/solverutils.py b/scripts/pygeosx/utilities/solvers/utils/solverutils.py deleted file mode 100644 index 9a207f21d40..00000000000 --- a/scripts/pygeosx/utilities/solvers/utils/solverutils.py +++ /dev/null @@ -1,43 +0,0 @@ -# ------------------------------------------------------------------------------------------------------------ -# SPDX-License-Identifier: LGPL-2.1-only -# -# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC -# Copyright (c) 2018-2024 Total, S.A -# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University -# Copyright (c) 2023-2024 Chevron -# Copyright (c) 2019- GEOS/GEOSX Contributors -# Copyright (c) 2019- INRIA project-team Makutu -# All rights reserved -# -# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. -# ------------------------------------------------------------------------------------------------------------ - -def print_group(group, indent=0): - print("{}{}".format(" " * indent, group)) - - indent += 4 - print("{}wrappers:".format(" " * indent)) - - for wrapper in group.wrappers(): - print("{}{}".format(" " * (indent + 4), wrapper)) - print_with_indent(str(wrapper.value(False)), indent + 8) - - print("{}groups:".format(" " * indent)) - - for subgroup in group.groups(): - print_group(subgroup, indent + 4) - - -def print_with_indent(msg, indent): - indent_str = " " * indent - print(indent_str + msg.replace("\n", "\n" + indent_str)) - - -def printGeosx(solver): - print_group(solver.geosx) - -def printSolver(solver): - print_group(solver.solver) - -def printGroup(solver, path): - print_group(solver.solver.get_group(path)) \ No newline at end of file From c3843fc050cc13a1b7ffda29f258ec81eb82ed37 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Tue, 25 Feb 2025 14:21:15 +0100 Subject: [PATCH 25/42] Create a base XML file for model example --- .../2ph3c_square/input_file_adaptive.xml | 188 +---------------- .../2ph3c_square/input_file_base.xml | 189 ++++++++++++++++++ .../2ph3c_square/input_file_static.xml | 188 +---------------- 3 files changed, 195 insertions(+), 370 deletions(-) create mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_base.xml diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_adaptive.xml b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_adaptive.xml index f0dfb8c3c06..209e357dfa6 100644 --- a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_adaptive.xml +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_adaptive.xml @@ -1,79 +1,8 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + - - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_static.xml b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_static.xml index 14c1e10c0df..07cf049c000 100644 --- a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_static.xml +++ b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_static.xml @@ -1,79 +1,8 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + - - - - - - - - - - - - - - - - - - - - - - Date: Wed, 26 Feb 2025 11:54:52 +0100 Subject: [PATCH 26/42] Applying changes from review --- .../constitutive/fluid/OBLFluid.cpp | 15 ++++----------- .../constitutive/fluid/OBLFluid.hpp | 6 +++++- .../constitutive/fluid/OBLFluidKernels.hpp | 2 +- src/coreComponents/functions/FunctionManager.cpp | 2 +- 4 files changed, 11 insertions(+), 14 deletions(-) diff --git a/src/coreComponents/constitutive/fluid/OBLFluid.cpp b/src/coreComponents/constitutive/fluid/OBLFluid.cpp index f18fb2a0602..723220b0701 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluid.cpp +++ b/src/coreComponents/constitutive/fluid/OBLFluid.cpp @@ -86,18 +86,11 @@ void OBLFluid::postInputInitialization() ConstitutiveBase::postInputInitialization(); // set interpolator mode - GEOS_THROW_IF( m_interpolatorModeString.empty() || - (m_interpolatorModeString != "static" && - m_interpolatorModeString != "adaptive"), - GEOS_FMT( "{}: Invalid interpolator mode: {}", - getFullName(), - m_interpolatorModeString ), + GEOS_THROW_IF( m_interpolatorModeString.empty(), + GEOS_FMT( "{}: Interpolator mode string is empty", + getFullName() ), InputError ); - - if( m_interpolatorModeString == "static" ) - m_interpolatorMode = OBLInterpolatorMode::Static; - else if( m_interpolatorModeString == "adaptive" ) - m_interpolatorMode = OBLInterpolatorMode::Adaptive; + m_interpolatorMode = EnumStrings::fromString( m_interpolatorModeString ); // set interpolator type /*GEOS_WARNING_IF( m_interpolatorTypeString.empty() || diff --git a/src/coreComponents/constitutive/fluid/OBLFluid.hpp b/src/coreComponents/constitutive/fluid/OBLFluid.hpp index 42d7a29934b..9c53619d119 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluid.hpp +++ b/src/coreComponents/constitutive/fluid/OBLFluid.hpp @@ -34,6 +34,10 @@ enum OBLInterpolatorMode : integer Adaptive = 1 ///< adaptive interpolation from a given interface to function }; +ENUM_STRINGS( OBLInterpolatorMode, + "static", + "adaptive" ); + enum OBLInterpolatorType : integer { Multilinear = 0, ///< multilinear interpolation @@ -43,7 +47,7 @@ enum OBLInterpolatorType : integer class OBLFluid : public ConstitutiveBase { public: - typedef __uint128_t longIndex; + using longIndex = __uint128_t; OBLFluid( string const & name, Group * const parent ); /** diff --git a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp index 94855b6191b..5d0ea4d626a 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp +++ b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp @@ -139,7 +139,7 @@ class OBLOperatorsKernel static constexpr integer numOps = COMPUTE_NUM_OPS( NUM_PHASES, NUM_COMPS, ENABLE_ENERGY ); static constexpr real64 barToPascalMult = 1e5; - static constexpr real64 pascalToBarMult = 1.0 / 1e5; + static constexpr real64 pascalToBarMult = 1e-5; /** * @brief Performs the kernel launch diff --git a/src/coreComponents/functions/FunctionManager.cpp b/src/coreComponents/functions/FunctionManager.cpp index b59106a6942..ae62b175b95 100644 --- a/src/coreComponents/functions/FunctionManager.cpp +++ b/src/coreComponents/functions/FunctionManager.cpp @@ -56,7 +56,7 @@ Group * FunctionManager::createChild( string const & functionCatalogKey, { GEOS_LOG_RANK_0( " " << functionCatalogKey << ": " << functionName ); - if( functionCatalogKey == "PythonFunction" ) + if( functionCatalogKey == PythonFunction< __uint128_t >::catalogName() ) { // Create PythonFunction instance std::unique_ptr< PythonFunction< __uint128_t > > function = std::make_unique< PythonFunction< __uint128_t > >( functionName, this ); From 9e1ee776b5c2a6e4255ebbd76ceba91b768397bc Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Tue, 18 Mar 2025 15:33:23 +0100 Subject: [PATCH 27/42] Fix OBL solver according to changes in open-darts operators, fix assembly of heat conduction --- .../constitutive/fluid/OBLFluidKernels.hpp | 4 +- ...ctiveCompositionalMultiphaseOBLKernels.hpp | 49 ++++++------------- 2 files changed, 18 insertions(+), 35 deletions(-) diff --git a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp index 5d0ea4d626a..b6344f142b2 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp +++ b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp @@ -49,10 +49,10 @@ constexpr integer COMPUTE_NUM_OPS ( integer const NP, integer const NC, bool ENE NP /*up_constant*/ + DOF * NP /*gradient*/ + DOF /*kinetic rate*/ + - 2 /*rock internal energy and conduction*/ + 2 * NP /*gravity and capillarity*/ + 1 /*rock porosity*/ + - 1; + NP /*enthalpies*/ + + 2 /*temperature and pressure*/; } diff --git a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp index abb116d6595..dcfe8d03760 100644 --- a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp +++ b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLKernels.hpp @@ -76,8 +76,8 @@ class ElementBasedAssemblyKernel static constexpr integer ACC_OP = 0; // kinetic reaction static constexpr integer KIN_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases; - // rock internal energy - static constexpr integer RE_INTER_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases + numDofs; + // temperature + static constexpr integer TEMP_OP = KIN_OP + numDofs + 2 * numPhases + 1 + numPhases; static constexpr real64 secondsToDaysMult = 1.0 / (60 * 60 * 24); static constexpr real64 pascalToBarMult = 1.0 / 1e5; @@ -201,11 +201,11 @@ class ElementBasedAssemblyKernel // + rock energy if( enableEnergyBalance ) { - stack.localResidual[numDofs-1] += m_referenceRockVolume[ei] * (OBLVals[RE_INTER_OP] - OBLVals_n[RE_INTER_OP]) * m_rockVolumetricHeatCapacity[ei]; + stack.localResidual[numDofs-1] += m_referenceRockVolume[ei] * (OBLVals[TEMP_OP] - OBLVals_n[TEMP_OP]) * m_rockVolumetricHeatCapacity[ei]; for( integer v = 0; v < numDofs; ++v ) { - stack.localJacobian[numDofs-1][v] += m_referenceRockVolume[ei] * OBLDers[RE_INTER_OP][v] * m_rockVolumetricHeatCapacity[ei]; + stack.localJacobian[numDofs-1][v] += m_referenceRockVolume[ei] * OBLDers[TEMP_OP][v] * m_rockVolumetricHeatCapacity[ei]; } // end of fill offdiagonal part + contribute to diagonal } } @@ -519,18 +519,16 @@ class FaceBasedAssemblyKernel : public FaceBasedAssemblyKernelBase static constexpr integer FLUX_OP = numDofs; // diffusion static constexpr integer UPSAT_OP = numDofs + numDofs * numPhases; + // diffusion static constexpr integer GRAD_OP = numDofs + numDofs * numPhases + numPhases; - - // temperature - static constexpr integer RE_TEMP_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases + numDofs + 1; - // rock conduction - static constexpr integer ROCK_COND_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases + numDofs + 2; // gravity (density) - static constexpr integer GRAV_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases + numDofs + 3; + static constexpr integer GRAV_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases + numDofs; // capillary pressure - static constexpr integer PC_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases + numDofs + 3 + numPhases; + static constexpr integer PC_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases + numDofs + numPhases; // porosity - static constexpr integer PORO_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases + numDofs + 3 + 2 * numPhases; + static constexpr integer PORO_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases + numDofs + 2 * numPhases; + // temperature + static constexpr integer TEMP_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases + numDofs + 3 * numPhases + 1; /// Maximum number of elements at the face static constexpr localIndex maxNumElems = STENCILWRAPPER::maxNumPointsInFlux; @@ -804,31 +802,16 @@ class FaceBasedAssemblyKernel : public FaceBasedAssemblyKernelBase // [4] add rock conduction if( enableEnergyBalance ) { - real64 const tDiff = OBLValsJ[RE_TEMP_OP] - OBLValsI[RE_TEMP_OP]; - real64 const gammaTDiff = transD * m_dt * tDiff; - - arraySlice1d< real64 const, compflow::USD_OBL_VAL - 1 > const & OBLValsUp = (tDiff < 0) ? OBLValsI : OBLValsJ; - arraySlice2d< real64 const, compflow::USD_OBL_DER - 1 > const & OBLDersUp = (tDiff < 0) ? OBLDersI : OBLDersJ; - integer const upOffset = (tDiff < 0) ? 0 : numDofs; - localIndex const erUp = (tDiff < 0) ? erI : erJ; - localIndex const esrUp = (tDiff < 0) ? esrI : esrJ; - localIndex const eiUp = (tDiff < 0) ? eiI : eiJ; - - real64 const poroUp = m_referencePorosity[erUp][esrUp][eiUp]; - real64 const rockCondUp = m_rockThermalConductivity[erUp][esrUp][eiUp]; + real64 const tDiff = OBLValsJ[TEMP_OP] - OBLValsI[TEMP_OP]; + real64 const gammaTi = transD * m_dt * (1 - m_referencePorosity[erI][esrI][eiI]) * m_rockThermalConductivity[erI][esrI][eiI]; + real64 const gammaTj = transD * m_dt * (1 - m_referencePorosity[erJ][esrJ][eiJ]) * m_rockThermalConductivity[erJ][esrJ][eiJ]; // rock heat transfers flows from cell i to j - stack.localFlux[numComps] -= gammaTDiff * OBLValsUp[ROCK_COND_OP] * (1 - poroUp) * rockCondUp; + stack.localFlux[numComps] -= tDiff * (gammaTi + gammaTj) / 2; for( integer v = 0; v < numDofs; ++v ) { - stack.localFluxJacobian[numComps][v + upOffset] -= gammaTDiff * OBLDersUp[ROCK_COND_OP][v] * (1 - poroUp) * rockCondUp; - // the last variable - T - if( v == numDofs - 1 ) - { - real64 const tFlux = transD * m_dt * OBLValsUp[ROCK_COND_OP] * (1 - poroUp) * rockCondUp; - stack.localFluxJacobian[numComps][v] += tFlux; - stack.localFluxJacobian[numComps][numDofs + v] -= tFlux; - } + stack.localFluxJacobian[numComps][v] += OBLDersI[TEMP_OP][v] * (gammaTi + gammaTj) / 2; + stack.localFluxJacobian[numComps][numDofs + v] -= OBLDersJ[TEMP_OP][v] * (gammaTi + gammaTj) / 2; } } } From 4110b43631bf287abaf030f9bc6ee831106fa79c Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Tue, 18 Mar 2025 16:15:11 +0100 Subject: [PATCH 28/42] Introduce number of solid components and adjust chopping accordingly --- .../ReactiveCompositionalMultiphaseOBL.cpp | 19 +++++++++++++++++-- .../ReactiveCompositionalMultiphaseOBL.hpp | 17 ++++++++++++++--- src/coreComponents/schema/schema.xsd | 2 ++ ...testReactiveCompositionalMultiphaseOBL.cpp | 4 ++-- 4 files changed, 35 insertions(+), 7 deletions(-) diff --git a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp index 8e52e767b61..493294cd3c4 100644 --- a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp +++ b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp @@ -56,6 +56,11 @@ ReactiveCompositionalMultiphaseOBL::ReactiveCompositionalMultiphaseOBL( const st setInputFlag( InputFlags::REQUIRED ). setDescription( "Number of components" ); + this->registerWrapper( viewKeyStruct::numSolidComponentsString(), &m_numSolidComponents ). + setApplyDefaultValue( 0 ). + setInputFlag( InputFlags::OPTIONAL ). + setDescription( "Number of solid components" ); + this->registerWrapper( viewKeyStruct::numPhasesString(), &m_numPhases ). setInputFlag( InputFlags::REQUIRED ). setDescription( "Number of phases" ); @@ -167,6 +172,15 @@ void ReactiveCompositionalMultiphaseOBL::postInputInitialization() // need to override to skip the check for fluidModel, which is enabled in FlowSolverBase SolverBase::postInputInitialization(); + GEOS_THROW_IF_GT_MSG( m_numSolidComponents, m_numComponents, + GEOS_FMT( "{}: The number of solid component is set to {}, while it must not be greater than the total number of components {}", + getWrapperDataContext( viewKeyStruct::numSolidComponentsString() ), m_numSolidComponents, m_numComponents ), + InputError ); + GEOS_THROW_IF_LT_MSG( m_numSolidComponents, 0, + GEOS_FMT( "{}: The number of solid component is set to {}, while it must non-negative", + getWrapperDataContext( viewKeyStruct::numSolidComponentsString() ), m_numSolidComponents ), + InputError ); + GEOS_THROW_IF_GT_MSG( m_maxCompFracChange, 1.0, GEOS_FMT( "{}: The maximum absolute change in component fraction is set to {}, while it must not be greater than 1.0", getWrapperDataContext( viewKeyStruct::maxCompFracChangeString() ), m_maxCompFracChange ), @@ -1183,6 +1197,7 @@ void ReactiveCompositionalMultiphaseOBL::chopPrimaryVariables( DomainPartition & { real64 const eps = LvArray::NumericLimits< real64 >::epsilon; integer const numComp = m_numComponents; + integer const numSolidComp = m_numSolidComponents; forDiscretizationOnMeshTargets( domain.getMeshBodies(), [&]( string const &, MeshLevel & mesh, @@ -1203,7 +1218,7 @@ void ReactiveCompositionalMultiphaseOBL::chopPrimaryVariables( DomainPartition & // Step 1: chop the component fractions between 0 and 1 real64 sum = 0.0; - for( integer ic = 0; ic < numComp-1; ++ic ) + for( integer ic = numSolidComp; ic < numComp-1; ++ic ) { if( compFrac[ei][ic] > 1.0-eps ) { @@ -1230,7 +1245,7 @@ void ReactiveCompositionalMultiphaseOBL::chopPrimaryVariables( DomainPartition & // Step 3: rescale the component fractions so they sum to 1, if needed if( isScalingRequired ) { - for( integer ic = 0; ic < numComp-1; ++ic ) + for( integer ic = numSolidComp; ic < numComp-1; ++ic ) { compFrac[ei][ic] /= sum; } diff --git a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.hpp b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.hpp index c825205f62e..a77119b1b9e 100644 --- a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.hpp +++ b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.hpp @@ -179,10 +179,16 @@ class ReactiveCompositionalMultiphaseOBL : public FlowSolverBase void updateOBLOperators( ObjectManagerBase & dataGroup ) const; /** - * @brief Get the number of fluid components (species) + * @brief Get the total number of components (species) + * @return the total number of components + */ + localIndex numComponents() const { return m_numComponents; } + + /** + * @brief Get the number of solid components (species) * @return the number of components */ - localIndex numFluidComponents() const { return m_numComponents; } + localIndex numSolidComponents() const { return m_numSolidComponents; } /** * @brief Get the number of fluid phases @@ -235,6 +241,8 @@ class ReactiveCompositionalMultiphaseOBL : public FlowSolverBase static constexpr char const * numComponentsString() { return "numComponents"; } + static constexpr char const * numSolidComponentsString() { return "numSolidComponents"; } + static constexpr char const * enableEnergyBalanceString() { return "enableEnergyBalance"; } static constexpr char const * componentNamesString() { return "componentNames"; } @@ -314,9 +322,12 @@ class ReactiveCompositionalMultiphaseOBL : public FlowSolverBase /// the max number of fluid phases integer m_numPhases; - /// the number of fluid components + /// the number of all components integer m_numComponents; + /// the number of solid components + integer m_numSolidComponents; + /// list of component names array1d< string > m_componentNames; diff --git a/src/coreComponents/schema/schema.xsd b/src/coreComponents/schema/schema.xsd index 41e33fee7ab..d3c33582174 100644 --- a/src/coreComponents/schema/schema.xsd +++ b/src/coreComponents/schema/schema.xsd @@ -3457,6 +3457,8 @@ Level 0 outputs no specific information for this solver. Higher levels require m + + diff --git a/src/coreComponents/unitTests/fluidFlowTests/testReactiveCompositionalMultiphaseOBL.cpp b/src/coreComponents/unitTests/fluidFlowTests/testReactiveCompositionalMultiphaseOBL.cpp index a50242801f2..07cd5382b90 100644 --- a/src/coreComponents/unitTests/fluidFlowTests/testReactiveCompositionalMultiphaseOBL.cpp +++ b/src/coreComponents/unitTests/fluidFlowTests/testReactiveCompositionalMultiphaseOBL.cpp @@ -194,7 +194,7 @@ void testOperatorsNumericalDerivatives( ReactiveCompositionalMultiphaseOBL & sol real64 const perturbParameter, real64 const relTol ) { - localIndex const NC = solver.numFluidComponents(); + localIndex const NC = solver.numComponents(); localIndex const NOPS = solver.numOBLOperators(); array1d< string > const operators( NOPS ); @@ -322,7 +322,7 @@ void testNumericalJacobian( ReactiveCompositionalMultiphaseOBL & solver, real64 const relTol, LAMBDA assembleFunction ) { - localIndex const NC = solver.numFluidComponents(); + localIndex const NC = solver.numComponents(); CRSMatrix< real64, globalIndex > const & jacobian = solver.getLocalMatrix(); array1d< real64 > residual( jacobian.numRows() ); From 612865d97eec9a6cbaa11c66f5aca1c2b336bf22 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Mon, 31 Mar 2025 09:41:00 +0200 Subject: [PATCH 29/42] PHREEQC-based limestone dissolution by carbonated water: 1D and 2D setups --- .../phreeqc_dissolution/1d_setup.xml | 258 + .../phreeqc_dissolution/2d_setup.xml | 267 + .../phreeqc_dissolution/calcite_2D.txt | 10000 ++++++++++++++++ .../phreeqc_dissolution/main.py | 82 + .../phreeqc_dissolution/model.py | 381 + .../phreeqc_dissolution/phreeqc.dat | 1853 +++ .../phreeqc_dissolution/conversions.py | 78 + .../phreeqc_dissolution/operator_evaluator.py | 281 + .../phreeqc_dissolution/physics.py | 121 + .../phreeqc_dissolution/pitzer.dat | 998 ++ .../phreeqc_dissolution/xlin.geos | 100 + .../phreeqc_dissolution/ylin.geos | 100 + .../phreeqc_dissolution/zlin.geos | 1 + 13 files changed, 14520 insertions(+) create mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/1d_setup.xml create mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/2d_setup.xml create mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/calcite_2D.txt create mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/main.py create mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/model.py create mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc.dat create mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/conversions.py create mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/operator_evaluator.py create mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/physics.py create mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/pitzer.dat create mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/xlin.geos create mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/ylin.geos create mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/zlin.geos diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/1d_setup.xml b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/1d_setup.xml new file mode 100644 index 00000000000..b88e9642bfd --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/1d_setup.xml @@ -0,0 +1,258 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/2d_setup.xml b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/2d_setup.xml new file mode 100644 index 00000000000..6f8d3466d2b --- /dev/null +++ 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b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/main.py @@ -0,0 +1,82 @@ +# ------------------------------------------------------------------------------------------------------------ +# SPDX-License-Identifier: LGPL-2.1-only +# +# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC +# Copyright (c) 2018-2024 Total, S.A +# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University +# Copyright (c) 2023-2024 Chevron +# Copyright (c) 2019- GEOS/GEOSX Contributors +# Copyright (c) 2019- INRIA project-team Makutu +# All rights reserved +# +# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. +# ------------------------------------------------------------------------------------------------------------ + +import numpy as np +from mpi4py import MPI + +from geos.pygeos_tools.utilities.input import XML +from geos.pygeos_tools.utilities.solvers import ReservoirSolver + +from model import Model + +def run_darts_model(domain: str, xml_name: str, darts_model=None): + comm = MPI.COMM_WORLD + rank = comm.Get_rank() + + xml = XML(xml_name) + + solver = ReservoirSolver() + solver.initialize(rank=rank, xml=xml) + + functions = solver.geosx.get_group("/Functions").groups() + for func in functions: + if hasattr(func, 'setAxes') and darts_model is not None: + func.setAxes( darts_model.physics.n_vars, + darts_model.physics.n_ops, + list(darts_model.physics.axes_min), + list(darts_model.physics.axes_max), + list(darts_model.physics.n_axes_points) ) + func.setEvaluateFunction(darts_model.physics.reservoir_operators[0].evaluate) + print("Adaptive OBL interpolator is configured.") + + solver.applyInitialConditions() + + time = 0 + cycle = 0 + solver.initialDt = 8.64 + solver.dt = solver.initialDt + + solver.outputVtk(time) + while time < solver.maxTime: + # choose new timestep + if domain == '1D': + if time < 48: solver.initialDt = 4.0 + elif time < 240: solver.initialDt = 8.64 + elif time < 3600: solver.initialDt = 86.4 + elif time < 6 * 8640: solver.initialDt = 240.0 + elif time < 2 * 86400: solver.initialDt = 900.0 + else: solver.initialDt = 3600.0 + elif domain == '2D': + if time < 24: solver.initialDt = 4.0 + elif time < 120: solver.initialDt = 8.64 + elif time < 300: solver.initialDt = 2 * 8.64 + elif time < 1400: solver.initialDt = 60.0 + elif time < 4 * 3600: solver.initialDt = 300.0 + elif time < 9 * 3600: solver.initialDt = 200.0 + else: solver.initialDt = 100.0 + if rank == 0: + print(f"time = {time:.3f}s, dt = {solver.initialDt:.4f}, step = {cycle+1}") + # run simulation + solver.execute(time) + time += solver.initialDt + if cycle % 5 == 0: + solver.outputVtk(time) + cycle += 1 + solver.cleanup(time) + + comm.Barrier() + + +darts_model = Model() +run_darts_model(domain='2D', xml_name="2d_setup.xml", darts_model=darts_model) \ No newline at end of file diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/model.py b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/model.py new file mode 100644 index 00000000000..0b80fc2b0c9 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/model.py @@ -0,0 +1,381 @@ +# from reservoir import StructReservoir +from phreeqc_dissolution.conversions import convert_composition, correct_composition, calculate_injection_stream, \ + get_mole_fractions, convert_rate, bar2atm +from phreeqc_dissolution.physics import PhreeqcDissolution + +from darts.models.darts_model import DartsModel +from darts.reservoirs.struct_reservoir import StructReservoir + +from darts.physics.super.property_container import PropertyContainer +from darts.physics.properties.density import DensityBasic +from darts.physics.properties.basic import ConstFunc + +from darts.engines import * + +import numpy as np +import pickle, h5py +import os +from math import fabs +import warnings + +try: + from phreeqpy.iphreeqc.phreeqc_com import IPhreeqc +except ImportError: + from phreeqpy.iphreeqc.phreeqc_dll import IPhreeqc + +# Definition of your input parameter data structure, +# change as you see fit (when you need more constant values, etc.)!! +class MyOwnDataStruct: + def __init__(self, nc, zmin, temp, stoich_matrix, pressure_init, kin_fact, exp_w=1, exp_g=1): + """ + Data structure class which holds various input parameters for simulation + :param nc: number of components used in simulation + :param zmin: actual 0 used for composition (usually >0, around some small epsilon) + :param temp: temperature + """ + self.num_comp = nc + self.min_z = zmin + self.temperature = temp + self.stoich_matrix = stoich_matrix + self.exp_w = exp_w + self.exp_g = exp_g + self.pressure_init = pressure_init + self.kin_fact = kin_fact + self.n_prop_ops = 19 + +# Actual Model class creation here! +class Model(DartsModel): + def __init__(self): + # Call base class constructor + super().__init__() + self.set_physics() + + def set_physics(self): + # some properties + self.temperature = 323.15 # K + self.pressure_init = 100 # bar + + self.min_z = 1e-11 + self.obl_min = self.min_z / 10 + + # Several parameters here related to components used, OBL limits, and injection composition: + self.cell_property = ['pressure', 'H2O', 'H+', 'OH-', 'CO2', 'HCO3-', 'CO3-2', 'CaCO3', 'Ca+2', 'CaOH+', + 'CaHCO3+', 'Solid'] + self.phases = ['liq', 'gas'] + self.components = ['H2O', 'H+', 'OH-', 'CO2', 'HCO3-', 'CO3-2', 'CaCO3', 'Ca+2', 'CaOH+', 'CaHCO3+', 'Solid'] + self.elements = ['Solid', 'Ca', 'C', 'O', 'H'] + self.fc_mask = np.array([False, True, True, True, True], dtype=bool) + Mw = {'Solid': 100.0869, 'Ca': 40.078, 'C': 12.0096, 'O': 15.999, 'H': 1.007} # molar weights in kg/kmol + self.num_vars = len(self.elements) + self.nc = len(self.elements) + self.n_points = [101, 201, 101, 101, 101] + self.axes_min = [self.pressure_init - 1] + [self.obl_min, self.obl_min, self.obl_min, 0.3] #[self.obl_min, self.obl_min, self.obl_min, self.obl_min] + self.axes_max = [self.pressure_init + 2] + [1 - self.obl_min, 0.01, 0.02, 0.37] + + # Rate annihilation matrix + self.E = np.array([[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], + [0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 0], + [0, 0, 0, 1, 1, 1, 1, 0, 0, 1, 0], + [1, 0, 1, 2, 3, 3, 3, 0, 1, 3, 0], + [2, 1, 1, 0, 1, 0, 0, 0, 1, 1, 0]]) + + # Several parameters related to kinetic reactions: + stoich_matrix = np.array([-1, 1, 1, 3, 0]) + + # Create property containers: + property_container = ModelProperties(phases_name=self.phases, components_name=self.elements, Mw=Mw, + min_z=self.obl_min, temperature=self.temperature, fc_mask=self.fc_mask) + rock_compressibility = 1e-6 + property_container.rock_compr_ev = ConstFunc(rock_compressibility) + property_container.density_ev['solid'] = DensityBasic(compr=rock_compressibility, dens0=2710., p0=1.) + + # self.kin_fact = self.property.density_ev['solid'].evaluate(pressure) / self.property.Mw['Solid'] * np.mean(self.solid_sat) + self.kin_fact = 1 + + # Create instance of data-structure for simulation (and chemical) input parameters: + input_data_struct = MyOwnDataStruct(nc=self.nc, zmin=self.obl_min, temp=self.temperature, + stoich_matrix=stoich_matrix, pressure_init=self.pressure_init, + kin_fact=self.kin_fact) + + # Create instance of (own) physics class: + self.physics = PhreeqcDissolution(timer=self.timer, elements=self.elements, n_points=self.n_points, + axes_min=self.axes_min, axes_max=self.axes_max, + input_data_struct=input_data_struct, properties=property_container, cache=True) + + self.physics.add_property_region(property_container, 0) + self.engine = self.physics.init_physics(platform='cpu') + + return + +class ModelProperties(PropertyContainer): + def __init__(self, phases_name, components_name, Mw, nc_sol=0, np_sol=0, min_z=1e-11, rate_ann_mat=None, + temperature=None, fc_mask=None): + super().__init__(phases_name=phases_name, components_name=components_name, Mw=Mw, nc_sol=nc_sol, np_sol=np_sol, + min_z=min_z, rate_ann_mat=rate_ann_mat, temperature=temperature) + self.components_name = np.array(self.components_name) + + # Define primary fluid constituents + if fc_mask is None: + self.fc_mask = self.nc * [True] + else: + self.fc_mask = fc_mask + self.fc_idx = {comp: i for i, comp in enumerate(self.components_name[self.fc_mask])} + + # Define custom evaluators + self.flash_ev = self.Flash(min_z=self.min_z, fc_mask=self.fc_mask, fc_idx=self.fc_idx, temperature=self.temperature) + self.kinetic_rate_ev = self.CustomKineticRate(self.temperature, self.min_z) + self.rel_perm_ev = {ph: self.CustomRelPerm(2) for ph in phases_name[:2]} # Relative perm for first two phases + + # default flash working with molar fractions + class Flash: + def __init__(self, min_z, fc_mask, fc_idx, temperature=None): + """ + :param min_z: minimal composition value + :param fc_mask: boolean mask for extraction of fluid components from all components + :param fc_idx: dictionary for mapping names of fluid components to filtered (via mask) state + :param temperature: temperature for isothermal case + """ + self.fc_mask = fc_mask + self.fc_idx = fc_idx + + if temperature is None: + self.thermal = True + else: + self.thermal = False + self.temperature = temperature - 273.15 + self.min_z = min_z + self.total_moles = 1000 + self.molar_weight_h2o = 0.018016 + self.phreeqc = IPhreeqc() + self.load_database(self.phreeqc, "phreeqc.dat") + self.pitzer = IPhreeqc() + self.load_database(self.pitzer, "pitzer.dat") + # self.phreeqc.phreeqc.OutputFileOn = True + # self.phreeqc.phreeqc.SelectedOutputFileOn = True + + self.phreeqc_species = ["OH-", "H+", "H2O", "C(-4)", "CH4", "C(4)", "HCO3-", "CO2", "CO3-2", "CaHCO3+", "CaCO3", "(CO2)2", "Ca+2", "CaOH+", "H(0)", "H2", "O(0)", "O2"] + self.species_2_element_moles = np.array([2, 1, 3, 1, 5, 1, 5, 3, 4, 6, 5, 6, 1, 3, 1, 2, 1, 2]) + species_headings = " ".join([f'MOL("{sp}")' for sp in self.phreeqc_species]) + species_punch = " ".join([f'MOL("{sp}")' for sp in self.phreeqc_species]) + + self.phreeqc_template = f""" + USER_PUNCH + -headings H(mol) O(mol) C(mol) Ca(mol) Vol_aq SI SR ACT("H+") ACT("CO2") ACT("H2O") {species_headings} + 10 PUNCH TOTMOLE("H") TOTMOLE("O") TOTMOLE("C") TOTMOLE("Ca") SOLN_VOL SI("Calcite") SR("Calcite") ACT("H+") ACT("CO2") ACT("H2O") {species_punch} + + SELECTED_OUTPUT + -selected_out true + -user_punch true + -reset false + -high_precision true + -gases CO2(g) H2O(g) + + SOLUTION 1 + temp {{temperature:.2f}} + pressure {{pressure:.4f}} + pH 7 charge + -water {{water_mass:.10f}} # kg + REACTION 1 + H {{hydrogen:.10f}} + O {{oxygen:.10f}} + C {{carbon:.10f}} + Ca {{calcium:.10f}} + 1 + KNOBS + -convergence_tolerance 1e-10 + END + """ + + self.phreeqc_gas_template = """ + USER_PUNCH + -headings H(mol) O(mol) C(mol) Ca(mol) Vol_aq SI SR ACT("H+") ACT("CO2") ACT("H2O") + 10 PUNCH TOTMOLE("H") TOTMOLE("O") TOTMOLE("C") TOTMOLE("Ca") SOLN_VOL SI("Calcite") SR("Calcite") ACT("H+") ACT("CO2") ACT("H2O") + + SELECTED_OUTPUT + -selected_out true + -user_punch true + -reset false + -high_precision true + -gases CO2(g) H2O(g) + + SOLUTION 1 + temp {temperature:.2f} + pressure {pressure:.4f} + pH 7 charge + -water {water_mass:.10f} # kg + + GAS_PHASE + -temp {temperature:.2f} + -fixed_pressure + -pressure {pressure:.4f} + CO2(g) 0 + H2O(g) 0 + + REACTION 1 + H {hydrogen:.10f} + O {oxygen:.10f} + C {carbon:.10f} + Ca {calcium:.10f} + 1 + + KNOBS + -convergence_tolerance 1e-10 + END + """ + + def load_database(self, database, db_path): + try: + database.load_database(db_path) + except Exception as e: + warnings.warn(f"Failed to load '{db_path}': {e}.", Warning) + + def interpret_results(self, database): + results_array = np.array(database.get_selected_output_array()[2]) + + co2_gas_mole = results_array[3] + h2o_gas_mole = results_array[4] + + # interpret aqueous phase + hydrogen_mole_aq = results_array[5] + oxygen_mole_aq = results_array[6] + carbon_mole_aq = results_array[7] + calcium_mole_aq = results_array[8] + + volume_aq = results_array[9] / 1000 # liters to m3 + total_mole_aq = (hydrogen_mole_aq + oxygen_mole_aq + carbon_mole_aq + calcium_mole_aq) # mol + rho_aq = total_mole_aq / volume_aq / 1000 # kmol/m3 + + # molar fraction of elements in aqueous phase + x = np.array([0, + calcium_mole_aq / total_mole_aq, + carbon_mole_aq / total_mole_aq, + oxygen_mole_aq / total_mole_aq, + hydrogen_mole_aq / total_mole_aq]) + + # suppress gaseous phase + y = np.zeros(len(x)) + rho_g = 0 + total_mole_gas = 0 + + # molar densities + rho_phases = {'aq': rho_aq, 'gas': rho_g} + # molar fraction of gaseous phase in fluid + nu_v = total_mole_gas / (total_mole_aq + total_mole_gas) + + # interpret kinetic parameters + kin_state = {'SI': results_array[10], + 'SR': results_array[11], + 'Act(H+)': results_array[12], + 'Act(CO2)': results_array[13], + 'Act(H2O)': results_array[14]} + species_molalities = results_array[15:] + + return nu_v, x, y, rho_phases, kin_state, volume_aq, species_molalities + + def get_fluid_composition(self, state): + if self.thermal: + z = state[1:-1][self.fc_mask[:-1]] + else: + z = state[1:][self.fc_mask[:-1]] + z = np.append(z, 1 - np.sum(z)) + return z + + def evaluate(self, state): + """ + :param state: state vector with fluid composition accessible by fc_mask + :type state: np.ndarray + :return: phase molar fraction, molar composition of aqueous and vapour phases, kinetic params, solution volume + """ + # extract pressure and fluid composition + pressure_atm = bar2atm(state[0]) + + # check for negative composition occurrence + fluid_composition = self.get_fluid_composition(state) + + # calculate amount of moles of each component in 1000 moles of mixture + fluid_moles = self.total_moles * fluid_composition + + # adjust oxygen and hydrogen moles for water formation + init_h_moles, init_o_moles = fluid_moles[self.fc_idx['H']], fluid_moles[self.fc_idx['O']] + if init_h_moles / 2 <= init_o_moles: + water_mass = init_h_moles / 2 * self.molar_weight_h2o + fluid_moles[self.fc_idx['H']] = 0 + fluid_moles[self.fc_idx['O']] = init_o_moles - init_h_moles / 2 + else: + water_mass = init_o_moles * self.molar_weight_h2o + fluid_moles[self.fc_idx['H']] = init_h_moles - 2 * init_o_moles + fluid_moles[self.fc_idx['O']] = 0 + + # Check if solvent (water) is enough + ion_strength = np.sum(fluid_moles) / (water_mass + 1.e-8) + if ion_strength > 20: + print(f'ion_strength = {ion_strength}') + # assert ion_strength < 7, "Not enough water to form a realistic brine" + + # Generate and execute PHREEQC input + input_string = self.phreeqc_template.format( + temperature=self.temperature, + pressure=pressure_atm, + water_mass=water_mass, + hydrogen=fluid_moles[self.fc_idx['H']], + oxygen=fluid_moles[self.fc_idx['O']], + carbon=fluid_moles[self.fc_idx['C']], + calcium=fluid_moles[self.fc_idx['Ca']] + ) + + try: + self.phreeqc.run_string(input_string) + nu_v, x, y, rho_phases, kin_state, fluid_volume, species_molalities = self.interpret_results(self.phreeqc) + except Exception as e: + warnings.warn(f"Failed to run PHREEQC: {e}", Warning) + print(f"h20_mass={water_mass}, p={state[0]}, Ca={fluid_moles[self.fc_idx['Ca']]}, C={fluid_moles[self.fc_idx['C']]}, O={fluid_moles[self.fc_idx['O']]}, H={fluid_moles[self.fc_idx['H']]}") + self.pitzer.run_string(input_string) + nu_v, x, y, rho_phases, kin_state, fluid_volume, species_molalities = self.interpret_results(self.pitzer) + + species_molar_fractions = species_molalities * water_mass * self.species_2_element_moles / self.total_moles + return nu_v, x, y, rho_phases, kin_state, fluid_volume, species_molar_fractions + + class CustomKineticRate: + def __init__(self, temperature, min_z): + self.temperature = temperature + self.min_z = min_z + + def evaluate(self, kin_state, solid_saturation, rho_s, min_z, kin_fact): + # Define constants + specific_sa = 0.925 # [m2/mol], default = 0.925 + k25a = 0.501187234 # [mol * m-2 * s-1] + k25n = 1.54882e-06 # [mol * m-2 * s-1] + Eaa = 14400 # [J * mol-1] + Ean = 23500 # [J * mol-1] + na = 1 # reaction order with respect to H+ + R = 8.314472 # gas constant [J/mol/Kelvin] + p = 1 + q = 1 + sat_ratio_threshold = 100 + + # Define rate parameters + sat_ratio = min(kin_state['SR'], sat_ratio_threshold) + hydrogen_act = kin_state['Act(H+)'] + KTa = k25a * np.exp((-Eaa / R) * (1 / self.temperature - 1 / 298.15)) * hydrogen_act ** na + KTn = k25n * np.exp((-Ean / R) * (1 / self.temperature - 1 / 298.15)) + + # # [kmol/d] + # kinetic_rate = -specific_sa * ( + # (solid_saturation * rho_s * 1000) ** n) * (KTa + KTn) * (1 - sat_ratio) / (kin_fact ** (n - 1)) * 86.400 + + # [mol/s/m3] + kinetic_rate = -specific_sa * solid_saturation * (rho_s * 1000) * (KTa + KTn) * (1 - sat_ratio ** p) ** q + + # [kmol/d/m3] + kinetic_rate *= 60 * 60 * 24 / 1000 + return kinetic_rate + + class CustomRelPerm: + def __init__(self, exp, sr=0): + self.exp = exp + self.sr = sr + + def evaluate(self, sat): + return (sat - self.sr) ** self.exp + + diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc.dat b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc.dat new file mode 100644 index 00000000000..9e69a187580 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc.dat @@ -0,0 +1,1853 @@ +# PHREEQC.DAT for calculating pressure dependence of reactions, with +# molal volumina of aqueous species and of minerals, and +# critical temperatures and pressures of gases used in Peng-Robinson's EOS. +# Details are given at the end of this file. + +SOLUTION_MASTER_SPECIES +# +#element species alk gfw_formula element_gfw +# +H H+ -1.0 H 1.008 +H(0) H2 0 H +H(1) H+ -1.0 0 +E e- 0 0.0 0 +O H2O 0 O 16.0 +O(0) O2 0 O +O(-2) H2O 0 0 +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2.0 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.9815 +Ba Ba+2 0 Ba 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO3-2 2.0 HCO3 12.0111 +C(+4) CO3-2 2.0 HCO3 +C(-4) CH4 0 CH4 +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +S(-2) HS- 1.0 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N +N(+3) NO2- 0 N +N(0) N2 0 N +N(-3) NH4+ 0 N 14.0067 +#Amm AmmH+ 0 AmmH 17.031 +B H3BO3 0 B 10.81 +P PO4-3 2.0 P 30.9738 +F F- 0 F 18.9984 +Li Li+ 0 Li 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.37 +Cd Cd+2 0 Cd 112.4 +Pb Pb+2 0 Pb 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu +# redox-uncoupled gases +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # O2 gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas +Sg H2Sg 1.0 H2Sg 34.08 +Ntg Ntg 0 Ntg 28.0134 # N2 gas + +SOLUTION_SPECIES +H+ = H+ + -gamma 9.0 0 + -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3. +# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * TK * 0.89 / (298.15 * viscos) +# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) +e- = e- +H2O = H2O +# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence +Ca+2 = Ca+2 + -gamma 5.0 0.1650 + -dw 0.793e-9 97 3.4 24.6 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1 +Mg+2 = Mg+2 + -gamma 5.5 0.20 + -dw 0.705e-9 111 2.4 13.7 + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1 +Na+ = Na+ + -gamma 4.0 0.075 + -gamma 4.08 0.082 # halite solubility + -dw 1.33e-9 122 1.52 3.70 + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1 +# for calculating densities (rho) when I > 3... + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 +K+ = K+ + -gamma 3.5 0.015 + -dw 1.96e-9 395 2.5 21 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # ref. 1 +Fe+2 = Fe+2 + -gamma 6.0 0 + -dw 0.719e-9 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # ref. 1 +Mn+2 = Mn+2 + -gamma 6.0 0 + -dw 0.688e-9 + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 +Al+3 = Al+3 + -gamma 9.0 0 + -dw 0.559e-9 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. +Ba+2 = Ba+2 + -gamma 5.0 0 + -gamma 4.0 0.153 # Barite solubility + -dw 0.848e-9 46 + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 # ref. 1 +Sr+2 = Sr+2 + -gamma 5.260 0.121 + -dw 0.794e-9 161 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 # ref. 1 +H4SiO4 = H4SiO4 + -dw 1.10e-9 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 +Cl- = Cl- + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat + -dw 2.03e-9 194 1.6 6.9 + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1 +CO3-2 = CO3-2 + -gamma 5.4 0 + -dw 0.955e-9 0 1.12 2.84 + -Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -0.0343 1 # ref. 1 +SO4-2 = SO4-2 + -gamma 5.0 -0.04 + -dw 1.07e-9 34 2.08 13.4 + -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # ref. 1 +NO3- = NO3- + -gamma 3.0 0 + -dw 1.9e-9 184 1.85 3.85 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 # ref. 1 +#AmmH+ = AmmH+ +# -gamma 2.5 0 +# -dw 1.98e-9 312 0.95 4.53 +# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1 +H3BO3 = H3BO3 + -dw 1.1e-9 + -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt +PO4-3 = PO4-3 + -gamma 4.0 0 + -dw 0.612e-9 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 # ref. 2 +F- = F- + -gamma 3.5 0 + -dw 1.46e-9 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # ref. 2 +Li+ = Li+ + -gamma 6.0 0 + -dw 1.03e-9 80 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 +Br- = Br- + -gamma 3.0 0 + -dw 2.01e-9 258 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2 +Zn+2 = Zn+2 + -gamma 5.0 0 + -dw 0.715e-9 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # ref. 2 +Cd+2 = Cd+2 + -dw 0.717e-9 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 # ref. 2 +Pb+2 = Pb+2 + -dw 0.945e-9 + -Vm -.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt +Cu+2 = Cu+2 + -gamma 6.0 0 + -dw 0.733e-9 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # ref. 2 +# redox-uncoupled gases +Hdg = Hdg # H2 + -dw 5.13e-9 + -Vm 6.52 0.78 0.12 # supcrt +Oxg = Oxg # O2 + -dw 2.35e-9 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt +Mtg = Mtg # CH4 + -dw 1.85e-9 + -Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 +Ntg = Ntg # N2 + -dw 1.96e-9 + -Vm 7 # Pray et al., 1952, IEC 44. 1146 +H2Sg = H2Sg # H2S + -dw 2.1e-9 + -Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 +# aqueous species +H2O = OH- + H+ + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -gamma 3.5 0 + -dw 5.27e-9 548 0.52 1e-10 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1 +2 H2O = O2 + 4 H+ + 4 e- + -log_k -86.08 + -delta_h 134.79 kcal + -dw 2.35e-9 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt +2 H+ + 2 e- = H2 + -log_k -3.15 + -delta_h -1.759 kcal + -dw 5.13e-9 + -Vm 6.52 0.78 0.12 # supcrt +CO3-2 + H+ = HCO3- + -log_k 10.329 + -delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 + -dw 1.18e-9 0 1.43 1e-10 + -Vm 8.472 0 -11.5 0 1.56 0 0 146 3.16e-3 1 # ref. 1 +CO3-2 + 2 H+ = CO2 + H2O + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -dw 1.92e-9 + -Vm 7.29 0.92 2.07 -1.23 -1.60 # ref. 1 + McBride et al. 2015, JCED 60, 171 +2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T + -log_k -1.8 + -analytical_expression 8.68 -0.0103 -2190 + -Vm 14.58 1.84 4.14 -2.46 -3.20 +CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O + -log_k 41.071 + -delta_h -61.039 kcal + -dw 1.85e-9 + -Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 +SO4-2 + H+ = HSO4- + -log_k 1.988 + -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -dw 1.33e-9 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # ref. 1 +HS- = S-2 + H+ + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5.0 0 + -dw 0.731e-9 +SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O + -log_k 33.65 + -delta_h -60.140 kcal + -gamma 3.5 0 + -dw 1.73e-9 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt +HS- + H+ = H2S + -log_k 6.994 + -delta_h -5.30 kcal + -analytical -11.17 0.02386 3279.0 + -dw 2.1e-9 + -Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 +2H2S = (H2S)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 +H2Sg = HSg- + H+ + -log_k -6.994 + -delta_h 5.30 kcal + -analytical_expression 11.17 -0.02386 -3279.0 + -gamma 3.5 0 + -dw 1.73e-9 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt +2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 +NO3- + 2 H+ + 2 e- = NO2- + H2O + -log_k 28.570 + -delta_h -43.760 kcal + -gamma 3.0 0 + -dw 1.91e-9 + -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt +2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O + -log_k 207.08 + -delta_h -312.130 kcal + -dw 1.96e-9 + -Vm 7 # Pray et al., 1952, IEC 44. 1146 +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + -log_k 119.077 + -delta_h -187.055 kcal + -gamma 2.5 0 + -dw 1.98e-9 312 0.95 4.53 + -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1 + +NH4+ = NH3 + H+ + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -dw 2.28e-9 + -Vm 6.69 2.8 3.58 -2.88 1.43 # ref. 2 +#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O +# -log_k 119.077 +# -delta_h -187.055 kcal +# -gamma 2.5 0 +# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1 + +#AmmH+ + SO4-2 = AmmHSO4- +NH4+ + SO4-2 = NH4SO4- + -log_k 1.11 + -Vm 14.0 0 -35.2 0 0 0 12.3 0 -0.141 1 # ref. 2 +H3BO3 = H2BO3- + H+ + -log_k -9.24 + -delta_h 3.224 kcal +H3BO3 + F- = BF(OH)3- + -log_k -0.4 + -delta_h 1.850 kcal +H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O + -log_k 7.63 + -delta_h 1.618 kcal +H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O + -log_k 13.67 + -delta_h -1.614 kcal +H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + -log_k 20.28 + -delta_h -1.846 kcal +PO4-3 + H+ = HPO4-2 + -log_k 12.346 + -delta_h -3.530 kcal + -gamma 5.0 0 + -dw 0.69e-9 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 # ref. 2 +PO4-3 + 2 H+ = H2PO4- + -log_k 19.553 + -delta_h -4.520 kcal + -gamma 5.4 0 + -dw 0.846e-9 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 # ref. 2 +PO4-3 + 3H+ = H3PO4 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 # ref. 2 +H+ + F- = HF + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt +H+ + 2 F- = HF2- + -log_k 3.76 + -delta_h 4.550 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt +Ca+2 + H2O = CaOH+ + H+ + -log_k -12.78 +Ca+2 + CO3-2 = CaCO3 + -log_k 3.224 + -delta_h 3.545 kcal + -analytic -1228.732 -0.299440 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt +Ca+2 + CO3-2 + H+ = CaHCO3+ + -log_k 11.435 + -delta_h -0.871 kcal + -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -gamma 6.0 0 + -dw 5.06e-10 + -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt +Ca+2 + SO4-2 = CaSO4 + -log_k 2.25 + -delta_h 1.325 kcal + -dw 4.71e-10 + -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt +Ca+2 + HSO4- = CaHSO4+ + -log_k 1.08 +Ca+2 + PO4-3 = CaPO4- + -log_k 6.459 + -delta_h 3.10 kcal + -gamma 5.4 0.0 +Ca+2 + HPO4-2 = CaHPO4 + -log_k 2.739 + -delta_h 3.3 kcal +Ca+2 + H2PO4- = CaH2PO4+ + -log_k 1.408 + -delta_h 3.4 kcal + -gamma 5.4 0.0 +# Ca+2 + F- = CaF+ + # -log_k 0.94 + # -delta_h 4.120 kcal + # -gamma 5.5 0.0 + # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt +Mg+2 + H2O = MgOH+ + H+ + -log_k -11.44 + -delta_h 15.952 kcal + -gamma 6.5 0 +Mg+2 + CO3-2 = MgCO3 + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.9910 0.00667 + -dw 4.21e-10 + -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt +Mg+2 + H+ + CO3-2 = MgHCO3+ + -log_k 11.399 + -delta_h -2.771 kcal + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4.0 0 + -dw 4.78e-10 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt +Mg+2 + SO4-2 = MgSO4 + -log_k 2.37 + -delta_h 4.550 kcal + -dw 4.45e-10 + -Vm 2.4 -0.97 6.1 -2.74 # est'd +Mg+2 + PO4-3 = MgPO4- + -log_k 6.589 + -delta_h 3.10 kcal + -gamma 5.4 0 +Mg+2 + HPO4-2 = MgHPO4 + -log_k 2.87 + -delta_h 3.3 kcal +Mg+2 + H2PO4- = MgH2PO4+ + -log_k 1.513 + -delta_h 3.4 kcal + -gamma 5.4 0 +Mg+2 + F- = MgF+ + -log_k 1.82 + -delta_h 3.20 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt +Na+ + OH- = NaOH + -log_k -10 # remove this complex +Na+ + CO3-2 = NaCO3- + -log_k 1.27 + -delta_h 8.91 kcal + -dw 1.2e-9 0 1e-10 1e-10 + -Vm 3.89 -8.23e-4 20 -9.44 3.02 9.05e-3 3.07 0 0.0233 1 # ref. 1 +Na+ + HCO3- = NaHCO3 + -log_k -0.25 + -delta_h -1 kcal + -dw 6.73e-10 + -Vm 0.431 # ref. 1 +Na+ + SO4-2 = NaSO4- + -log_k 0.7 + -delta_h 1.120 kcal + -gamma 5.4 0 + -dw 1.33e-9 0 0.57 1e-10 + -Vm 1e-5 16.4 -0.0678 -1.05 4.14 0 6.86 0 0.0242 0.53 # ref. 1 +Na+ + HPO4-2 = NaHPO4- + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 # ref. 2 +Na+ + F- = NaF + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt +K+ + SO4-2 = KSO4- + -log_k 0.85 + -delta_h 2.250 kcal + -analytical 3.106 0.0 -673.6 + -gamma 5.4 0 + -dw 1.5e-9 0 1e-10 1e10 + -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # ref. 1 +K+ + HPO4-2 = KHPO4- + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 # ref. 2 +Fe+2 + H2O = FeOH+ + H+ + -log_k -9.5 + -delta_h 13.20 kcal + -gamma 5.0 0 +Fe+2 + 3H2O = Fe(OH)3- + 3H+ + -log_k -31.0 + -delta_h 30.3 kcal + -gamma 5.0 0 +Fe+2 + Cl- = FeCl+ + -log_k 0.14 +Fe+2 + CO3-2 = FeCO3 + -log_k 4.38 +Fe+2 + HCO3- = FeHCO3+ + -log_k 2.0 +Fe+2 + SO4-2 = FeSO4 + -log_k 2.25 + -delta_h 3.230 kcal + -Vm -13 0 123 # ref. 2 +Fe+2 + HSO4- = FeHSO4+ + -log_k 1.08 +Fe+2 + 2HS- = Fe(HS)2 + -log_k 8.95 +Fe+2 + 3HS- = Fe(HS)3- + -log_k 10.987 +Fe+2 + HPO4-2 = FeHPO4 + -log_k 3.6 +Fe+2 + H2PO4- = FeH2PO4+ + -log_k 2.7 + -gamma 5.4 0 +Fe+2 + F- = FeF+ + -log_k 1.0 +Fe+2 = Fe+3 + e- + -log_k -13.02 + -delta_h 9.680 kcal + -gamma 9.0 0 +Fe+3 + H2O = FeOH+2 + H+ + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5.0 0 +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + -log_k -12.56 + -delta_h 24.8 kcal +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2H2O = Fe(OH)2 + 2H+ + -log_k -20.57 + -delta_h 28.565 kcal +2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + -log_k -2.95 + -delta_h 13.5 kcal +3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + -log_k -6.3 + -delta_h 14.3 kcal +Fe+3 + Cl- = FeCl+2 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5.0 0 +Fe+3 + 2 Cl- = FeCl2+ + -log_k 2.13 + -gamma 5.0 0 +Fe+3 + 3 Cl- = FeCl3 + -log_k 1.13 +Fe+3 + SO4-2 = FeSO4+ + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5.0 0 +Fe+3 + HSO4- = FeHSO4+2 + -log_k 2.48 +Fe+3 + 2 SO4-2 = Fe(SO4)2- + -log_k 5.38 + -delta_h 4.60 kcal +Fe+3 + HPO4-2 = FeHPO4+ + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5.0 0 +Fe+3 + H2PO4- = FeH2PO4+2 + -log_k 5.43 + -gamma 5.4 0 +Fe+3 + F- = FeF+2 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5.0 0 +Fe+3 + 2 F- = FeF2+ + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5.0 0 +Fe+3 + 3 F- = FeF3 + -log_k 14.0 + -delta_h 5.4 kcal +Mn+2 + H2O = MnOH+ + H+ + -log_k -10.59 + -delta_h 14.40 kcal + -gamma 5.0 0 +Mn+2 + 3H2O = Mn(OH)3- + 3H+ + -log_k -34.8 + -gamma 5.0 0 +Mn+2 + Cl- = MnCl+ + -log_k 0.61 + -gamma 5.0 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # ref. 2 +Mn+2 + 2 Cl- = MnCl2 + -log_k 0.25 + -Vm 1e-5 0 144 # ref. 2 +Mn+2 + 3 Cl- = MnCl3- + -log_k -0.31 + -gamma 5.0 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 # ref. 2 +Mn+2 + CO3-2 = MnCO3 + -log_k 4.9 +Mn+2 + HCO3- = MnHCO3+ + -log_k 1.95 + -gamma 5.0 0 +Mn+2 + SO4-2 = MnSO4 + -log_k 2.25 + -delta_h 3.370 kcal + -Vm -1.31 -1.83 62.3 -2.7 # ref. 2 +Mn+2 + 2 NO3- = Mn(NO3)2 + -log_k 0.6 + -delta_h -0.396 kcal + -Vm 6.16 0 29.4 0 0.9 # ref. 2 +Mn+2 + F- = MnF+ + -log_k 0.84 + -gamma 5.0 0 +Mn+2 = Mn+3 + e- + -log_k -25.51 + -delta_h 25.80 kcal + -gamma 9.0 0 +Al+3 + H2O = AlOH+2 + H+ + -log_k -5.0 + -delta_h 11.49 kcal + -analytic -38.253 0.0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # ref. 2 and Barta and Hepler, 1986, Can. J. Chem. 64, 353. +Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + -log_k -10.1 + -delta_h 26.90 kcal + -gamma 5.4 0 + -analytic 88.50 0.0 -9391.6 -27.121 +Al+3 + 3 H2O = Al(OH)3 + 3 H+ + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0.0 -18247.8 -73.597 +Al+3 + 4 H2O = Al(OH)4- + 4 H+ + -log_k -22.7 + -delta_h 42.30 kcal + -analytic 51.578 0.0 -11168.9 -14.865 + -gamma 4.5 0 + -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 +Al+3 + SO4-2 = AlSO4+ + -log_k 3.5 + -delta_h 2.29 kcal + -gamma 4.5 0 +Al+3 + 2SO4-2 = Al(SO4)2- + -log_k 5.0 + -delta_h 3.11 kcal + -gamma 4.5 0 +Al+3 + HSO4- = AlHSO4+2 + -log_k 0.46 +Al+3 + F- = AlF+2 + -log_k 7.0 + -delta_h 1.060 kcal + -gamma 5.4 0 +Al+3 + 2 F- = AlF2+ + -log_k 12.7 + -delta_h 1.980 kcal + -gamma 5.4 0 +Al+3 + 3 F- = AlF3 + -log_k 16.8 + -delta_h 2.160 kcal +Al+3 + 4 F- = AlF4- + -log_k 19.4 + -delta_h 2.20 kcal + -gamma 4.5 0 +# Al+3 + 5 F- = AlF5-2 + # log_k 20.6 + # delta_h 1.840 kcal +# Al+3 + 6 F- = AlF6-3 + # log_k 20.6 + # delta_h -1.670 kcal +H4SiO4 = H3SiO4- + H+ + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 +H4SiO4 = H2SiO4-2 + 2 H+ + -log_k -23.0 + -delta_h 17.6 kcal + -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 + -gamma 5.4 0 +H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + -log_k 30.18 + -delta_h -16.260 kcal + -gamma 5.0 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt +Ba+2 + H2O = BaOH+ + H+ + -log_k -13.47 + -gamma 5.0 0 +Ba+2 + CO3-2 = BaCO3 + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt +Ba+2 + HCO3- = BaHCO3+ + -log_k 0.982 + -delta_h 5.56 kcal + -analytic -3.0938 0.013669 +Ba+2 + SO4-2 = BaSO4 + -log_k 2.7 +Sr+2 + H2O = SrOH+ + H+ + -log_k -13.29 + -gamma 5.0 0 +Sr+2 + CO3-2 + H+ = SrHCO3+ + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 +Sr+2 + CO3-2 = SrCO3 + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt +Sr+2 + SO4-2 = SrSO4 + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility +Li+ + SO4-2 = LiSO4- + -log_k 0.64 + -gamma 5.0 0 +Cu+2 + e- = Cu+ + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 +Cu+ + 2Cl- = CuCl2- + -log_k 5.50 + -delta_h -0.42 kcal + -gamma 4.0 0 +Cu+ + 3Cl- = CuCl3-2 + -log_k 5.70 + -delta_h 0.26 kcal + -gamma 5.0 0.0 +Cu+2 + CO3-2 = CuCO3 + -log_k 6.73 +Cu+2 + 2CO3-2 = Cu(CO3)2-2 + -log_k 9.83 +Cu+2 + HCO3- = CuHCO3+ + -log_k 2.7 +Cu+2 + Cl- = CuCl+ + -log_k 0.43 + -delta_h 8.65 kcal + -gamma 4.0 0 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 # ref. 2 +Cu+2 + 2Cl- = CuCl2 + -log_k 0.16 + -delta_h 10.56 kcal + -Vm 26.8 0 -136 # ref. 2 +Cu+2 + 3Cl- = CuCl3- + -log_k -2.29 + -delta_h 13.69 kcal + -gamma 4.0 0 +Cu+2 + 4Cl- = CuCl4-2 + -log_k -4.59 + -delta_h 17.78 kcal + -gamma 5.0 0 +Cu+2 + F- = CuF+ + -log_k 1.26 + -delta_h 1.62 kcal +Cu+2 + H2O = CuOH+ + H+ + -log_k -8.0 + -gamma 4.0 0 +Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + -log_k -13.68 +Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + -log_k -26.9 +Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + -log_k -39.6 +2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ + -log_k -10.359 + -delta_h 17.539 kcal + -analytical 2.497 0.0 -3833.0 +Cu+2 + SO4-2 = CuSO4 + -log_k 2.31 + -delta_h 1.220 kcal + -Vm 5.21 0 -14.6 # ref. 2 +Cu+2 + 3HS- = Cu(HS)3- + -log_k 25.9 +Zn+2 + H2O = ZnOH+ + H+ + -log_k -8.96 + -delta_h 13.4 kcal +Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + -log_k -16.9 +Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + -log_k -28.4 +Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + -log_k -41.2 +Zn+2 + Cl- = ZnCl+ + -log_k 0.43 + -delta_h 7.79 kcal + -gamma 4.0 0 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # ref. 2 +Zn+2 + 2 Cl- = ZnCl2 + -log_k 0.45 + -delta_h 8.5 kcal + -Vm -10.1 4.57 241 -2.97 -1e-3 # ref. 2 +Zn+2 + 3Cl- = ZnCl3- + -log_k 0.5 + -delta_h 9.56 kcal + -gamma 4.0 0 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # ref. 2 +Zn+2 + 4Cl- = ZnCl4-2 + -log_k 0.2 + -delta_h 10.96 kcal + -gamma 5.0 0 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # ref. 2 +Zn+2 + H2O + Cl- = ZnOHCl + H+ + -log_k -7.48 +Zn+2 + 2HS- = Zn(HS)2 + -log_k 14.94 +Zn+2 + 3HS- = Zn(HS)3- + -log_k 16.1 +Zn+2 + CO3-2 = ZnCO3 + -log_k 5.3 +Zn+2 + 2CO3-2 = Zn(CO3)2-2 + -log_k 9.63 +Zn+2 + HCO3- = ZnHCO3+ + -log_k 2.1 +Zn+2 + SO4-2 = ZnSO4 + -log_k 2.37 + -delta_h 1.36 kcal + -Vm 2.51 0 18.8 # ref. 2 +Zn+2 + 2SO4-2 = Zn(SO4)2-2 + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 # ref. 2 +Zn+2 + Br- = ZnBr+ + -log_k -0.58 +Zn+2 + 2Br- = ZnBr2 + -log_k -0.98 +Zn+2 + F- = ZnF+ + -log_k 1.15 + -delta_h 2.22 kcal +Cd+2 + H2O = CdOH+ + H+ + -log_k -10.08 + -delta_h 13.1 kcal +Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + -log_k -20.35 +Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + -log_k -33.3 +Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + -log_k -47.35 +2Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -9.39 + -delta_h 10.9 kcal +Cd+2 + H2O + Cl- = CdOHCl + H+ + -log_k -7.404 + -delta_h 4.355 kcal +Cd+2 + NO3- = CdNO3+ + -log_k 0.4 + -delta_h -5.2 kcal + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 # ref. 2 +Cd+2 + Cl- = CdCl+ + -log_k 1.98 + -delta_h 0.59 kcal + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 # ref. 2 +Cd+2 + 2 Cl- = CdCl2 + -log_k 2.6 + -delta_h 1.24 kcal + -Vm 5.53 # ref. 2 +Cd+2 + 3 Cl- = CdCl3- + -log_k 2.4 + -delta_h 3.9 kcal + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 # ref. 2 +Cd+2 + CO3-2 = CdCO3 + -log_k 2.9 +Cd+2 + 2CO3-2 = Cd(CO3)2-2 + -log_k 6.4 +Cd+2 + HCO3- = CdHCO3+ + -log_k 1.5 +Cd+2 + SO4-2 = CdSO4 + -log_k 2.46 + -delta_h 1.08 kcal + -Vm 10.4 0 57.9 # ref. 2 +Cd+2 + 2SO4-2 = Cd(SO4)2-2 + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 # ref. 2 +Cd+2 + Br- = CdBr+ + -log_k 2.17 + -delta_h -0.81 kcal +Cd+2 + 2Br- = CdBr2 + -log_k 2.9 +Cd+2 + F- = CdF+ + -log_k 1.1 +Cd+2 + 2F- = CdF2 + -log_k 1.5 +Cd+2 + HS- = CdHS+ + -log_k 10.17 +Cd+2 + 2HS- = Cd(HS)2 + -log_k 16.53 +Cd+2 + 3HS- = Cd(HS)3- + -log_k 18.71 +Cd+2 + 4HS- = Cd(HS)4-2 + -log_k 20.9 +Pb+2 + H2O = PbOH+ + H+ + -log_k -7.71 +Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + -log_k -17.12 +Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + -log_k -28.06 +Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + -log_k -39.7 +2 Pb+2 + H2O = Pb2OH+3 + H+ + -log_k -6.36 +Pb+2 + Cl- = PbCl+ + -log_k 1.6 + -delta_h 4.38 kcal + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt +Pb+2 + 2 Cl- = PbCl2 + -log_k 1.8 + -delta_h 1.08 kcal + -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt +Pb+2 + 3 Cl- = PbCl3- + -log_k 1.7 + -delta_h 2.17 kcal + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt +Pb+2 + 4 Cl- = PbCl4-2 + -log_k 1.38 + -delta_h 3.53 kcal + -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt +Pb+2 + CO3-2 = PbCO3 + -log_k 7.24 +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + -log_k 10.64 +Pb+2 + HCO3- = PbHCO3+ + -log_k 2.9 +Pb+2 + SO4-2 = PbSO4 + -log_k 2.75 +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + -log_k 3.47 +Pb+2 + 2HS- = Pb(HS)2 + -log_k 15.27 +Pb+2 + 3HS- = Pb(HS)3- + -log_k 16.57 +3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ + -log_k -23.88 + -delta_h 26.5 kcal +Pb+2 + NO3- = PbNO3+ + -log_k 1.17 +Pb+2 + Br- = PbBr+ + -log_k 1.77 + -delta_h 2.88 kcal +Pb+2 + 2Br- = PbBr2 + -log_k 1.44 +Pb+2 + F- = PbF+ + -log_k 1.25 +Pb+2 + 2F- = PbF2 + -log_k 2.56 +Pb+2 + 3F- = PbF3- + -log_k 3.42 +Pb+2 + 4F- = PbF4-2 + -log_k 3.1 + +PHASES +Calcite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.48 + -delta_h -2.297 kcal + -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 + -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) +Aragonite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.336 + -delta_h -2.589 kcal + -analytic -171.9773 -0.077993 2903.293 71.595 + -Vm 34.04 +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + -log_k -17.09 + -delta_h -9.436 kcal + -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275. + -Vm 64.5 +Siderite + FeCO3 = Fe+2 + CO3-2 + -log_k -10.89 + -delta_h -2.480 kcal + -Vm 29.2 +Rhodochrosite + MnCO3 = Mn+2 + CO3-2 + -log_k -11.13 + -delta_h -1.430 kcal + -Vm 31.1 +Strontianite + SrCO3 = Sr+2 + CO3-2 + -log_k -9.271 + -delta_h -0.400 kcal + -analytic 155.0305 0.0 -7239.594 -56.58638 + -Vm 39.69 +Witherite + BaCO3 = Ba+2 + CO3-2 + -log_k -8.562 + -delta_h 0.703 kcal + -analytic 607.642 0.121098 -20011.25 -236.4948 + -Vm 46 +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + -log_k -4.58 + -delta_h -0.109 kcal + -analytic 68.2401 0.0 -3221.51 -25.0627 + -analytical_expression 93.7 5.99E-03 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 + -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) +Anhydrite + CaSO4 = Ca+2 + SO4-2 + -log_k -4.36 + -delta_h -1.710 kcal + -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. + -Vm 46.1 # 136.14 / 2.95 +Celestite + SrSO4 = Sr+2 + SO4-2 + -log_k -6.63 + -delta_h -4.037 kcal +# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 + -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464. + -Vm 46.4 +Barite + BaSO4 = Ba+2 + SO4-2 + -log_k -9.97 + -delta_h 6.35 kcal + -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 + -Vm 52.9 +Hydroxyapatite + Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + -log_k -3.421 + -delta_h -36.155 kcal + -Vm 128.9 +Fluorite + CaF2 = Ca+2 + 2 F- + -log_k -10.6 + -delta_h 4.69 kcal + -analytic 66.348 0.0 -4298.2 -25.271 + -Vm 15.7 +SiO2(a) + SiO2 + 2 H2O = H4SiO4 + -log_k -2.71 + -delta_h 3.340 kcal + -analytic -0.26 0.0 -731.0 +Chalcedony + SiO2 + 2 H2O = H4SiO4 + -log_k -3.55 + -delta_h 4.720 kcal + -analytic -0.09 0.0 -1032.0 + -Vm 23.1 +Quartz + SiO2 + 2 H2O = H4SiO4 + -log_k -3.98 + -delta_h 5.990 kcal + -analytic 0.41 0.0 -1309.0 + -Vm 22.67 +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + -log_k 8.11 + -delta_h -22.800 kcal + -Vm 32.22 +Al(OH)3(a) + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + -log_k 10.8 + -delta_h -26.500 kcal +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 + -log_k 7.435 + -delta_h -35.300 kcal + -Vm 99.35 +Albite + NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 + -log_k -18.002 + -delta_h 25.896 kcal + -Vm 101.31 +Anorthite + CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 + -log_k -19.714 + -delta_h 11.580 kcal + -Vm 105.05 +K-feldspar + KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 + -log_k -20.573 + -delta_h 30.820 kcal + -Vm 108.15 +K-mica + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + -log_k 12.703 + -delta_h -59.376 kcal +Chlorite(14A) + Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O + -log_k 68.38 + -delta_h -151.494 kcal +Ca-Montmorillonite + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + -log_k -45.027 + -delta_h 58.373 kcal + -Vm 156.16 +Talc + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + -log_k 21.399 + -delta_h -46.352 kcal + -Vm 68.34 +Illite + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ + -log_k -40.267 + -delta_h 54.684 kcal + -Vm 141.48 +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 + -log_k 32.2 + -delta_h -46.800 kcal + -analytic 13.248 0.0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 +Sepiolite + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 15.760 + -delta_h -10.700 kcal + -Vm 143.765 +Sepiolite(d) + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 18.66 +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + -log_k -4.008 + -delta_h -30.845 kcal + -Vm 30.39 +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + -log_k -1.0 + -delta_h -14.48 kcal + -Vm 20.84 +Fe(OH)3(a) + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + -log_k 4.891 +Pyrite + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + -log_k -18.479 + -delta_h 11.300 kcal + -Vm 23.48 +FeS(ppt) + FeS + H+ = Fe+2 + HS- + -log_k -3.915 +Mackinawite + FeS + H+ = Fe+2 + HS- + -log_k -4.648 + -Vm 20.45 +Sulfur + S + 2H+ + 2e- = H2S + -log_k 4.882 + -delta_h -9.5 kcal +Vivianite + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + -log_k -36.0 +Pyrolusite # H2O added for surface calc's + MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O + -log_k 41.38 + -delta_h -65.110 kcal +Hausmannite + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + -log_k 61.03 + -delta_h -100.640 kcal +Manganite + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + -log_k 25.34 +Pyrochroite + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + -log_k 15.2 +Halite + NaCl = Cl- + Na+ + log_k 1.570 + -delta_h 1.37 + #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. + -Vm 27.1 +Sylvite + KCl = K+ + Cl- + log_k 0.900 + -delta_h 8.5 + # -analytic 3.984 0.0 -919.55 + Vm 37.5 +# Gases... +CO2(g) + CO2 = CO2 + -log_k -1.468 + -delta_h -4.776 kcal + -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 + -T_c 304.2 # critical T, K + -P_c 72.86 # critical P, atm + -Omega 0.225 # acentric factor +H2O(g) + H2O = H2O + -log_k 1.506; delta_h -44.03 kJ + -T_c 647.3 + -P_c 217.60 + -Omega 0.344 + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 +O2(g) + O2 = O2 + -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 + -T_c 154.6; -P_c 49.80; -Omega 0.021 +H2(g) + H2 = H2 + -log_k -3.1050 + -delta_h -4.184 kJ + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.80; -Omega -0.225 +N2(g) + N2 = N2 + -log_k -3.1864 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + -T_c 126.2; -P_c 33.50; -Omega 0.039 +H2S(g) + H2S = H+ + HS- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.20; -Omega 0.1 +CH4(g) + CH4 = CH4 + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 +#Amm(g) +# Amm = Amm +NH3(g) + NH3 = NH3 + -log_k 1.7966 + -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 +# redox-uncoupled gases +Oxg(g) + Oxg = Oxg + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 + -T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 +Hdg(g) + Hdg = Hdg + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2 ; -P_c 12.80 ; -Omega -0.225 +Ntg(g) + Ntg = Ntg + -analytic -58.453 1.81800e-3 3199 17.909 -27460 + T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 +Mtg(g) + Mtg = Mtg + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 +H2Sg(g) + H2Sg = H+ + HSg- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 +Melanterite + FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 + -log_k -2.209 + -delta_h 4.910 kcal + -analytic 1.447 -0.004153 0.0 0.0 -214949.0 +Alunite + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O + -log_k -1.4 + -delta_h -50.250 kcal +Jarosite-K + KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 + -log_k -9.21 + -delta_h -31.280 kcal +Zn(OH)2(e) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + -log_k 11.5 +Smithsonite + ZnCO3 = Zn+2 + CO3-2 + -log_k -10.0 + -delta_h -4.36 kcal +Sphalerite + ZnS + H+ = Zn+2 + HS- + -log_k -11.618 + -delta_h 8.250 kcal +Willemite 289 + Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 + -log_k 15.33 + -delta_h -33.37 kcal +Cd(OH)2 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + -log_k 13.65 +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + -log_k -12.1 + -delta_h -0.019 kcal +CdSiO3 328 + CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 + -log_k 9.06 + -delta_h -16.63 kcal +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + -log_k -0.1 + -delta_h -14.74 kcal +Cerussite 365 + PbCO3 = Pb+2 + CO3-2 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + -log_k -7.79 + -delta_h 2.15 kcal +Pb(OH)2 389 + Pb(OH)2 + 2H+ = Pb+2 + 2H2O + -log_k 8.15 + -delta_h -13.99 kcal + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + -log_k 0.0 + + Na+ + X- = NaX + -log_k 0.0 + -gamma 4.08 0.082 + + K+ + X- = KX + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + -log_k -0.08 + -gamma 6.0 0 + -delta_h 1.4 # Merriam & Thomas, 1956 + +# !!!!! +# H+ + X- = HX +# -log_k 1.0 +# -gamma 9.0 0 + +# AmmH+ + X- = AmmHX + NH4+ + X- = NH4X + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 + + Ca+2 + 2X- = CaX2 + -log_k 0.8 + -gamma 5.0 0.165 + -delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2X- = MgX2 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2X- = SrX2 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2X- = BaX2 + -log_k 0.91 + -gamma 4.0 0.153 + -delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2X- = MnX2 + -log_k 0.52 + -gamma 6.0 0 + + Fe+2 + 2X- = FeX2 + -log_k 0.44 + -gamma 6.0 0 + + Cu+2 + 2X- = CuX2 + -log_k 0.6 + -gamma 6.0 0 + + Zn+2 + 2X- = ZnX2 + -log_k 0.8 + -gamma 5.0 0 + + Cd+2 + 2X- = CdX2 + -log_k 0.8 + -gamma 0.0 0 + + Pb+2 + 2X- = PbX2 + -log_k 1.05 + -gamma 0.0 0 + + Al+3 + 3X- = AlX3 + -log_k 0.41 + -gamma 9.0 0 + + AlOH+2 + 2X- = AlOHX2 + -log_k 0.89 + -gamma 0.0 0 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + -log_k 0 + + Hfo_sOH + H+ = Hfo_sOH2+ + -log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + -log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + -log_k 0 + + Hfo_wOH + H+ = Hfo_wOH2+ + -log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + -log_k -8.93 # = -pKa2,int +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + -log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + -log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + -log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + -log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + -log_k -17.6 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + -log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + -log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + -log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + -log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + -log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + -log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + -log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + -log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + -log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + -log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + -log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + -log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + -log_k -3.5 # table 10.5 +# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + -log_k -0.95 +# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + -log_k -2.98 + + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + -log_k -11.55 +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O + -log_k 31.29 + + Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O + -log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + -log_k 17.72 +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O + -log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + -log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + -log_k 0.79 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + -log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + -log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for D&M model +# + Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O + -log_k 12.56 + + Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O + -log_k 20.62 +# +# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. +# + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 + +RATES + +########### +#Quartz +########### +# +####### +# Example of quartz kinetic rates block: +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 + +Quartz + -start +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 + +10 dif_temp = 1/TK - 1/298 +20 pk_w = 13.7 + 4700.4 * dif_temp +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +# Integrate... +50 SAVE moles * TIME + -end + +########### +#K-feldspar +########### +# +# Sverdrup and Warfvinge, 1995, Estimating field weathering rates +# using laboratory kinetics: Reviews in mineralogy and geochemistry, +# vol. 31, p. 485-541. +# +# As described in: +# Appelo and Postma, 2005, Geochemistry, groundwater +# and pollution, 2nd Edition: A.A. Balkema Publishers, +# p. 162-163 and 395-399. +# +# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm) +# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L +# GFW Kspar 0.278 kg/mol +# +# Moles of Kspar per liter pore space calculation: +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space +# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space +# +# Specific area calculation: +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere +# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar +# +# +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.18 # 10% Kspar, 0.1 mm cubes +# -m 2.18 # Moles per L pore space +# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 + +K-feldspar + -start +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 +100 REM Generic rate follows +110 dif_temp = 1/TK - 1/281 +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +130 REM rate by H+ +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +160 REM rate by hydrolysis +170 pk_H2O = pk_H2O + e_H2O * dif_temp +180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) +190 REM rate by OH- +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +220 REM rate by CO2 +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME +290 SAVE moles + -end + + +########### +#Albite +########### +# +# Sverdrup and Warfvinge, 1995, Estimating field weathering rates +# using laboratory kinetics: Reviews in mineralogy and geochemistry, +# vol. 31, p. 485-541. +# +# As described in: +# Appelo and Postma, 2005, Geochemistry, groundwater +# and pollution, 2nd Edition: A.A. Balkema Publishers, +# p. 162-163 and 395-399. +# +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.46 # 2% Albite, 0.1 mm cubes +# -m 0.46 # Moles per L pore space +# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 +# +# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) +# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L +# GFW Albite 0.262 kg/mol +# +# Moles of Albite per liter pore space calculation: +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space +# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space +# +# Specific area calculation: +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere +# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite + +Albite + -start +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 +100 REM Generic rate follows +110 dif_temp = 1/TK - 1/281 +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +130 REM rate by H+ +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +160 REM rate by hydrolysis +170 pk_H2O = pk_H2O + e_H2O * dif_temp +180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) +190 REM rate by OH- +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +220 REM rate by CO2 +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME +290 SAVE moles + -end + +######## +#Calcite +######## +# Example of KINETICS data block for calcite rate, +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257. +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor +# -time 1 day + +Calcite + -start +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 + +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444.0 / TK ) +40 k2 = 10^(2.84 - 2177.0 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) +120 rate = rate * (1 - 10^(2/3*si_cc)) +130 moles = rate * 0.001 * TIME # convert from mmol to mol +200 SAVE moles + -end + +####### +#Pyrite +####### +# +# Williamson, M.A. and Rimstidt, J.D., 1994, +# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454, +# rate equation is mol m^-2 s^-1. +# +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 0.3 0.67 .5 -0.11 +# -time 1 day in 10 +Pyrite + -start +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ + +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME +200 SAVE moles + -end + +########## +#Organic_C +########## +# +# Example of KINETICS data block for SOC (sediment organic carbon): +# KINETICS 1 +# Organic_C +# -formula C +# -tol 1e-8 +# -m 5e-3 # SOC in mol +# -time 30 year in 15 +Organic_C + -start +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 + +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +110 moles = rate * M * (M/M0) * TIME +200 SAVE moles + -end + +########### +#Pyrolusite +########### +# +# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247. +# Rate equation given as mol L^-1 s^-1 +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +# -time 0.5 day in 10 +Pyrolusite + -start +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 +100 REM sr_pl > 1, supersaturated +110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME +200 SAVE moles * SOLN_VOL + -end +END +# ============================================================================================= +#(a) means amorphous. (d) means disordered, or less crystalline. +#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), +#precipitated, indicates an initial precipitate that is less crystalline. +#Zn(OH)2(e) indicates a specific crystal form, epsilon. +# ============================================================================================= +# For the reaction aA + bB = cC + dD, +# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), +# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). +# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. +# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. +# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# hard-coded in calc_PR(): +# kij CH4 CO2 H2S N2 +# H2O 0.49 0.19 0.19 0.49 +# ============================================================================================= +# The molar volumes of solids are entered with +# -Vm vm cm3/mol +# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. +# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from +# Deer, Howie and Zussman, The rock-forming minerals, Longman. +# -------------------- +# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- +# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# The volume (cm3/mol) is +# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + +# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) +# + z^2 / 2 * Av * f(I^0.5) +# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 +# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). +# 41.84 transforms cal/bar/mol into cm3/mol. +# pb is pressure in bar. +# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, +# W is fitted on measured solution densities. +# z is charge of the solute species. +# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-Hückel equation: +# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), +# a0 = -gamma x for cations, = 0 for anions. +# For details, consult ref. 1. +# +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. +# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. +# +# ============================================================================================= +# It remains the responsibility of the user to check the calculated results, for example with +# measured solubilities as a function of (P, T). diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/conversions.py b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/conversions.py new file mode 100644 index 00000000000..c84d0121781 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/conversions.py @@ -0,0 +1,78 @@ +def bar2atm(input_pressure): + return input_pressure / 1.01325 + + +def bar2pa(input_pressure): + return input_pressure * 100000 + + +def atm2bar(input_pressure): + return input_pressure * 1.01325 + + +def ml_min2ft3_d(input_rate): + return input_rate / 19.664 + + +def convert_rate(input_rate): + """ + Input in ml/min; + Output in m3/day. + """ + return input_rate * 60 * 24 / 100 / 100 / 100 + + +def convert_composition(component_stream, E): + import numpy as np + element_stream = np.zeros(E.shape[0]) + for i in range(E.shape[0]): + element_stream[i] = np.divide(np.sum(np.multiply(E[i], component_stream)), + np.sum(np.multiply(E, component_stream))) + return element_stream + + +def correct_composition(composition, comp_min): + import numpy as np + mask = np.zeros(len(composition)) + for i in range(len(composition)): + if composition[i] == 0: + mask[i] = 1 + factor = np.count_nonzero(mask) + composition = np.multiply(composition, 1 - factor * comp_min) + composition += mask * comp_min + return composition[:-1] + + +def calculate_injection_stream(q_water, q_co2, temperature, pressure_bar): + import CoolProp.CoolProp as CP + + # Set up constants + molar_mass_water = 0.018016 # kg/mol + molar_mass_co2 = 0.04401 # kg/mol + + # Evaluate ratio + ratio_co2 = 1 + ratio_water = q_water / q_co2 + + # Convert state values + pressure = bar2pa(pressure_bar) # Pa + + # Get and densities + rho_water = CP.PropsSI('D', 'T', temperature, 'P', pressure, 'Water') + rho_co2 = CP.PropsSI('D', 'T', temperature, 'P', pressure, 'CarbonDioxide') + + # Calculated masses, assume 1 fraction to be 1 m3 + mass_water = ratio_water * rho_water # kg + mass_co2 = ratio_co2 * rho_co2 # kg + + # Calculate moles + mole_water = mass_water / molar_mass_water # mole + mole_co2 = mass_co2 / molar_mass_co2 # mole + return mole_water, mole_co2 + + +def get_mole_fractions(mole_water, mole_co2): + mole_total = mole_water + mole_co2 + mole_fraction_water = mole_water / mole_total + mole_fraction_co2 = mole_co2 / mole_total + return mole_fraction_water, mole_fraction_co2 diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/operator_evaluator.py b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/operator_evaluator.py new file mode 100644 index 00000000000..d44a720fc6b --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/operator_evaluator.py @@ -0,0 +1,281 @@ +from darts.physics.base.operators_base import OperatorsBase +from phreeqc_dissolution.conversions import bar2pa +from darts.engines import * +import CoolProp.CoolProp as CP +import os.path as osp +import numpy as np + +physics_name = osp.splitext(osp.basename(__file__))[0] + +# Reservoir operators working with the following state: +# state: (pressure, overall mineral molar fractions, overall fluid molar fractions) +class my_own_acc_flux_etor(OperatorsBase): + def __init__(self, input_data, properties): + super().__init__(properties, thermal=properties.thermal) + # Store your input parameters in self here, and initialize other parameters here in self + self.input_data = input_data + self.min_z = input_data.min_z + self.temperature = input_data.temperature + self.exp_w = input_data.exp_w + self.exp_g = input_data.exp_g + self.kin_fact = input_data.kin_fact + self.property = properties + self.counter = 0 + + # Operator order + self.ACC_OP = 0 # accumulation operator - ne + self.FLUX_OP = self.ACC_OP + self.ne # flux operator - ne * nph + self.UPSAT_OP = self.FLUX_OP + self.ne * self.nph # saturation operator (diffusion/conduction term) - nph + self.GRAD_OP = self.UPSAT_OP + self.nph # gradient operator (diffusion/conduction term) - ne * nph + self.KIN_OP = self.GRAD_OP + self.ne * self.nph # kinetic operator - ne + + # extra operators + self.GRAV_OP = self.KIN_OP + self.ne # gravity operator - nph + self.PC_OP = self.GRAV_OP + self.nph # capillary operator - nph + self.PORO_OP = self.PC_OP + self.nph # porosity operator - 1 + self.ENTH_OP = self.PORO_OP + 1 # enthalpy operator - nph + self.TEMP_OP = self.ENTH_OP + self.nph # temperature operator - 1 + self.PRES_OP = self.TEMP_OP + 1 + self.n_ops = self.PRES_OP + 1 + + def comp_out_of_bounds(self, vec_composition): + # Check if composition sum is above 1 or element comp below 0, i.e. if point is unphysical: + temp_sum = 0 + count_corr = 0 + check_vec = np.zeros((len(vec_composition),)) + + for ith_comp in range(len(vec_composition)): + if vec_composition[ith_comp] < self.min_z: + vec_composition[ith_comp] = self.min_z + count_corr += 1 + check_vec[ith_comp] = 1 + elif vec_composition[ith_comp] > 1 - self.min_z: + vec_composition[ith_comp] = 1 - self.min_z + temp_sum += vec_composition[ith_comp] + else: + temp_sum += vec_composition[ith_comp] + + for ith_comp in range(len(vec_composition)): + if check_vec[ith_comp] != 1: + vec_composition[ith_comp] = vec_composition[ith_comp] / temp_sum * (1 - count_corr * self.min_z) + return vec_composition + + def get_overall_composition(self, state): + if self.thermal: + z = state[1:-1] + else: + z = state[1:] + z = np.append(z, 1 - np.sum(z[self.property.flash_ev.fc_mask[:-1]])) + return z + + def evaluate(self, state, values): + """ + Class methods which evaluates the state operators for the element based physics + :param state: state variables [pres, comp_0, ..., comp_N-1] + :param values: values of the operators (used for storing the operator values) + :return: updated value for operators, stored in values + """ + # state and values numpy vectors: + state_np = state.to_numpy() + values_np = values.to_numpy() + + # pore pressure + pressure = state_np[0] + # get overall molar composition + z = self.get_overall_composition(state_np) + + # call flash: + nu_v, x, y, rho_phases, kin_state, _, _ = self.property.flash_ev.evaluate(state_np) + nu_s = state_np[1] + nu_v = nu_v * (1 - nu_s) # convert to overall molar fraction + nu_a = 1 - nu_v - nu_s + + # molar densities in kmol/m3 + rho_a, rho_v = rho_phases['aq'], rho_phases['gas'] + rho_s = self.property.density_ev['solid'].evaluate(pressure) / self.property.Mw['Solid'] + + # viscosities + mu_a = CP.PropsSI('V', 'T', self.temperature, 'P|liquid', bar2pa(pressure), 'Water') * 1000 + try: + mu_v = CP.PropsSI('V', 'T', self.temperature, 'P|gas', bar2pa(pressure), 'CarbonDioxide') * 1000 + except ValueError: + mu_v = 0.05 + + # Get saturations + if nu_v > 0: + sv = nu_v / rho_v / (nu_v / rho_v + nu_a / rho_a + nu_s / rho_s) + sa = nu_a / rho_a / (nu_v / rho_v + nu_a / rho_a + nu_s / rho_s) + ss = nu_s / rho_s / (nu_v / rho_v + nu_a / rho_a + nu_s / rho_s) + else: + sv = 0 + sa = nu_a / rho_a / (nu_a / rho_a + nu_s / rho_s) + ss = nu_s / rho_s / (nu_a / rho_a + nu_s / rho_s) + + # Need to normalize to get correct Brook-Corey relative permeability + sa_norm = sa / (sv + sa) + sv_norm = sv / (sv + sa) + + kr_a = self.property.rel_perm_ev['liq'].evaluate(sa_norm) + kr_v = self.property.rel_perm_ev['gas'].evaluate(sv_norm) + + # all properties are in array, and can be separate + self.x = np.array([y, x]) + self.rho_m = np.array([rho_v, rho_a]) + self.kr = np.array([kr_v, kr_a]) + self.mu = np.array([mu_v, mu_a]) + self.compr = self.property.rock_compr_ev.evaluate(pressure) + self.sat = np.array([sv_norm, sa_norm]) + + # Densities + rho_t = rho_a * sa + rho_s * ss + rho_v * sv + rho_f = rho_a * sa_norm + rho_v * sv_norm + + # Kinetic reaction rate + kin_rate = self.property.kinetic_rate_ev.evaluate(kin_state, ss, rho_s, self.min_z, self.kin_fact) + + nc = self.property.nc + nph = 2 + ne = nc + + """ CONSTRUCT OPERATORS HERE """ + values_np[:] = 0. + + """ Alpha operator represents accumulation term: """ + values_np[self.ACC_OP] = z[0] * rho_t + values_np[self.ACC_OP + 1:self.ACC_OP + nc] = (1 - ss) * z[1:] * rho_f + + """ Beta operator represents flux term: """ + for j in range(nph): + values_np[self.FLUX_OP + j * self.ne:self.FLUX_OP + j * self.ne + self.nc] = self.x[j] * self.rho_m[j] * self.kr[j] / self.mu[j] + + """ Gamma operator for diffusion (same for thermal and isothermal) """ + shift = ne + ne * nph + for j in range(nph): + values_np[self.UPSAT_OP + j] = self.compr * self.sat[j] + + """ Chi operator for diffusion """ + dif_coef = np.array([0, 1, 1, 1, 1]) * 5.2e-10 * 86400 + for i in range(nc): + for j in range(nph): + values_np[self.GRAD_OP + i * nph + j] = dif_coef[i] * self.rho_m[j] * self.x[j][i] + # values[shift + ne * j + i] = 0 + + """ Delta operator for reaction """ + for i in range(ne): + values_np[self.KIN_OP + i] = self.input_data.stoich_matrix[i] * kin_rate + + """ Gravity and Capillarity operators """ + # E3-> gravity + for i in range(nph): + values_np[self.GRAV_OP + i] = 0 + + # E4-> capillarity + for i in range(nph): + values_np[self.PC_OP + i] = 0 + + # E5_> porosity + values_np[self.PORO_OP] = 1 - ss + + # values[shift + 3 + 2 * nph + 1] = kin_state['SR'] + # values[shift + 3 + 2 * nph + 2] = kin_state['Act(H+)'] + + return 0 + +# Operators required for initialization, to convert given volume fraction to molar one +# state: (pressure, overall mineral volume fractions, fluid molar fractions) +class my_own_comp_etor(my_own_acc_flux_etor): + def __init__(self, input_data, properties): + super().__init__(input_data, properties) # Initialize base-class + self.fluid_mole = 1 + self.counter = 0 + self.props_name = ['z_solid'] + + def evaluate(self, state, values): + state_np = state.to_numpy() + values_np = values.to_numpy() + pressure = state_np[0] + ss = state_np[1] # volume fraction in initialization + + # initial flash + _, _, _, _, _, fluid_volume, _ = self.property.flash_ev.evaluate(state_np) + + # evaluate molar fraction + solid_volume = fluid_volume * ss / (1 - ss) # m3 + solid_mole = solid_volume * self.property.density_ev['solid'].evaluate(pressure) / self.property.Mw['Solid'] + nu_s = solid_mole / (solid_mole + self.fluid_mole) + values_np[0] = nu_s + + return 0 + +class my_own_rate_evaluator(operator_set_evaluator_iface): + # Simplest class existing to mankind: + def __init__(self, properties, temperature): + # Initialize base-class + super().__init__() + self.property = properties + self.temperature = temperature + + def comp_out_of_bounds(self, vec_composition): + # Check if composition sum is above 1 or element comp below 0, i.e. if point is unphysical: + temp_sum = 0 + count_corr = 0 + check_vec = np.zeros((len(vec_composition),)) + + for ith_comp in range(len(vec_composition)): + if vec_composition[ith_comp] < self.min_z: + vec_composition[ith_comp] = self.min_z + count_corr += 1 + check_vec[ith_comp] = 1 + elif vec_composition[ith_comp] > 1 - self.min_z: + vec_composition[ith_comp] = 1 - self.min_z + temp_sum += vec_composition[ith_comp] + else: + temp_sum += vec_composition[ith_comp] + + for ith_comp in range(len(vec_composition)): + if check_vec[ith_comp] != 1: + vec_composition[ith_comp] = vec_composition[ith_comp] / temp_sum * (1 - count_corr * self.min_z) + return vec_composition + + def evaluate(self, state, values): + # Composition vector and pressure from state: + state_np = state.to_numpy() + values_np = values.to_numpy() + pressure = state_np[0] + + # zc = np.append(state_np[2:], 1 - np.sum(state_np[1:])) + # Perform Flash procedure here: + vap, x, y, rho_phases, _, _, _ = self.property.flash_ev.evaluate(state_np) + + # Note: officially three phases are present now + rho_w = rho_phases['aq'] + mu_w = CP.PropsSI('V', 'T', self.temperature, 'P|liquid', bar2pa(pressure), 'Water') * 1000 # Pa * s + + rho_g = rho_phases['gas'] + + try: + mu_g = CP.PropsSI('V', 'T', self.temperature, 'P|gas', bar2pa(pressure), 'CarbonDioxide') * 1000 # Pa * s + except ValueError: + mu_g = 16.14e-6 * 1000 # Pa * s, for 50 C + + # Easiest example, constant volumetric phase rate: + values[0] = 0 # vapor phase + values[1] = 1 / mu_w # liquid phase + + return 0 + +class my_own_property_evaluator(operator_set_evaluator_iface): + def __init__(self, input_data, properties): + # Initialize base-class + super().__init__() + self.input_data = input_data + self.property = properties + self.props_name = ['z' + prop for prop in properties.flash_ev.phreeqc_species] + + def evaluate(self, state, values): + state_np = state.to_numpy() + values_np = values.to_numpy() + _, _, _, _, _, _, molar_fractions = self.property.flash_ev.evaluate(state_np) + values_np[:molar_fractions.size] = molar_fractions + + return 0 diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/physics.py b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/physics.py new file mode 100644 index 00000000000..0e5c4720fe8 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/physics.py @@ -0,0 +1,121 @@ +from darts.engines import * +from phreeqc_dissolution.operator_evaluator import my_own_acc_flux_etor, my_own_comp_etor, my_own_rate_evaluator, my_own_property_evaluator + +from darts.engines import * +from darts.physics.super.physics import Compositional + +import numpy as np +import pickle +import hashlib +import os + +# Define our own operator evaluator class +class PhreeqcDissolution(Compositional): + def __init__(self, timer, elements, n_points, axes_min, axes_max, input_data_struct, properties, + platform='cpu', itor_type='multilinear', itor_mode='adaptive', itor_precision='d', cache=True): + # Obtain properties from user input during initialization: + self.input_data_struct = input_data_struct + nc = len(elements) + NE = nc + vars = ["p"] + elements[:-1] + phases = ['vapor', 'liquid'] + self.initial_operators = {} + + super().__init__(components=elements, phases=phases, n_points=n_points, thermal=False, + min_p=axes_min[0], max_p=axes_max[0], min_z=axes_min[1], max_z=1-axes_min[1], + axes_min=axes_min, axes_max=axes_max, n_axes_points=n_points, + timer=timer, cache=cache) + self.vars = vars + + def set_operators(self): + for region in self.regions: + self.reservoir_operators[region] = my_own_acc_flux_etor(self.input_data_struct, self.property_containers[region]) + self.initial_operators[region] = my_own_comp_etor(self.input_data_struct, self.property_containers[region]) + self.property_operators[region] = my_own_property_evaluator(self.input_data_struct, self.property_containers[region]) + self.rate_operators = my_own_rate_evaluator(self.property_containers[0], self.input_data_struct.temperature) + + def set_interpolators(self, platform='cpu', itor_type='multilinear', itor_mode='adaptive', + itor_precision='d', is_barycentric: bool = False): + + # Create actual accumulation and flux interpolator: + self.acc_flux_itor = {} + self.comp_itor = {} + self.property_itor = {} + for region in self.regions: + self.acc_flux_itor[region] = self.create_interpolator(evaluator=self.reservoir_operators[region], + timer_name='reservoir interpolation', + n_vars=self.n_vars, + n_ops=self.n_ops, + n_axes_points=self.n_axes_points, + axes_min=self.axes_min, + axes_max=self.axes_max, + platform=platform, + algorithm=itor_type, + mode=itor_mode, + precision=itor_precision, + is_barycentric=is_barycentric) + + # ============================================================================================================== + # Create initialization & porosity evaluator + self.comp_itor[region] = self.create_interpolator(evaluator=self.initial_operators[region], + timer_name='comp %d interpolation' % region, + n_vars=self.n_vars, + n_ops=2, + n_axes_points=self.n_axes_points, + axes_min=self.axes_min, + axes_max=self.axes_max, + platform=platform, + algorithm=itor_type, + mode=itor_mode, + precision=itor_precision, + is_barycentric=is_barycentric) + + # ============================================================================================================== + # Create property interpolator: + self.property_itor[region] = self.create_interpolator(evaluator=self.property_operators[region], + timer_name='property %d interpolation' % region, + n_vars=self.n_vars, + n_ops=self.input_data_struct.n_prop_ops, + n_axes_points=self.n_axes_points, + axes_min=self.axes_min, + axes_max=self.axes_max, + platform=platform, + algorithm=itor_type, + mode=itor_mode, + precision=itor_precision, + is_barycentric=is_barycentric) + + # ============================================================================================================== + # Create rate interpolator: + self.rate_itor = self.create_interpolator(evaluator=self.rate_operators, + timer_name='rate %d interpolation' % region, + n_vars=self.n_vars, + n_ops=self.nph, + n_axes_points=self.n_axes_points, + axes_min=self.axes_min, + axes_max=self.axes_max, + platform=platform, + algorithm=itor_type, + mode=itor_mode, + precision=itor_precision, + is_barycentric=is_barycentric) + self.acc_flux_w_itor = self.acc_flux_itor[0] + + def define_well_controls(self): + # define well control factories + # Injection wells (upwind method requires both bhp and inj_stream for bhp controlled injection wells): + self.new_bhp_inj = lambda bhp, inj_stream: bhp_inj_well_control(bhp, value_vector(inj_stream)) + self.new_rate_gas_inj = lambda rate, inj_stream: rate_inj_well_control(self.phases, 0, self.nc, + self.nc, rate, + value_vector(inj_stream), self.rate_itor) + self.new_rate_oil_inj = lambda rate, inj_stream: rate_inj_well_control(self.phases, 1, self.nc, + self.nc, rate, + value_vector(inj_stream), self.rate_itor) + # Production wells: + self.new_bhp_prod = lambda bhp: bhp_prod_well_control(bhp) + self.new_rate_gas_prod = lambda rate: rate_prod_well_control(self.phases, 0, self.nc, + self.nc, + rate, self.rate_itor) + self.new_rate_oil_prod = lambda rate: rate_prod_well_control(self.phases, 1, self.nc, + self.nc, + rate, self.rate_itor) \ No newline at end of file diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/pitzer.dat b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/pitzer.dat new file mode 100644 index 00000000000..138b78c8e9d --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/pitzer.dat @@ -0,0 +1,998 @@ +# Pitzer.DAT for calculating pressure dependence of reactions +# and temperature dependence to 200 °C. With +# molal volumina of aqueous species and of minerals, and +# critical temperatures and pressures of gases used in Peng-Robinson's EOS. +# Details are given at the end of this file. +SOLUTION_MASTER_SPECIES +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +B B(OH)3 0 B 10.81 +Ba Ba+2 0 Ba 137.33 +Br Br- 0 Br 79.904 +C CO3-2 2 HCO3 12.0111 +C(4) CO3-2 2 HCO3 12.0111 +Ca Ca+2 0 Ca 40.08 +Cl Cl- 0 Cl 35.453 +E e- 0 0.0 0.0 +Fe Fe+2 0 Fe 55.847 +H H+ -1 H 1.008 +H(1) H+ -1 0.0 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Na Na+ 0 Na 22.9898 +O H2O 0 O 16.00 +O(-2) H2O 0 0.0 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +Si H4SiO4 0 SiO2 28.0843 +Sr Sr+2 0 Sr 87.62 +# redox-uncoupled gases +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # Oxygen gas +Mtg Mtg 0.0 Mtg 16.032 # CH4 gas +Sg H2Sg 1.0 H2Sg 34.08 # H2S gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas + +SOLUTION_SPECIES +H+ = H+ + -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 4. +# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * TK * 0.89 / (298.15 * viscos) +# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) +e- = e- +H2O = H2O +Li+ = Li+ + -dw 1.03e-9 80 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 +Na+ = Na+ + -dw 1.33e-9 122 1.52 3.70 + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1 +# for calculating densities (rho) when I > 3... + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 +K+ = K+ + -dw 1.96e-9 395 2.5 21 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.70 0 1 # ref. 1 +Mg+2 = Mg+2 + -dw 0.705e-9 111 2.4 13.7 + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1 +Ca+2 = Ca+2 + -dw 0.793e-9 97 3.4 24.6 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1 +Sr+2 = Sr+2 + -dw 0.794e-9 161 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 # ref. 1 +Ba+2 = Ba+2 + -dw 0.848e-9 46 + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 # ref. 1 +Mn+2 = Mn+2 + -dw 0.688e-9 + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 +Fe+2 = Fe+2 + -dw 0.719e-9 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # ref. 1 +Cl- = Cl- + -dw 2.03e-9 194 1.6 6.9 + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1 +CO3-2 = CO3-2 + -dw 0.955e-9 0 1.12 2.84 + -Vm 4.91 0 0 -5.41 4.76 0 0.386 89.7 -1.57e-2 1 # ref. 1 +SO4-2 = SO4-2 + -dw 1.07e-9 34 4.46 25.9 + -Vm -7.77 43.17 141.1 -42.45 3.794 0 4.97 26.5 -5.77e-2 0.45 # ref. 1 +B(OH)3 = B(OH)3 + -dw 1.1e-9 + -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt +Br- = Br- + -dw 2.01e-9 258 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2 +H4SiO4 = H4SiO4 + -dw 1.10e-9 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 +# redox-uncoupled gases +Hdg = Hdg # H2 + -dw 5.13e-9 + -Vm 6.52 0.78 0.12 # supcrt +Oxg = Oxg # O2 + -dw 2.35e-9 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt +Mtg = Mtg # CH4 + -dw 1.85e-9 + -Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 +Ntg = Ntg # N2 + -dw 1.96e-9 + -Vm 7 # Pray et al., 1952, IEC 44. 1146 +H2Sg = H2Sg # H2S + -dw 2.1e-9 + -Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 +# aqueous species +H2O = OH- + H+ + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -dw 5.27e-9 548 0.52 1e-10 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1 +CO3-2 + H+ = HCO3- + log_k 10.3393 + delta_h -3.561 kcal + -analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9 + -dw 1.18e-9 0 1.43 1e-10 + -Vm 8.54 0 -11.7 0 1.6 0 0 116 0 1 # ref. 1 +CO3-2 + 2 H+ = CO2 + H2O + log_k 16.6767 + delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -dw 1.92e-9 + -Vm 7.29 0.92 2.07 -1.23 -1.60 # ref. 1 + McBride et al. 2015, JCED 60, 171 +SO4-2 + H+ = HSO4- + log_k 1.979 + delta_h 4.91 kcal + -analytic -5.3585 0.0183412 557.2461 + -dw 1.33e-9 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # ref. 1 +H2Sg = HSg- + H+ + log_k -6.994 + delta_h 5.30 kcal + -analytical 11.17 -0.02386 -3279.0 + -dw 1.73e-9 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt +2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 +B(OH)3 + H2O = B(OH)4- + H+ + log_k -9.239 + delta_h 0 kcal +3B(OH)3 = B3O3(OH)4- + 2H2O + H+ + log_k -7.528 + delta_h 0 kcal +4B(OH)3 = B4O5(OH)4-2 + 3H2O + 2H+ + log_k -16.134 + delta_h 0 kcal +Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+ + log_k -7.589 + delta_h 0 kcal +Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+ + log_k -7.840 + delta_h 0 kcal +# Ca+2 + CO3-2 = CaCO3 + # log_k 3.151 + # delta_h 3.547 kcal + # -analytic -1228.806 -0.299440 35512.75 485.818 + # -dw 4.46e-10 # complexes: calc'd with the Pikal formula + # -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt +Mg+2 + H2O = MgOH+ + H+ + log_k -11.809 + delta_h 15.419 kcal +Mg+2 + CO3-2 = MgCO3 + log_k 2.928 + delta_h 2.535 kcal + -analytic -32.225 0.0 1093.486 12.72433 + -dw 4.21e-10 + -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt +H4SiO4 = H3SiO4- + H+ + -log_k -9.83; -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 +H4SiO4 = H2SiO4-2 + 2 H+ + -log_k -23.0; -delta_h 17.6 kcal + -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 + +PHASES +Akermanite + Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 H4SiO4 - H2O # llnl.dat + log_k 45.23 + -delta_H -289 kJ/mol + Vm 92.6 +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.362 + -analytical_expression 5.009 -2.21e-2 -796.4 # ref. 3 + -Vm 46.1 # 136.14 / 2.95 +Anthophyllite + Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat + log_k 66.80 + -delta_H -483 kJ/mol + Vm 269 +Antigorite + Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat + log_k 477.19 + -delta_H -3364 kJ/mol + Vm 1745 +Aragonite + CaCO3 = CO3-2 + Ca+2 + log_k -8.336 + delta_h -2.589 kcal + -analytic -171.8607 -.077993 2903.293 71.595 + -Vm 34.04 +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 + -Vm 65.5 +Artinite + Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O # llnl.dat + log_k 19.66 + -delta_H -130 kJ/mol + Vm 97.4 +Barite + BaSO4 = Ba+2 + SO4-2 + log_k -9.97; delta_h 6.35 kcal + -analytical_expression -282.43 -8.972e-2 5822 113.08 # ref. 3 + -Vm 52.9 +Bischofite + MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O + log_k 4.455 + -analytical_expression 7.526 -1.114e-2 115.7 # ref. 3 + Vm 127.1 +Bloedite + Na2Mg(SO4)2:4H2O = Mg++ + 2 Na+ + 2 SO4-- + 4 H2O + log_k -2.347 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite + Vm 147 +Brucite + Mg(OH)2 = Mg++ + 2 OH- + log_k -10.88 + -delta_H 4.85 kcal/mol + Vm 24.6 +Burkeite + Na6CO3(SO4)2 = CO3-2 + 2 SO4-- + 6 Na+ + log_k -0.772 + Vm 152 +Calcite + CaCO3 = CO3-2 + Ca+2 + log_k -8.406 + delta_h -2.297 kcal + -analytic 8.481 -0.032644 -2133 # ref. 3 + data from Ellis, 1959, Plummer and Busenberg, 1982 + -Vm 36.9 +Carnallite + KMgCl3:6H2O = K+ + Mg+2 + 3Cl- + 6H2O + log_k 4.35; -delta_h 1.17 + -analytical_expression 24.06 -3.11e-2 -3.09e3 # ref. 3 + Vm 173.7 +Celestite + SrSO4 = Sr+2 + SO4-2 + log_k -6.630 + -analytic -7.14 6.11E-03 75 0 0 -1.79E-05 # ref. 3 + -Vm 46.4 +Chalcedony + SiO2 + 2 H2O = H4SiO4 + -log_k -3.55; -delta_h 4.720 kcal + -Vm 23.1 +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 # phreeqc.dat + -log_k 32.2 + -delta_h -46.800 kcal + -analytic 13.248 0.0 10217.1 -6.1894 + -Vm 110 +Diopside + CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat + log_k 20.96 + -delta_H -134 kJ/mol + Vm 67.2 +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.09 + delta_h -9.436 kcal + -analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275. + -Vm 64.5 +Enstatite + MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat + log_k 11.33 + -delta_H -83 kJ/mol + Vm 31.3 +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.881 + -analytical_expression 4.479 -6.99e-3 -1.265e3 # ref. 3 + Vm 147 +Forsterite + Mg2SiO4 + 4 H+ = H4SiO4 + 2 Mg+2 # llnl.dat + log_k 27.86 + -delta_H -206 kJ/mol + Vm 43.7 +Gaylussite + CaNa2(CO3)2:5H2O = Ca+2 + 2 CO3-2 + 2 Na+ + 5 H2O + log_k -9.421 +Glaserite + NaK3(SO4)2 = Na+ + 3K+ + 2SO4-2 + log_k -3.803; -delta_h 25 + -Vm 123 +Glauberite + Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 + log_k -5.31 + -analytical_expression 218.142 0 -9285 -77.735 # ref. 3 + Vm 100.4 +Goergeyite + K2Ca5(SO4)6H2O = 2K+ + 5Ca+2 + 6SO4-2 + H2O + log_k -29.5 + -analytical_expression 1056.787 0 -52300 -368.06 # ref. 3 + -Vm 295.9 +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + -log_k -4.58; -delta_h -0.109 kcal + -analytical_expression 82.381 0 -3804.5 -29.9952 # ref. 3 + -Vm 73.9 +Halite + NaCl = Cl- + Na+ + log_k 1.570 + -analytical_expression 159.605 8.4294e-2 -3975.6 -66.857 0 -4.9364e-5 # ref. 3 + -Vm 27.1 +Hexahydrite + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.635 + -analytical_expression -0.733 -2.80e-3 -8.57e-3 # ref. 3 + Vm 132 +Huntite + CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat + log_k 10.30 + -analytical_expression -1.145e3 -3.249e-1 3.941e4 4.526e2 + Vm 130.8 +Kainite + KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O + log_k -0.193 +Kalicinite + KHCO3 = K+ + H+ + CO3-2 + log_k -9.94 # Harvie et al., 1984 +Kieserite + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -0.123 + -analytical_expression 47.24 -0.12077 -5.356e3 0 0 7.272e-5 # ref. 3 + Vm 53.8 +Labile_S + Na4Ca(SO4)3:2H2O = 4Na+ + Ca+2 + 3SO4-2 + 2H2O + log_k -5.672 +Leonhardite + MgSO4:4H2O = Mg+2 + SO4-2 + 4H2O + log_k -0.887 +Leonite + K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O + log_k -3.979 +Magnesite + MgCO3 = CO3-2 + Mg+2 + log_k -7.834 + delta_h -6.169 + Vm 28.3 +MgCl2_2H2O + MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O + -analytical_expression -10.273 0 7.403e3 # ref. 3 +MgCl2_4H2O + MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O + -analytical_expression 12.98 -2.013e-2 # ref. 3 +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Vm 216 +Misenite + K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+ + log_k -10.806 +Nahcolite + NaHCO3 = CO3-2 + H+ + Na+ + log_k -10.742 + Vm 38.0 +Natron + Na2CO3:10H2O = CO3-2 + 2 Na+ + 10 H2O + log_k -0.825 +Nesquehonite + MgCO3:3H2O = CO3-2 + Mg+2 + 3 H2O + log_k -5.167 +Pentahydrite + MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O + log_k -1.285 +Pirssonite + Na2Ca(CO3)2:2H2O = 2Na+ + Ca+2 + 2CO3-2 + 2 H2O + log_k -9.234 +Polyhalite + K2MgCa2(SO4)4:2H2O = 2K+ + Mg+2 + 2 Ca+2 + 4SO4-2 + 2 H2O + log_k -13.744 + Vm 218 +Portlandite + Ca(OH)2 = Ca+2 + 2 OH- + log_k -5.190 +Quartz + SiO2 + 2 H2O = H4SiO4 + -log_k -3.98; -delta_h 5.990 kcal + -Vm 22.67 +Schoenite + K2Mg(SO4)2:6H2O = 2K+ + Mg+2 + 2 SO4-2 + 6H2O + log_k -4.328 +Sepiolite(d) + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat + -log_k 18.66 + -Vm 162 +Sepiolite + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat + -log_k 15.760 + -delta_h -10.700 kcal + -Vm 154 +SiO2(a) + SiO2 + 2 H2O = H4SiO4 + -log_k -2.71; -delta_h 3.340 kcal + -analytic 20.42 3.107e-3 -1492 -7.68 # ref. 3 + -Vm 25.7 +Sylvite + KCl = K+ + Cl- + log_k 0.90; -delta_h 8 + -analytical_expression -50.571 9.8815e-2 1.3135e4 0 -1.3754e6 -7.393e-5 # ref. 3 + Vm 37.5 +Syngenite + K2Ca(SO4)2:H2O = 2K+ + Ca+2 + 2SO4-2 + H2O + log_k -6.43; -delta_h -32.65 # ref. 3 + -Vm 127.3 +Talc + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 # phreeqc.dat + -log_k 21.399 + -delta_h -46.352 kcal + -Vm 140 +Thenardite + Na2SO4 = 2 Na+ + SO4-2 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -Vm 52.9 +Trona + Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2CO3-2 + 2H2O + log_k -11.384 + Vm 106 +Borax + Na2(B4O5(OH)4):8H2O + 2 H+ = 4 B(OH)3 + 2 Na+ + 5 H2O + log_k 12.464 + Vm 223 +Boric_acid,s + B(OH)3 = B(OH)3 + log_k -0.030 +KB5O8:4H2O + KB5O8:4H2O + 3H2O + H+ = 5B(OH)3 + K+ + log_k 4.671 +K2B4O7:4H2O + K2B4O7:4H2O + H2O + 2H+ = 4B(OH)3 + 2K+ + log_k 13.906 +NaBO2:4H2O + NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3H2O + log_k 9.568 +NaB5O8:5H2O + NaB5O8:5H2O + 2H2O + H+ = 5B(OH)3 + Na+ + log_k 5.895 +Teepleite + Na2B(OH)4Cl + H+ = B(OH)3 + 2Na+ + Cl- + H2O + log_k 10.840 +CO2(g) + CO2 = CO2 + log_k -1.468 + delta_h -4.776 kcal + -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 + -T_c 304.2 # critical T, K + -P_c 72.80 # critical P, atm + -Omega 0.225 # acentric factor +H2O(g) + H2O = H2O + log_k 1.506; delta_h -44.03 kJ + -T_c 647.3 # critical T, K + -P_c 217.60 # critical P, atm + -Omega 0.344 # acentric factor + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 +# redox-uncoupled gases +Oxg(g) + Oxg = Oxg + -analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005 + T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 +Hdg(g) + Hdg = Hdg + -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 + -T_c 33.2 ; -P_c 12.80 ; -Omega -0.225 +Ntg(g) + Ntg = Ntg + -analytic -58.453 1.81800E-03 3199 17.909 -27460 + T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 +Mtg(g) + Mtg = Mtg + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 +H2Sg(g) + H2Sg = H+ + HSg- + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 +PITZER +-B0 + B(OH)4- K+ 0.035 + B(OH)4- Na+ -0.0427 + B3O3(OH)4- K+ -0.13 + B3O3(OH)4- Na+ -0.056 + B4O5(OH)4-2 K+ -0.022 + B4O5(OH)4-2 Na+ -0.11 + Ba+2 Br- 0.31455 0 0 -0.33825E-3 + Ba+2 Cl- 0.5268 0 0 0 0 4.75e4 # ref. 3 + Ba+2 OH- 0.17175 + Br- H+ 0.1960 0 0 -2.049E-4 + Br- K+ 0.0569 0 0 7.39E-4 + Br- Li+ 0.1748 0 0 -1.819E-4 + Br- Mg+2 0.4327 0 0 -5.625E-5 + Br- Na+ 0.0973 0 0 7.692E-4 + Br- Sr+2 0.331125 0 0 -0.32775E-3 + Ca+2 Br- 0.3816 0 0 -5.2275E-4 + Ca+2 Cl- 0.3159 0 0 -3.27e-4 1.4e-7 # ref. 3 + Ca+2 HCO3- 0.4 + Ca+2 HSO4- 0.2145 + Ca+2 OH- -0.1747 + Ca+2 SO4-2 0 # ref. 3 + CaB(OH)4+ Cl- 0.12 + Cl- Fe+2 0.335925 + Cl- H+ 0.1775 0 0 -3.081E-4 + Cl- K+ 0.04808 -758.48 -4.7062 0.010072 -3.7599e-6 # ref. 3 + Cl- Li+ 0.1494 0 0 -1.685E-4 + Cl- Mg+2 0.351 0 0 -9.32e-4 5.94e-7 # ref. 3 + Cl- MgB(OH)4+ 0.16 + Cl- MgOH+ -0.1 + Cl- Mn+2 0.327225 + Cl- Na+ 7.534e-2 9598.4 35.48 -5.8731e-2 1.798e-5 -5e5 # ref. 3 + Cl- Sr+2 0.2858 0 0 0.717E-3 + CO3-2 K+ 0.1488 0 0 1.788E-3 + CO3-2 Na+ 0.0399 0 0 1.79E-3 + Fe+2 HSO4- 0.4273 + Fe+2 SO4-2 0.2568 + H+ HSO4- 0.2065 + H+ SO4-2 0.0298 + HCO3- K+ 0.0296 0 0 0.996E-3 + HCO3- Mg+2 0.329 + HCO3- Na+ -0.018 # ref. 3 + new -analytic for calcite + HCO3- Sr+2 0.12 + HSO4- K+ -0.0003 + HSO4- Mg+2 0.4746 + HSO4- Na+ 0.0454 + K+ OH- 0.1298 + K+ SO4-2 3.17e-2 0 0 9.28e-4 # ref. 3 + Li+ OH- 0.015 + Li+ SO4-2 0.136275 0 0 0.5055E-3 + Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3 + Mn+2 SO4-2 0.2065 + Na+ OH- 0.0864 0 0 7.00E-4 + Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3 + SO4-2 Sr+2 0.200 0 0 -2.9E-3 +-B1 + B(OH)4- K+ 0.14 + B(OH)4- Na+ 0.089 + B3O3(OH)4- Na+ -0.910 + B4O5(OH)4-2 Na+ -0.40 + Ba+2 Br- 1.56975 0 0 6.78E-3 + Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3 + Ba+2 OH- 1.2 + Br- H+ 0.3564 0 0 4.467E-4 + Br- K+ 0.2212 0 0 17.40E-4 + Br- Li+ 0.2547 0 0 6.636E-4 + Br- Mg+2 1.753 0 0 3.8625E-3 + Br- Na+ 0.2791 0 0 10.79E-4 + Br- Sr+2 1.7115 0 0 6.5325E-3 + Ca+2 Br- 1.613 0 0 6.0375E-3 + Ca+2 Cl- 1.614 0 0 7.63e-3 -8.19e-7 # ref. 3 + Ca+2 HCO3- 2.977 # ref. 3 + new -analytic for calcite + Ca+2 HSO4- 2.53 + Ca+2 OH- -0.2303 + Ca+2 SO4-2 3.546 0 0 5.77e-3 # ref. 3 + Cl- Fe+2 1.53225 + Cl- H+ 0.2945 0 0 1.419E-4 + Cl- K+ 0.2168 0 -6.895 2.262e-2 -9.293e-6 -1e5 # ref. 3 + Cl- Li+ 0.3074 0 0 5.366E-4 + Cl- Mg+2 1.65 0 0 -1.09e-2 2.60e-5 # ref. 3 + Cl- MgOH+ 1.658 + Cl- Mn+2 1.55025 + Cl- Na+ 0.2769 1.377e4 46.8 -6.9512e-2 2e-5 -7.4823e5 # ref. 3 + Cl- Sr+2 1.667 0 0 2.8425E-3 + CO3-2 K+ 1.43 0 0 2.051E-3 + CO3-2 Na+ 1.389 0 0 2.05E-3 + Fe+2 HSO4- 3.48 + Fe+2 SO4-2 3.063 + H+ HSO4- 0.5556 + HCO3- K+ 0.25 0 0 1.104E-3 # ref. 3 + HCO3- Mg+2 0.6072 + HCO3- Na+ 0 # ref. 3 + new -analytic for calcite + HSO4- K+ 0.1735 + HSO4- Mg+2 1.729 + HSO4- Na+ 0.398 + K+ OH- 0.32 + K+ SO4-2 0.756 -1.514e4 -80.3 0.1091 # ref. 3 + Li+ OH- 0.14 + Li+ SO4-2 1.2705 0 0 1.41E-3 + Mg+2 SO4-2 3.367 -5.78e3 0 -1.48e-1 1.576e-4 # ref. 3 + Mn+2 SO4-2 2.9511 + Na+ OH- 0.253 0 0 1.34E-4 + Na+ SO4-2 0.956 2.663e3 0 1.158e-2 0 -3.194e5 # ref. 3 + SO4-2 Sr+2 3.1973 0 0 27e-3 +-B2 + Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3 + Ca+2 OH- -5.72 + Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3 + Fe+2 SO4-2 -42.0 + HCO3- Na+ 8.22 0 0 -0.049 # ref. 3 + new -analytic for calcite + Mg+2 SO4-2 -32.45 0 -3.236e3 21.812 -1.8859e-2 # ref. 3 + Mn+2 SO4-2 -40.0 + SO4-2 Sr+2 -54.24 0 0 -0.42 +-C0 + B(OH)4- Na+ 0.0114 + Ba+2 Br- -0.0159576 + Ba+2 Cl- -0.143 -114.5 # ref. 3 + Br- Ca+2 -0.00257 + Br- H+ 0.00827 0 0 -5.685E-5 + Br- K+ -0.00180 0 0 -7.004E-5 + Br- Li+ 0.0053 0 0 -2.813E-5 + Br- Mg+2 0.00312 + Br- Na+ 0.00116 0 0 -9.30E-5 + Br- Sr+2 0.00122506 + Ca+2 Cl- 1.4e-4 -57 -0.098 -7.83e-4 7.18e-7 # ref. 3 + Ca+2 SO4-2 0.114 # ref. 3 + Cl- Fe+2 -0.00860725 + Cl- H+ 0.0008 0 0 6.213E-5 + Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3 + Cl- Li+ 0.00359 0 0 -4.520E-5 + Cl- Mg+2 0.00651 0 0 -2.50e-4 2.418e-7 # ref. 3 + Cl- Mn+2 -0.0204972 + Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3 + Cl- Sr+2 -0.00130 + CO3-2 K+ -0.0015 + CO3-2 Na+ 0.0044 + Fe+2 SO4-2 0.0209 + H+ SO4-2 0.0438 + HCO3- K+ -0.008 + K+ OH- 0.0041 + K+ SO4-2 8.18e-3 -625 -3.30 4.06e-3 # ref. 3 + Li+ SO4-2 -0.00399338 0 0 -2.33345e-4 + Mg+2 SO4-2 2.875e-2 0 -2.084 1.1428e-2 -8.228e-6 # ref. 3 + Mn+2 SO4-2 0.01636 + Na+ OH- 0.0044 0 0 -18.94E-5 + Na+ SO4-2 3.418e-3 -384 0 -8.451e-4 0 5.177e4 # ref. 3 +-THETA + B(OH)4- Cl- -0.065 + B(OH)4- SO4-2 -0.012 + B3O3(OH)4- Cl- 0.12 + B3O3(OH)4- HCO3- -0.10 + B3O3(OH)4- SO4-2 0.10 + B4O5(OH)4-2 Cl- 0.074 + B4O5(OH)4-2 HCO3- -0.087 + B4O5(OH)4-2 SO4-2 0.12 + Ba+2 Na+ 0.07 # ref. 3 + Br- OH- -0.065 + Ca+2 H+ 0.092 + Ca+2 K+ -5.35e-3 0 0 3.08e-4 # ref. 3 + Ca+2 Mg+2 0.007 + Ca+2 Na+ 9.22e-2 0 0 -4.29e-4 1.21e-6 # ref. 3 + Cl- CO3-2 -0.02 + Cl- HCO3- 0.03 + Cl- HSO4- -0.006 + Cl- OH- -0.05 + Cl- SO4-2 0.03 # ref. 3 + CO3-2 OH- 0.1 + CO3-2 SO4-2 0.02 + H+ K+ 0.005 + H+ Mg+2 0.1 + H+ Na+ 0.036 + HCO3- CO3-2 -0.04 + HCO3- SO4-2 0.01 + K+ Na+ -0.012 + Mg+2 Na+ 0.07 + Na+ Sr+2 0.051 + OH- SO4-2 -0.013 +-LAMDA + B(OH)3 Cl- 0.091 + B(OH)3 K+ -0.14 + B(OH)3 Na+ -0.097 + B(OH)3 SO4-2 0.018 + B3O3(OH)4- B(OH)3 -0.20 + Ca+2 CO2 0.183 + Ca+2 H4SiO4 0.238 # ref. 3 + Cl- CO2 -0.005 + Cl- H2Sg -0.005 + Cl- (H2Sg)2 -0.005 + CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150°C + CO2 HSO4- -0.003 + CO2 K+ 0.051 + CO2 Mg+2 0.183 + CO2 Na+ 0.085 + CO2 SO4-2 0.075 # Rumpf and Maurer, 1993. + H2Sg Na+ 0.1047 0 -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064 + H2Sg SO4-2 0 0 0.679 + (H2Sg)2 Na+ 0.0123 0 0.256 + H4SiO4 K+ 0.0298 # ref. 3 + H4SiO4 Li+ 0.143 # ref. 3 + H4SiO4 Mg+2 0.238 -1788 -9.023 0.0103 # ref. 3 + H4SiO4 Na+ 0.0566 75.3 0.115 # ref. 3 + H4SiO4 SO4-2 -0.085 0 0.28 -8.25e-4 # ref. 3 +-ZETA + B(OH)3 Cl- H+ -0.0102 + B(OH)3 Na+ SO4-2 0.046 + Cl- H4SiO4 K+ -0.0153 # ref. 3 + Cl- H4SiO4 Li+ -0.0196 # ref. 3 + CO2 Na+ SO4-2 -0.015 + H2Sg Cl- Na+ -0.0123 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064 + H2Sg Na+ SO4-2 0.157 + (H2Sg)2 Cl- Na+ 0.0119 + (H2Sg)2 Na+ SO4-2 -0.167 +-PSI + B(OH)4- Cl- Na+ -0.0073 + B3O3(OH)4- Cl- Na+ -0.024 + B4O5(OH)4-2 Cl- Na+ 0.026 + Br- K+ Na+ -0.0022 + Br- K+ OH- -0.014 + Br- Na+ H+ -0.012 + Br- Na+ OH- -0.018 + Ca+2 Cl- H+ -0.015 + Ca+2 Cl- K+ -0.025 + Ca+2 Cl- Mg+2 -0.012 + Ca+2 Cl- Na+ -1.48e-2 0 0 -5.2e-6 # ref. 3 + Ca+2 Cl- OH- -0.025 + Ca+2 Cl- SO4-2 -0.122 0 0 -1.21e-3 # ref. 3 + Ca+2 K+ SO4-2 -0.0365 # ref. 3 + Ca+2 Mg+2 SO4-2 0.024 + Ca+2 Na+ SO4-2 -0.055 17.2 # ref. 3 + Cl- Br- K+ 0 + Cl- CO3-2 K+ 0.004 + Cl- CO3-2 Na+ 0.0085 + Cl- H+ K+ -0.011 + Cl- H+ Mg+2 -0.011 + Cl- H+ Na+ -0.004 + Cl- HCO3- Mg+2 -0.096 + Cl- HCO3- Na+ 0 # ref. 3 + new -analytic for calcite + Cl- HSO4- H+ 0.013 + Cl- HSO4- Na+ -0.006 + Cl- K+ Mg+2 -0.022 -14.27 # ref. 3 + Cl- K+ Na+ -0.0015 0 0 1.8e-5 # ref. 3 + Cl- K+ OH- -0.006 + Cl- K+ SO4-2 -1e-3 # ref. 3 + Cl- Mg+2 MgOH+ 0.028 + Cl- Mg+2 Na+ -0.012 -9.51 # ref. 3 + Cl- Mg+2 SO4-2 -0.008 32.63 # ref. 3 + Cl- Na+ OH- -0.006 + Cl- Na+ SO4-2 0 # ref. 3 + Cl- Na+ Sr+2 -0.0021 + CO3-2 HCO3- K+ 0.012 + CO3-2 HCO3- Na+ 0.002 + CO3-2 K+ Na+ 0.003 + CO3-2 K+ OH- -0.01 + CO3-2 K+ SO4-2 -0.009 + CO3-2 Na+ OH- -0.017 + CO3-2 Na+ SO4-2 -0.005 + H+ HSO4- K+ -0.0265 + H+ HSO4- Mg+2 -0.0178 + H+ HSO4- Na+ -0.0129 + H+ K+ Br- -0.021 + H+ K+ SO4-2 0.197 + HCO3- K+ Na+ -0.003 + HCO3- Mg+2 SO4-2 -0.161 + HCO3- Na+ SO4-2 -0.005 + HSO4- K+ SO4-2 -0.0677 + HSO4- Mg+2 SO4-2 -0.0425 + HSO4- Na+ SO4-2 -0.0094 + K+ Mg+2 SO4-2 -0.048 + K+ Na+ SO4-2 -0.010 + K+ OH- SO4-2 -0.050 + Mg+2 Na+ SO4-2 -0.015 + Na+ OH- SO4-2 -0.009 +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + log_k 0.0 + + Na+ + X- = NaX + log_k 0.0 + + K+ + X- = KX + log_k 0.7 + delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + log_k -0.08 + delta_h 1.4 # Merriam & Thomas, 1956 + + Ca+2 + 2X- = CaX2 + log_k 0.8 + delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2X- = MgX2 + log_k 0.6 + delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2X- = SrX2 + log_k 0.91 + delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2X- = BaX2 + log_k 0.91 + delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2X- = MnX2 + log_k 0.52 + + Fe+2 + 2X- = FeX2 + log_k 0.44 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + log_k 0.0 + + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + log_k 0.0 + + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + log_k -8.93 # = -pKa2,int + +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + log_k -17.60 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + log_k -7.2 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + log_k -3.5 # table 10.5 +# Iron +# Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ +# log_k 0.7 # LFER using table 10.5 + +# Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ +# log_k -2.5 # LFER using table 10.5 + +# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + log_k -0.95 +# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + log_k -2.98 + + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + log_k -11.55 + +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O + log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + log_k 0.79 +# +# Carbonate: Van Geen et al., 1994 reoptimized for HFO +# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L +# + Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O + log_k 12.56 + + Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O + log_k 20.62 +# +# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. +# + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 + +END +MEAN GAM +CaCl2 +CaSO4 +CaCO3 +Ca(OH)2 +MgCl2 +MgSO4 +MgCO3 +Mg(OH)2 +NaCl +Na2SO4 +NaHCO3 +Na2CO3 +NaOH +KCl +K2SO4 +KHCO3 +K2CO3 +KOH +HCl +H2SO4 +HBr + +END + +# For the reaction aA + bB = cC + dD, +# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), +# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). +# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. +# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. +# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# hard-coded in calc_PR(): +# kij CH4 CO2 H2S N2 +# H2O 0.49 0.19 0.19 0.49 +# ============================================================================================= +# The molar volumes of solids are entered with +# -Vm vm cm3/mol +# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. +# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from +# Deer, Howie and Zussman, The rock-forming minerals, Longman. +# -------------------- +# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- +# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# The volume (cm3/mol) is +# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + +# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) +# + z^2 / 2 * Av * f(I^0.5) +# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 +# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). +# 41.84 transforms cal/bar/mol into cm3/mol. +# pb is pressure in bar. +# W * QBrn is the energy of solvation, QBrn is the pressure dependence of the Born equation, +# W is fitted on measured solution densities. +# z is charge of the solute species. +# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-Hückel equation: +# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), +# a0 = -gamma x for cations, = 0 for anions. +# For details, consult ref. 1. +# +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. +# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 3: Appelo, 2015, Appl. Geochem. 55, 62–71. +# http://www.hydrochemistry.eu/pub/pitzer_db/appendix.zip contains example files +# for the high P,T Pitzer model and improvements for Calcite. +# ref. 4: Appelo, 2017, Cem. Concr. Res. 101, 102-113. +# +# ============================================================================================= +# It remains the responsibility of the user to check the calculated results, for example with +# measured solubilities as a function of (P, T). diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/xlin.geos b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/xlin.geos new file mode 100644 index 00000000000..1b968692e33 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/xlin.geos @@ -0,0 +1,100 @@ +4.499999999999999877e-04 +1.350000000000000071e-03 +2.249999999999999830e-03 +3.150000000000000022e-03 +4.049999999999999781e-03 +4.949999999999999539e-03 +5.850000000000000165e-03 +6.749999999999999924e-03 +7.649999999999999682e-03 +8.550000000000000308e-03 +9.450000000000000067e-03 +1.034999999999999983e-02 +1.125000000000000132e-02 +1.215000000000000108e-02 +1.305000000000000084e-02 +1.395000000000000059e-02 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+8.505000000000000060e-02 +8.594999999999999862e-02 +8.685000000000001052e-02 +8.775000000000000855e-02 +8.865000000000000657e-02 +8.955000000000000460e-02 diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/zlin.geos b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/zlin.geos new file mode 100644 index 00000000000..4a9056553a6 --- /dev/null +++ b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/zlin.geos @@ -0,0 +1 @@ +3.000000000000000062e-03 From 88f4f715a5f664b6fdd543d276a1af2689cf6021 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Thu, 17 Apr 2025 14:58:43 +0200 Subject: [PATCH 30/42] Clean up OBL examples, they are moved to geosPythonPackages --- .../2ph3c_square/2ph3c_square_obl.py | 121 - .../2ph3c_square/input_file_adaptive.xml | 34 - .../2ph3c_square/input_file_base.xml | 189 - .../2ph3c_square/input_file_static.xml | 34 - .../2ph3c_square/obl_table.txt | 125004 --------------- .../phreeqc_dissolution/1d_setup.xml | 258 - .../phreeqc_dissolution/2d_setup.xml | 267 - .../phreeqc_dissolution/calcite_2D.txt | 10000 -- .../phreeqc_dissolution/main.py | 82 - .../phreeqc_dissolution/model.py | 381 - .../phreeqc_dissolution/phreeqc.dat | 1853 - .../phreeqc_dissolution/conversions.py | 78 - .../phreeqc_dissolution/operator_evaluator.py | 281 - .../phreeqc_dissolution/physics.py | 121 - .../phreeqc_dissolution/pitzer.dat | 998 - .../phreeqc_dissolution/xlin.geos | 100 - .../phreeqc_dissolution/ylin.geos | 100 - .../phreeqc_dissolution/zlin.geos | 1 - 18 files changed, 139902 deletions(-) delete mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/2ph3c_square_obl.py delete mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_adaptive.xml delete mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_base.xml delete mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_static.xml delete mode 100644 inputFiles/compositionalMultiphaseFlow/2ph3c_square/obl_table.txt delete mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/1d_setup.xml delete mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/2d_setup.xml delete mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/calcite_2D.txt delete mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/main.py delete mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/model.py delete mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc.dat delete mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/conversions.py delete mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/operator_evaluator.py delete mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/physics.py delete mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/pitzer.dat delete mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/xlin.geos delete mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/ylin.geos delete mode 100644 inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/zlin.geos diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/2ph3c_square_obl.py b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/2ph3c_square_obl.py deleted file mode 100644 index 20eb1c44a5b..00000000000 --- a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/2ph3c_square_obl.py +++ /dev/null @@ -1,121 +0,0 @@ -# ------------------------------------------------------------------------------------------------------------ -# SPDX-License-Identifier: LGPL-2.1-only -# -# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC -# Copyright (c) 2018-2024 Total, S.A -# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University -# Copyright (c) 2023-2024 Chevron -# Copyright (c) 2019- GEOS/GEOSX Contributors -# Copyright (c) 2019- INRIA project-team Makutu -# All rights reserved -# -# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. -# ------------------------------------------------------------------------------------------------------------ - -import numpy as np -from mpi4py import MPI - -from geos.pygeos_tools.utilities.input import XML -from geos.pygeos_tools.utilities.solvers import ReservoirSolver - -from darts.models.darts_model import DartsModel -from darts.physics.super.physics import Compositional -from darts.physics.super.property_container import PropertyContainer -from darts.physics.properties.flash import ConstantK -from darts.physics.properties.basic import ConstFunc, PhaseRelPerm -from darts.physics.properties.density import DensityBasic - -class Model(DartsModel): - def __init__(self, n_points=50): - # Call base class constructor - super().__init__() - self.n_obl_points = n_points - self.set_physics() - - def set_physics(self): - """Physical properties""" - self.zero = 1e-8 - # Create property containers: - components = ['CO2', 'C1', 'H2O'] - phases = ['gas', 'oil'] - thermal = 0 - Mw = [44.01, 16.04, 18.015] - - property_container = PropertyContainer(phases_name=phases, components_name=components, - Mw=Mw, min_z=self.zero / 10, temperature=1.) - - """ properties correlations """ - property_container.flash_ev = ConstantK(len(components), [4, 2, 1e-1], self.zero) - property_container.density_ev = dict([('gas', DensityBasic(compr=1e-3, dens0=200)), - ('oil', DensityBasic(compr=1e-5, dens0=600))]) - property_container.viscosity_ev = dict([('gas', ConstFunc(0.05)), - ('oil', ConstFunc(0.5))]) - property_container.rel_perm_ev = dict([('gas', PhaseRelPerm("gas")), - ('oil', PhaseRelPerm("oil"))]) - - """ Activate physics """ - self.physics = Compositional(components, phases, self.timer, - n_points=self.n_obl_points, min_p=1, max_p=300, min_z=self.zero/10, max_z=1-self.zero/10) - self.physics.add_property_region(property_container) - self.engine = self.physics.init_physics(platform='cpu') - return - -def run_darts_model(xml_name: str, darts_model=None): - comm = MPI.COMM_WORLD - rank = comm.Get_rank() - - xml = XML(xml_name) - - solver = ReservoirSolver() - solver.initialize(rank=rank, xml=xml) - solver.initialDt = solver.geosx.get_wrapper("Events/solver_1/forceDt").value()[0] - solver.dt = solver.initialDt - - functions = solver.geosx.get_group("/Functions").groups() - for func in functions: - if hasattr(func, 'setAxes') and darts_model is not None: - func.setAxes( darts_model.physics.n_vars, - darts_model.physics.n_ops, - list(darts_model.physics.axes_min), - list(darts_model.physics.axes_max), - list(darts_model.physics.n_axes_points) ) - func.setEvaluateFunction(darts_model.physics.reservoir_operators[0].evaluate) - print("Adaptive OBL interpolator is configured.") - - if rank == 0: - print() - print("===============================================================") - print(" Running pygeosx with solver:", solver.solver) - print(" simulation duration: ", solver.maxTime) - print(" initial timestep: ", solver.initialDt) - print("===============================================================") - solver.applyInitialConditions() - - time = 0 - cycle = 0 - - solver.outputVtk(time) - while time < solver.maxTime: - if rank == 0: - if solver.initialDt is not None: - print(f"time = {time:.3f}s, dt = {solver.initialDt:.4f}, iter = {cycle+1}") - else: - print(f"time = {time:.3f}s, dt is None, iter = {cycle+1}") - solver.execute(time) - solver.updateTimeStep() - solver.outputVtk(time) - time += solver.initialDt - cycle += 1 - solver.cleanup(time) - - comm.Barrier() - - -# run adaptive OBL -print("\n" + "="*30 + " RUNNING ADAPTIVE OBL " + "="*30 + "\n") -darts_model = Model() -run_darts_model(xml_name="input_file_adaptive.xml", darts_model=darts_model) - -# run static OBL -print("\n" + "="*30 + " RUNNING STATIC OBL " + "="*30 + "\n") -run_darts_model(xml_name="input_file_static.xml") diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_adaptive.xml b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_adaptive.xml deleted file mode 100644 index 209e357dfa6..00000000000 --- a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_adaptive.xml +++ /dev/null @@ -1,34 +0,0 @@ - - - - - - - - - - - - - - - - - - diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_base.xml b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_base.xml deleted file mode 100644 index b006dced6ff..00000000000 --- a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_base.xml +++ /dev/null @@ -1,189 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_static.xml b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_static.xml deleted file mode 100644 index 07cf049c000..00000000000 --- a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/input_file_static.xml +++ /dev/null @@ -1,34 +0,0 @@ - - - - - - - - - - - - - - - - - - diff --git a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/obl_table.txt b/inputFiles/compositionalMultiphaseFlow/2ph3c_square/obl_table.txt deleted file mode 100644 index 1b7763fde62..00000000000 --- a/inputFiles/compositionalMultiphaseFlow/2ph3c_square/obl_table.txt +++ /dev/null @@ -1,125004 +0,0 @@ -3 28 -50 1.0 300.0 -50 1e-09 0.999999999 -50 1e-09 0.999999999 -3.330558e-08 3.330558e-08 33.30558 0.0 0.0 0.0 6.661116e-08 6.661116e-08 66.61116 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 -3.338026e-08 0.6812299 32.69903 0.0 0.0 0.0 6.676052e-08 1.3624598 65.39806 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 -3.345528e-08 1.3655217 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0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 -3.399001e-08 6.2430634 27.746948 0.0 0.0 0.0 6.798002e-08 12.486127 55.493896 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 -3.40678e-08 6.9526124 27.115187 0.0 0.0 0.0 6.81356e-08 13.905225 54.230373 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 -3.4145945e-08 7.6654162 26.480528 0.0 0.0 0.0 6.829189e-08 15.3308325 52.961056 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 -3.422445e-08 8.381498 25.84295 0.0 0.0 0.0 6.84489e-08 16.762997 51.6859 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 -3.4303316e-08 9.10088 25.202436 0.0 0.0 0.0 6.860663e-08 18.20176 50.404873 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 0.0 1.0 -3.4382545e-08 9.8235855 24.558962 0.0 0.0 0.0 6.876509e-08 19.647171 49.117924 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 600.0 0.0 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a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/main.py b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/main.py deleted file mode 100644 index afe13e5dd39..00000000000 --- a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/main.py +++ /dev/null @@ -1,82 +0,0 @@ -# ------------------------------------------------------------------------------------------------------------ -# SPDX-License-Identifier: LGPL-2.1-only -# -# Copyright (c) 2016-2024 Lawrence Livermore National Security LLC -# Copyright (c) 2018-2024 Total, S.A -# Copyright (c) 2018-2024 The Board of Trustees of the Leland Stanford Junior University -# Copyright (c) 2023-2024 Chevron -# Copyright (c) 2019- GEOS/GEOSX Contributors -# Copyright (c) 2019- INRIA project-team Makutu -# All rights reserved -# -# See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. -# ------------------------------------------------------------------------------------------------------------ - -import numpy as np -from mpi4py import MPI - -from geos.pygeos_tools.utilities.input import XML -from geos.pygeos_tools.utilities.solvers import ReservoirSolver - -from model import Model - -def run_darts_model(domain: str, xml_name: str, darts_model=None): - comm = MPI.COMM_WORLD - rank = comm.Get_rank() - - xml = XML(xml_name) - - solver = ReservoirSolver() - solver.initialize(rank=rank, xml=xml) - - functions = solver.geosx.get_group("/Functions").groups() - for func in functions: - if hasattr(func, 'setAxes') and darts_model is not None: - func.setAxes( darts_model.physics.n_vars, - darts_model.physics.n_ops, - list(darts_model.physics.axes_min), - list(darts_model.physics.axes_max), - list(darts_model.physics.n_axes_points) ) - func.setEvaluateFunction(darts_model.physics.reservoir_operators[0].evaluate) - print("Adaptive OBL interpolator is configured.") - - solver.applyInitialConditions() - - time = 0 - cycle = 0 - solver.initialDt = 8.64 - solver.dt = solver.initialDt - - solver.outputVtk(time) - while time < solver.maxTime: - # choose new timestep - if domain == '1D': - if time < 48: solver.initialDt = 4.0 - elif time < 240: solver.initialDt = 8.64 - elif time < 3600: solver.initialDt = 86.4 - elif time < 6 * 8640: solver.initialDt = 240.0 - elif time < 2 * 86400: solver.initialDt = 900.0 - else: solver.initialDt = 3600.0 - elif domain == '2D': - if time < 24: solver.initialDt = 4.0 - elif time < 120: solver.initialDt = 8.64 - elif time < 300: solver.initialDt = 2 * 8.64 - elif time < 1400: solver.initialDt = 60.0 - elif time < 4 * 3600: solver.initialDt = 300.0 - elif time < 9 * 3600: solver.initialDt = 200.0 - else: solver.initialDt = 100.0 - if rank == 0: - print(f"time = {time:.3f}s, dt = {solver.initialDt:.4f}, step = {cycle+1}") - # run simulation - solver.execute(time) - time += solver.initialDt - if cycle % 5 == 0: - solver.outputVtk(time) - cycle += 1 - solver.cleanup(time) - - comm.Barrier() - - -darts_model = Model() -run_darts_model(domain='2D', xml_name="2d_setup.xml", darts_model=darts_model) \ No newline at end of file diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/model.py b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/model.py deleted file mode 100644 index 0b80fc2b0c9..00000000000 --- a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/model.py +++ /dev/null @@ -1,381 +0,0 @@ -# from reservoir import StructReservoir -from phreeqc_dissolution.conversions import convert_composition, correct_composition, calculate_injection_stream, \ - get_mole_fractions, convert_rate, bar2atm -from phreeqc_dissolution.physics import PhreeqcDissolution - -from darts.models.darts_model import DartsModel -from darts.reservoirs.struct_reservoir import StructReservoir - -from darts.physics.super.property_container import PropertyContainer -from darts.physics.properties.density import DensityBasic -from darts.physics.properties.basic import ConstFunc - -from darts.engines import * - -import numpy as np -import pickle, h5py -import os -from math import fabs -import warnings - -try: - from phreeqpy.iphreeqc.phreeqc_com import IPhreeqc -except ImportError: - from phreeqpy.iphreeqc.phreeqc_dll import IPhreeqc - -# Definition of your input parameter data structure, -# change as you see fit (when you need more constant values, etc.)!! -class MyOwnDataStruct: - def __init__(self, nc, zmin, temp, stoich_matrix, pressure_init, kin_fact, exp_w=1, exp_g=1): - """ - Data structure class which holds various input parameters for simulation - :param nc: number of components used in simulation - :param zmin: actual 0 used for composition (usually >0, around some small epsilon) - :param temp: temperature - """ - self.num_comp = nc - self.min_z = zmin - self.temperature = temp - self.stoich_matrix = stoich_matrix - self.exp_w = exp_w - self.exp_g = exp_g - self.pressure_init = pressure_init - self.kin_fact = kin_fact - self.n_prop_ops = 19 - -# Actual Model class creation here! -class Model(DartsModel): - def __init__(self): - # Call base class constructor - super().__init__() - self.set_physics() - - def set_physics(self): - # some properties - self.temperature = 323.15 # K - self.pressure_init = 100 # bar - - self.min_z = 1e-11 - self.obl_min = self.min_z / 10 - - # Several parameters here related to components used, OBL limits, and injection composition: - self.cell_property = ['pressure', 'H2O', 'H+', 'OH-', 'CO2', 'HCO3-', 'CO3-2', 'CaCO3', 'Ca+2', 'CaOH+', - 'CaHCO3+', 'Solid'] - self.phases = ['liq', 'gas'] - self.components = ['H2O', 'H+', 'OH-', 'CO2', 'HCO3-', 'CO3-2', 'CaCO3', 'Ca+2', 'CaOH+', 'CaHCO3+', 'Solid'] - self.elements = ['Solid', 'Ca', 'C', 'O', 'H'] - self.fc_mask = np.array([False, True, True, True, True], dtype=bool) - Mw = {'Solid': 100.0869, 'Ca': 40.078, 'C': 12.0096, 'O': 15.999, 'H': 1.007} # molar weights in kg/kmol - self.num_vars = len(self.elements) - self.nc = len(self.elements) - self.n_points = [101, 201, 101, 101, 101] - self.axes_min = [self.pressure_init - 1] + [self.obl_min, self.obl_min, self.obl_min, 0.3] #[self.obl_min, self.obl_min, self.obl_min, self.obl_min] - self.axes_max = [self.pressure_init + 2] + [1 - self.obl_min, 0.01, 0.02, 0.37] - - # Rate annihilation matrix - self.E = np.array([[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1], - [0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 0], - [0, 0, 0, 1, 1, 1, 1, 0, 0, 1, 0], - [1, 0, 1, 2, 3, 3, 3, 0, 1, 3, 0], - [2, 1, 1, 0, 1, 0, 0, 0, 1, 1, 0]]) - - # Several parameters related to kinetic reactions: - stoich_matrix = np.array([-1, 1, 1, 3, 0]) - - # Create property containers: - property_container = ModelProperties(phases_name=self.phases, components_name=self.elements, Mw=Mw, - min_z=self.obl_min, temperature=self.temperature, fc_mask=self.fc_mask) - rock_compressibility = 1e-6 - property_container.rock_compr_ev = ConstFunc(rock_compressibility) - property_container.density_ev['solid'] = DensityBasic(compr=rock_compressibility, dens0=2710., p0=1.) - - # self.kin_fact = self.property.density_ev['solid'].evaluate(pressure) / self.property.Mw['Solid'] * np.mean(self.solid_sat) - self.kin_fact = 1 - - # Create instance of data-structure for simulation (and chemical) input parameters: - input_data_struct = MyOwnDataStruct(nc=self.nc, zmin=self.obl_min, temp=self.temperature, - stoich_matrix=stoich_matrix, pressure_init=self.pressure_init, - kin_fact=self.kin_fact) - - # Create instance of (own) physics class: - self.physics = PhreeqcDissolution(timer=self.timer, elements=self.elements, n_points=self.n_points, - axes_min=self.axes_min, axes_max=self.axes_max, - input_data_struct=input_data_struct, properties=property_container, cache=True) - - self.physics.add_property_region(property_container, 0) - self.engine = self.physics.init_physics(platform='cpu') - - return - -class ModelProperties(PropertyContainer): - def __init__(self, phases_name, components_name, Mw, nc_sol=0, np_sol=0, min_z=1e-11, rate_ann_mat=None, - temperature=None, fc_mask=None): - super().__init__(phases_name=phases_name, components_name=components_name, Mw=Mw, nc_sol=nc_sol, np_sol=np_sol, - min_z=min_z, rate_ann_mat=rate_ann_mat, temperature=temperature) - self.components_name = np.array(self.components_name) - - # Define primary fluid constituents - if fc_mask is None: - self.fc_mask = self.nc * [True] - else: - self.fc_mask = fc_mask - self.fc_idx = {comp: i for i, comp in enumerate(self.components_name[self.fc_mask])} - - # Define custom evaluators - self.flash_ev = self.Flash(min_z=self.min_z, fc_mask=self.fc_mask, fc_idx=self.fc_idx, temperature=self.temperature) - self.kinetic_rate_ev = self.CustomKineticRate(self.temperature, self.min_z) - self.rel_perm_ev = {ph: self.CustomRelPerm(2) for ph in phases_name[:2]} # Relative perm for first two phases - - # default flash working with molar fractions - class Flash: - def __init__(self, min_z, fc_mask, fc_idx, temperature=None): - """ - :param min_z: minimal composition value - :param fc_mask: boolean mask for extraction of fluid components from all components - :param fc_idx: dictionary for mapping names of fluid components to filtered (via mask) state - :param temperature: temperature for isothermal case - """ - self.fc_mask = fc_mask - self.fc_idx = fc_idx - - if temperature is None: - self.thermal = True - else: - self.thermal = False - self.temperature = temperature - 273.15 - self.min_z = min_z - self.total_moles = 1000 - self.molar_weight_h2o = 0.018016 - self.phreeqc = IPhreeqc() - self.load_database(self.phreeqc, "phreeqc.dat") - self.pitzer = IPhreeqc() - self.load_database(self.pitzer, "pitzer.dat") - # self.phreeqc.phreeqc.OutputFileOn = True - # self.phreeqc.phreeqc.SelectedOutputFileOn = True - - self.phreeqc_species = ["OH-", "H+", "H2O", "C(-4)", "CH4", "C(4)", "HCO3-", "CO2", "CO3-2", "CaHCO3+", "CaCO3", "(CO2)2", "Ca+2", "CaOH+", "H(0)", "H2", "O(0)", "O2"] - self.species_2_element_moles = np.array([2, 1, 3, 1, 5, 1, 5, 3, 4, 6, 5, 6, 1, 3, 1, 2, 1, 2]) - species_headings = " ".join([f'MOL("{sp}")' for sp in self.phreeqc_species]) - species_punch = " ".join([f'MOL("{sp}")' for sp in self.phreeqc_species]) - - self.phreeqc_template = f""" - USER_PUNCH - -headings H(mol) O(mol) C(mol) Ca(mol) Vol_aq SI SR ACT("H+") ACT("CO2") ACT("H2O") {species_headings} - 10 PUNCH TOTMOLE("H") TOTMOLE("O") TOTMOLE("C") TOTMOLE("Ca") SOLN_VOL SI("Calcite") SR("Calcite") ACT("H+") ACT("CO2") ACT("H2O") {species_punch} - - SELECTED_OUTPUT - -selected_out true - -user_punch true - -reset false - -high_precision true - -gases CO2(g) H2O(g) - - SOLUTION 1 - temp {{temperature:.2f}} - pressure {{pressure:.4f}} - pH 7 charge - -water {{water_mass:.10f}} # kg - REACTION 1 - H {{hydrogen:.10f}} - O {{oxygen:.10f}} - C {{carbon:.10f}} - Ca {{calcium:.10f}} - 1 - KNOBS - -convergence_tolerance 1e-10 - END - """ - - self.phreeqc_gas_template = """ - USER_PUNCH - -headings H(mol) O(mol) C(mol) Ca(mol) Vol_aq SI SR ACT("H+") ACT("CO2") ACT("H2O") - 10 PUNCH TOTMOLE("H") TOTMOLE("O") TOTMOLE("C") TOTMOLE("Ca") SOLN_VOL SI("Calcite") SR("Calcite") ACT("H+") ACT("CO2") ACT("H2O") - - SELECTED_OUTPUT - -selected_out true - -user_punch true - -reset false - -high_precision true - -gases CO2(g) H2O(g) - - SOLUTION 1 - temp {temperature:.2f} - pressure {pressure:.4f} - pH 7 charge - -water {water_mass:.10f} # kg - - GAS_PHASE - -temp {temperature:.2f} - -fixed_pressure - -pressure {pressure:.4f} - CO2(g) 0 - H2O(g) 0 - - REACTION 1 - H {hydrogen:.10f} - O {oxygen:.10f} - C {carbon:.10f} - Ca {calcium:.10f} - 1 - - KNOBS - -convergence_tolerance 1e-10 - END - """ - - def load_database(self, database, db_path): - try: - database.load_database(db_path) - except Exception as e: - warnings.warn(f"Failed to load '{db_path}': {e}.", Warning) - - def interpret_results(self, database): - results_array = np.array(database.get_selected_output_array()[2]) - - co2_gas_mole = results_array[3] - h2o_gas_mole = results_array[4] - - # interpret aqueous phase - hydrogen_mole_aq = results_array[5] - oxygen_mole_aq = results_array[6] - carbon_mole_aq = results_array[7] - calcium_mole_aq = results_array[8] - - volume_aq = results_array[9] / 1000 # liters to m3 - total_mole_aq = (hydrogen_mole_aq + oxygen_mole_aq + carbon_mole_aq + calcium_mole_aq) # mol - rho_aq = total_mole_aq / volume_aq / 1000 # kmol/m3 - - # molar fraction of elements in aqueous phase - x = np.array([0, - calcium_mole_aq / total_mole_aq, - carbon_mole_aq / total_mole_aq, - oxygen_mole_aq / total_mole_aq, - hydrogen_mole_aq / total_mole_aq]) - - # suppress gaseous phase - y = np.zeros(len(x)) - rho_g = 0 - total_mole_gas = 0 - - # molar densities - rho_phases = {'aq': rho_aq, 'gas': rho_g} - # molar fraction of gaseous phase in fluid - nu_v = total_mole_gas / (total_mole_aq + total_mole_gas) - - # interpret kinetic parameters - kin_state = {'SI': results_array[10], - 'SR': results_array[11], - 'Act(H+)': results_array[12], - 'Act(CO2)': results_array[13], - 'Act(H2O)': results_array[14]} - species_molalities = results_array[15:] - - return nu_v, x, y, rho_phases, kin_state, volume_aq, species_molalities - - def get_fluid_composition(self, state): - if self.thermal: - z = state[1:-1][self.fc_mask[:-1]] - else: - z = state[1:][self.fc_mask[:-1]] - z = np.append(z, 1 - np.sum(z)) - return z - - def evaluate(self, state): - """ - :param state: state vector with fluid composition accessible by fc_mask - :type state: np.ndarray - :return: phase molar fraction, molar composition of aqueous and vapour phases, kinetic params, solution volume - """ - # extract pressure and fluid composition - pressure_atm = bar2atm(state[0]) - - # check for negative composition occurrence - fluid_composition = self.get_fluid_composition(state) - - # calculate amount of moles of each component in 1000 moles of mixture - fluid_moles = self.total_moles * fluid_composition - - # adjust oxygen and hydrogen moles for water formation - init_h_moles, init_o_moles = fluid_moles[self.fc_idx['H']], fluid_moles[self.fc_idx['O']] - if init_h_moles / 2 <= init_o_moles: - water_mass = init_h_moles / 2 * self.molar_weight_h2o - fluid_moles[self.fc_idx['H']] = 0 - fluid_moles[self.fc_idx['O']] = init_o_moles - init_h_moles / 2 - else: - water_mass = init_o_moles * self.molar_weight_h2o - fluid_moles[self.fc_idx['H']] = init_h_moles - 2 * init_o_moles - fluid_moles[self.fc_idx['O']] = 0 - - # Check if solvent (water) is enough - ion_strength = np.sum(fluid_moles) / (water_mass + 1.e-8) - if ion_strength > 20: - print(f'ion_strength = {ion_strength}') - # assert ion_strength < 7, "Not enough water to form a realistic brine" - - # Generate and execute PHREEQC input - input_string = self.phreeqc_template.format( - temperature=self.temperature, - pressure=pressure_atm, - water_mass=water_mass, - hydrogen=fluid_moles[self.fc_idx['H']], - oxygen=fluid_moles[self.fc_idx['O']], - carbon=fluid_moles[self.fc_idx['C']], - calcium=fluid_moles[self.fc_idx['Ca']] - ) - - try: - self.phreeqc.run_string(input_string) - nu_v, x, y, rho_phases, kin_state, fluid_volume, species_molalities = self.interpret_results(self.phreeqc) - except Exception as e: - warnings.warn(f"Failed to run PHREEQC: {e}", Warning) - print(f"h20_mass={water_mass}, p={state[0]}, Ca={fluid_moles[self.fc_idx['Ca']]}, C={fluid_moles[self.fc_idx['C']]}, O={fluid_moles[self.fc_idx['O']]}, H={fluid_moles[self.fc_idx['H']]}") - self.pitzer.run_string(input_string) - nu_v, x, y, rho_phases, kin_state, fluid_volume, species_molalities = self.interpret_results(self.pitzer) - - species_molar_fractions = species_molalities * water_mass * self.species_2_element_moles / self.total_moles - return nu_v, x, y, rho_phases, kin_state, fluid_volume, species_molar_fractions - - class CustomKineticRate: - def __init__(self, temperature, min_z): - self.temperature = temperature - self.min_z = min_z - - def evaluate(self, kin_state, solid_saturation, rho_s, min_z, kin_fact): - # Define constants - specific_sa = 0.925 # [m2/mol], default = 0.925 - k25a = 0.501187234 # [mol * m-2 * s-1] - k25n = 1.54882e-06 # [mol * m-2 * s-1] - Eaa = 14400 # [J * mol-1] - Ean = 23500 # [J * mol-1] - na = 1 # reaction order with respect to H+ - R = 8.314472 # gas constant [J/mol/Kelvin] - p = 1 - q = 1 - sat_ratio_threshold = 100 - - # Define rate parameters - sat_ratio = min(kin_state['SR'], sat_ratio_threshold) - hydrogen_act = kin_state['Act(H+)'] - KTa = k25a * np.exp((-Eaa / R) * (1 / self.temperature - 1 / 298.15)) * hydrogen_act ** na - KTn = k25n * np.exp((-Ean / R) * (1 / self.temperature - 1 / 298.15)) - - # # [kmol/d] - # kinetic_rate = -specific_sa * ( - # (solid_saturation * rho_s * 1000) ** n) * (KTa + KTn) * (1 - sat_ratio) / (kin_fact ** (n - 1)) * 86.400 - - # [mol/s/m3] - kinetic_rate = -specific_sa * solid_saturation * (rho_s * 1000) * (KTa + KTn) * (1 - sat_ratio ** p) ** q - - # [kmol/d/m3] - kinetic_rate *= 60 * 60 * 24 / 1000 - return kinetic_rate - - class CustomRelPerm: - def __init__(self, exp, sr=0): - self.exp = exp - self.sr = sr - - def evaluate(self, sat): - return (sat - self.sr) ** self.exp - - diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc.dat b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc.dat deleted file mode 100644 index 9e69a187580..00000000000 --- a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc.dat +++ /dev/null @@ -1,1853 +0,0 @@ -# PHREEQC.DAT for calculating pressure dependence of reactions, with -# molal volumina of aqueous species and of minerals, and -# critical temperatures and pressures of gases used in Peng-Robinson's EOS. -# Details are given at the end of this file. - -SOLUTION_MASTER_SPECIES -# -#element species alk gfw_formula element_gfw -# -H H+ -1.0 H 1.008 -H(0) H2 0 H -H(1) H+ -1.0 0 -E e- 0 0.0 0 -O H2O 0 O 16.0 -O(0) O2 0 O -O(-2) H2O 0 0 -Ca Ca+2 0 Ca 40.08 -Mg Mg+2 0 Mg 24.312 -Na Na+ 0 Na 22.9898 -K K+ 0 K 39.102 -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2.0 Fe -Mn Mn+2 0 Mn 54.938 -Mn(+2) Mn+2 0 Mn -Mn(+3) Mn+3 0 Mn -Al Al+3 0 Al 26.9815 -Ba Ba+2 0 Ba 137.34 -Sr Sr+2 0 Sr 87.62 -Si H4SiO4 0 SiO2 28.0843 -Cl Cl- 0 Cl 35.453 -C CO3-2 2.0 HCO3 12.0111 -C(+4) CO3-2 2.0 HCO3 -C(-4) CH4 0 CH4 -Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 -S SO4-2 0 SO4 32.064 -S(6) SO4-2 0 SO4 -S(-2) HS- 1.0 S -N NO3- 0 N 14.0067 -N(+5) NO3- 0 N -N(+3) NO2- 0 N -N(0) N2 0 N -N(-3) NH4+ 0 N 14.0067 -#Amm AmmH+ 0 AmmH 17.031 -B H3BO3 0 B 10.81 -P PO4-3 2.0 P 30.9738 -F F- 0 F 18.9984 -Li Li+ 0 Li 6.939 -Br Br- 0 Br 79.904 -Zn Zn+2 0 Zn 65.37 -Cd Cd+2 0 Cd 112.4 -Pb Pb+2 0 Pb 207.19 -Cu Cu+2 0 Cu 63.546 -Cu(+2) Cu+2 0 Cu -Cu(+1) Cu+1 0 Cu -# redox-uncoupled gases -Hdg Hdg 0 Hdg 2.016 # H2 gas -Oxg Oxg 0 Oxg 32 # O2 gas -Mtg Mtg 0 Mtg 16.032 # CH4 gas -Sg H2Sg 1.0 H2Sg 34.08 -Ntg Ntg 0 Ntg 28.0134 # N2 gas - -SOLUTION_SPECIES -H+ = H+ - -gamma 9.0 0 - -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3. -# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * TK * 0.89 / (298.15 * viscos) -# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) -e- = e- -H2O = H2O -# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence -Ca+2 = Ca+2 - -gamma 5.0 0.1650 - -dw 0.793e-9 97 3.4 24.6 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1 -Mg+2 = Mg+2 - -gamma 5.5 0.20 - -dw 0.705e-9 111 2.4 13.7 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1 -Na+ = Na+ - -gamma 4.0 0.075 - -gamma 4.08 0.082 # halite solubility - -dw 1.33e-9 122 1.52 3.70 - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1 -# for calculating densities (rho) when I > 3... - # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 -K+ = K+ - -gamma 3.5 0.015 - -dw 1.96e-9 395 2.5 21 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # ref. 1 -Fe+2 = Fe+2 - -gamma 6.0 0 - -dw 0.719e-9 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # ref. 1 -Mn+2 = Mn+2 - -gamma 6.0 0 - -dw 0.688e-9 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 -Al+3 = Al+3 - -gamma 9.0 0 - -dw 0.559e-9 - -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. -Ba+2 = Ba+2 - -gamma 5.0 0 - -gamma 4.0 0.153 # Barite solubility - -dw 0.848e-9 46 - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 # ref. 1 -Sr+2 = Sr+2 - -gamma 5.260 0.121 - -dw 0.794e-9 161 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 # ref. 1 -H4SiO4 = H4SiO4 - -dw 1.10e-9 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 -Cl- = Cl- - -gamma 3.5 0.015 - -gamma 3.63 0.017 # cf. pitzer.dat - -dw 2.03e-9 194 1.6 6.9 - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1 -CO3-2 = CO3-2 - -gamma 5.4 0 - -dw 0.955e-9 0 1.12 2.84 - -Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -0.0343 1 # ref. 1 -SO4-2 = SO4-2 - -gamma 5.0 -0.04 - -dw 1.07e-9 34 2.08 13.4 - -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # ref. 1 -NO3- = NO3- - -gamma 3.0 0 - -dw 1.9e-9 184 1.85 3.85 - -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 # ref. 1 -#AmmH+ = AmmH+ -# -gamma 2.5 0 -# -dw 1.98e-9 312 0.95 4.53 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1 -H3BO3 = H3BO3 - -dw 1.1e-9 - -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt -PO4-3 = PO4-3 - -gamma 4.0 0 - -dw 0.612e-9 - -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 # ref. 2 -F- = F- - -gamma 3.5 0 - -dw 1.46e-9 - -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # ref. 2 -Li+ = Li+ - -gamma 6.0 0 - -dw 1.03e-9 80 - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 -Br- = Br- - -gamma 3.0 0 - -dw 2.01e-9 258 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2 -Zn+2 = Zn+2 - -gamma 5.0 0 - -dw 0.715e-9 - -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # ref. 2 -Cd+2 = Cd+2 - -dw 0.717e-9 - -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 # ref. 2 -Pb+2 = Pb+2 - -dw 0.945e-9 - -Vm -.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt -Cu+2 = Cu+2 - -gamma 6.0 0 - -dw 0.733e-9 - -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # ref. 2 -# redox-uncoupled gases -Hdg = Hdg # H2 - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt -Oxg = Oxg # O2 - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt -Mtg = Mtg # CH4 - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 -Ntg = Ntg # N2 - -dw 1.96e-9 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 -H2Sg = H2Sg # H2S - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 -# aqueous species -H2O = OH- + H+ - -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -gamma 3.5 0 - -dw 5.27e-9 548 0.52 1e-10 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1 -2 H2O = O2 + 4 H+ + 4 e- - -log_k -86.08 - -delta_h 134.79 kcal - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt -2 H+ + 2 e- = H2 - -log_k -3.15 - -delta_h -1.759 kcal - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt -CO3-2 + H+ = HCO3- - -log_k 10.329 - -delta_h -3.561 kcal - -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 - -dw 1.18e-9 0 1.43 1e-10 - -Vm 8.472 0 -11.5 0 1.56 0 0 146 3.16e-3 1 # ref. 1 -CO3-2 + 2 H+ = CO2 + H2O - -log_k 16.681 - -delta_h -5.738 kcal - -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -dw 1.92e-9 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # ref. 1 + McBride et al. 2015, JCED 60, 171 -2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T - -log_k -1.8 - -analytical_expression 8.68 -0.0103 -2190 - -Vm 14.58 1.84 4.14 -2.46 -3.20 -CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O - -log_k 41.071 - -delta_h -61.039 kcal - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 -SO4-2 + H+ = HSO4- - -log_k 1.988 - -delta_h 3.85 kcal - -analytic -56.889 0.006473 2307.9 19.8858 - -dw 1.33e-9 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # ref. 1 -HS- = S-2 + H+ - -log_k -12.918 - -delta_h 12.1 kcal - -gamma 5.0 0 - -dw 0.731e-9 -SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O - -log_k 33.65 - -delta_h -60.140 kcal - -gamma 3.5 0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt -HS- + H+ = H2S - -log_k 6.994 - -delta_h -5.30 kcal - -analytical -11.17 0.02386 3279.0 - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 -2H2S = (H2S)2 # activity correction for H2S solubility at high P, T - -analytical_expression 10.227 -0.01384 -2200 - -Vm 36.41 -71.95 0 0 2.58 -H2Sg = HSg- + H+ - -log_k -6.994 - -delta_h 5.30 kcal - -analytical_expression 11.17 -0.02386 -3279.0 - -gamma 3.5 0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt -2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T - -analytical_expression 10.227 -0.01384 -2200 - -Vm 36.41 -71.95 0 0 2.58 -NO3- + 2 H+ + 2 e- = NO2- + H2O - -log_k 28.570 - -delta_h -43.760 kcal - -gamma 3.0 0 - -dw 1.91e-9 - -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt -2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O - -log_k 207.08 - -delta_h -312.130 kcal - -dw 1.96e-9 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 -NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O - -log_k 119.077 - -delta_h -187.055 kcal - -gamma 2.5 0 - -dw 1.98e-9 312 0.95 4.53 - -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1 - -NH4+ = NH3 + H+ - -log_k -9.252 - -delta_h 12.48 kcal - -analytic 0.6322 -0.001225 -2835.76 - -dw 2.28e-9 - -Vm 6.69 2.8 3.58 -2.88 1.43 # ref. 2 -#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O -# -log_k 119.077 -# -delta_h -187.055 kcal -# -gamma 2.5 0 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1 - -#AmmH+ + SO4-2 = AmmHSO4- -NH4+ + SO4-2 = NH4SO4- - -log_k 1.11 - -Vm 14.0 0 -35.2 0 0 0 12.3 0 -0.141 1 # ref. 2 -H3BO3 = H2BO3- + H+ - -log_k -9.24 - -delta_h 3.224 kcal -H3BO3 + F- = BF(OH)3- - -log_k -0.4 - -delta_h 1.850 kcal -H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O - -log_k 7.63 - -delta_h 1.618 kcal -H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O - -log_k 13.67 - -delta_h -1.614 kcal -H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O - -log_k 20.28 - -delta_h -1.846 kcal -PO4-3 + H+ = HPO4-2 - -log_k 12.346 - -delta_h -3.530 kcal - -gamma 5.0 0 - -dw 0.69e-9 - -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 # ref. 2 -PO4-3 + 2 H+ = H2PO4- - -log_k 19.553 - -delta_h -4.520 kcal - -gamma 5.4 0 - -dw 0.846e-9 - -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 # ref. 2 -PO4-3 + 3H+ = H3PO4 - log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 - delta_h -10.1 kJ - -Vm 7.47 12.4 6.29 -3.29 0 # ref. 2 -H+ + F- = HF - -log_k 3.18 - -delta_h 3.18 kcal - -analytic -2.033 0.012645 429.01 - -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt -H+ + 2 F- = HF2- - -log_k 3.76 - -delta_h 4.550 kcal - -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt -Ca+2 + H2O = CaOH+ + H+ - -log_k -12.78 -Ca+2 + CO3-2 = CaCO3 - -log_k 3.224 - -delta_h 3.545 kcal - -analytic -1228.732 -0.299440 35512.75 485.818 - -dw 4.46e-10 # complexes: calc'd with the Pikal formula - -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt -Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 11.435 - -delta_h -0.871 kcal - -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 - -gamma 6.0 0 - -dw 5.06e-10 - -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt -Ca+2 + SO4-2 = CaSO4 - -log_k 2.25 - -delta_h 1.325 kcal - -dw 4.71e-10 - -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt -Ca+2 + HSO4- = CaHSO4+ - -log_k 1.08 -Ca+2 + PO4-3 = CaPO4- - -log_k 6.459 - -delta_h 3.10 kcal - -gamma 5.4 0.0 -Ca+2 + HPO4-2 = CaHPO4 - -log_k 2.739 - -delta_h 3.3 kcal -Ca+2 + H2PO4- = CaH2PO4+ - -log_k 1.408 - -delta_h 3.4 kcal - -gamma 5.4 0.0 -# Ca+2 + F- = CaF+ - # -log_k 0.94 - # -delta_h 4.120 kcal - # -gamma 5.5 0.0 - # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt -Mg+2 + H2O = MgOH+ + H+ - -log_k -11.44 - -delta_h 15.952 kcal - -gamma 6.5 0 -Mg+2 + CO3-2 = MgCO3 - -log_k 2.98 - -delta_h 2.713 kcal - -analytic 0.9910 0.00667 - -dw 4.21e-10 - -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt -Mg+2 + H+ + CO3-2 = MgHCO3+ - -log_k 11.399 - -delta_h -2.771 kcal - -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 - -gamma 4.0 0 - -dw 4.78e-10 - -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt -Mg+2 + SO4-2 = MgSO4 - -log_k 2.37 - -delta_h 4.550 kcal - -dw 4.45e-10 - -Vm 2.4 -0.97 6.1 -2.74 # est'd -Mg+2 + PO4-3 = MgPO4- - -log_k 6.589 - -delta_h 3.10 kcal - -gamma 5.4 0 -Mg+2 + HPO4-2 = MgHPO4 - -log_k 2.87 - -delta_h 3.3 kcal -Mg+2 + H2PO4- = MgH2PO4+ - -log_k 1.513 - -delta_h 3.4 kcal - -gamma 5.4 0 -Mg+2 + F- = MgF+ - -log_k 1.82 - -delta_h 3.20 kcal - -gamma 4.5 0 - -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt -Na+ + OH- = NaOH - -log_k -10 # remove this complex -Na+ + CO3-2 = NaCO3- - -log_k 1.27 - -delta_h 8.91 kcal - -dw 1.2e-9 0 1e-10 1e-10 - -Vm 3.89 -8.23e-4 20 -9.44 3.02 9.05e-3 3.07 0 0.0233 1 # ref. 1 -Na+ + HCO3- = NaHCO3 - -log_k -0.25 - -delta_h -1 kcal - -dw 6.73e-10 - -Vm 0.431 # ref. 1 -Na+ + SO4-2 = NaSO4- - -log_k 0.7 - -delta_h 1.120 kcal - -gamma 5.4 0 - -dw 1.33e-9 0 0.57 1e-10 - -Vm 1e-5 16.4 -0.0678 -1.05 4.14 0 6.86 0 0.0242 0.53 # ref. 1 -Na+ + HPO4-2 = NaHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 # ref. 2 -Na+ + F- = NaF - -log_k -0.24 - -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt -K+ + SO4-2 = KSO4- - -log_k 0.85 - -delta_h 2.250 kcal - -analytical 3.106 0.0 -673.6 - -gamma 5.4 0 - -dw 1.5e-9 0 1e-10 1e10 - -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # ref. 1 -K+ + HPO4-2 = KHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 # ref. 2 -Fe+2 + H2O = FeOH+ + H+ - -log_k -9.5 - -delta_h 13.20 kcal - -gamma 5.0 0 -Fe+2 + 3H2O = Fe(OH)3- + 3H+ - -log_k -31.0 - -delta_h 30.3 kcal - -gamma 5.0 0 -Fe+2 + Cl- = FeCl+ - -log_k 0.14 -Fe+2 + CO3-2 = FeCO3 - -log_k 4.38 -Fe+2 + HCO3- = FeHCO3+ - -log_k 2.0 -Fe+2 + SO4-2 = FeSO4 - -log_k 2.25 - -delta_h 3.230 kcal - -Vm -13 0 123 # ref. 2 -Fe+2 + HSO4- = FeHSO4+ - -log_k 1.08 -Fe+2 + 2HS- = Fe(HS)2 - -log_k 8.95 -Fe+2 + 3HS- = Fe(HS)3- - -log_k 10.987 -Fe+2 + HPO4-2 = FeHPO4 - -log_k 3.6 -Fe+2 + H2PO4- = FeH2PO4+ - -log_k 2.7 - -gamma 5.4 0 -Fe+2 + F- = FeF+ - -log_k 1.0 -Fe+2 = Fe+3 + e- - -log_k -13.02 - -delta_h 9.680 kcal - -gamma 9.0 0 -Fe+3 + H2O = FeOH+2 + H+ - -log_k -2.19 - -delta_h 10.4 kcal - -gamma 5.0 0 -Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ - -log_k -5.67 - -delta_h 17.1 kcal - -gamma 5.4 0 -Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ - -log_k -12.56 - -delta_h 24.8 kcal -Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ - -log_k -21.6 - -delta_h 31.9 kcal - -gamma 5.4 0 -Fe+2 + 2H2O = Fe(OH)2 + 2H+ - -log_k -20.57 - -delta_h 28.565 kcal -2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ - -log_k -2.95 - -delta_h 13.5 kcal -3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ - -log_k -6.3 - -delta_h 14.3 kcal -Fe+3 + Cl- = FeCl+2 - -log_k 1.48 - -delta_h 5.6 kcal - -gamma 5.0 0 -Fe+3 + 2 Cl- = FeCl2+ - -log_k 2.13 - -gamma 5.0 0 -Fe+3 + 3 Cl- = FeCl3 - -log_k 1.13 -Fe+3 + SO4-2 = FeSO4+ - -log_k 4.04 - -delta_h 3.91 kcal - -gamma 5.0 0 -Fe+3 + HSO4- = FeHSO4+2 - -log_k 2.48 -Fe+3 + 2 SO4-2 = Fe(SO4)2- - -log_k 5.38 - -delta_h 4.60 kcal -Fe+3 + HPO4-2 = FeHPO4+ - -log_k 5.43 - -delta_h 5.76 kcal - -gamma 5.0 0 -Fe+3 + H2PO4- = FeH2PO4+2 - -log_k 5.43 - -gamma 5.4 0 -Fe+3 + F- = FeF+2 - -log_k 6.2 - -delta_h 2.7 kcal - -gamma 5.0 0 -Fe+3 + 2 F- = FeF2+ - -log_k 10.8 - -delta_h 4.8 kcal - -gamma 5.0 0 -Fe+3 + 3 F- = FeF3 - -log_k 14.0 - -delta_h 5.4 kcal -Mn+2 + H2O = MnOH+ + H+ - -log_k -10.59 - -delta_h 14.40 kcal - -gamma 5.0 0 -Mn+2 + 3H2O = Mn(OH)3- + 3H+ - -log_k -34.8 - -gamma 5.0 0 -Mn+2 + Cl- = MnCl+ - -log_k 0.61 - -gamma 5.0 0 - -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # ref. 2 -Mn+2 + 2 Cl- = MnCl2 - -log_k 0.25 - -Vm 1e-5 0 144 # ref. 2 -Mn+2 + 3 Cl- = MnCl3- - -log_k -0.31 - -gamma 5.0 0 - -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 # ref. 2 -Mn+2 + CO3-2 = MnCO3 - -log_k 4.9 -Mn+2 + HCO3- = MnHCO3+ - -log_k 1.95 - -gamma 5.0 0 -Mn+2 + SO4-2 = MnSO4 - -log_k 2.25 - -delta_h 3.370 kcal - -Vm -1.31 -1.83 62.3 -2.7 # ref. 2 -Mn+2 + 2 NO3- = Mn(NO3)2 - -log_k 0.6 - -delta_h -0.396 kcal - -Vm 6.16 0 29.4 0 0.9 # ref. 2 -Mn+2 + F- = MnF+ - -log_k 0.84 - -gamma 5.0 0 -Mn+2 = Mn+3 + e- - -log_k -25.51 - -delta_h 25.80 kcal - -gamma 9.0 0 -Al+3 + H2O = AlOH+2 + H+ - -log_k -5.0 - -delta_h 11.49 kcal - -analytic -38.253 0.0 -656.27 14.327 - -gamma 5.4 0 - -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # ref. 2 and Barta and Hepler, 1986, Can. J. Chem. 64, 353. -Al+3 + 2 H2O = Al(OH)2+ + 2 H+ - -log_k -10.1 - -delta_h 26.90 kcal - -gamma 5.4 0 - -analytic 88.50 0.0 -9391.6 -27.121 -Al+3 + 3 H2O = Al(OH)3 + 3 H+ - -log_k -16.9 - -delta_h 39.89 kcal - -analytic 226.374 0.0 -18247.8 -73.597 -Al+3 + 4 H2O = Al(OH)4- + 4 H+ - -log_k -22.7 - -delta_h 42.30 kcal - -analytic 51.578 0.0 -11168.9 -14.865 - -gamma 4.5 0 - -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 -Al+3 + SO4-2 = AlSO4+ - -log_k 3.5 - -delta_h 2.29 kcal - -gamma 4.5 0 -Al+3 + 2SO4-2 = Al(SO4)2- - -log_k 5.0 - -delta_h 3.11 kcal - -gamma 4.5 0 -Al+3 + HSO4- = AlHSO4+2 - -log_k 0.46 -Al+3 + F- = AlF+2 - -log_k 7.0 - -delta_h 1.060 kcal - -gamma 5.4 0 -Al+3 + 2 F- = AlF2+ - -log_k 12.7 - -delta_h 1.980 kcal - -gamma 5.4 0 -Al+3 + 3 F- = AlF3 - -log_k 16.8 - -delta_h 2.160 kcal -Al+3 + 4 F- = AlF4- - -log_k 19.4 - -delta_h 2.20 kcal - -gamma 4.5 0 -# Al+3 + 5 F- = AlF5-2 - # log_k 20.6 - # delta_h 1.840 kcal -# Al+3 + 6 F- = AlF6-3 - # log_k 20.6 - # delta_h -1.670 kcal -H4SiO4 = H3SiO4- + H+ - -log_k -9.83 - -delta_h 6.12 kcal - -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -gamma 4 0 - -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 -H4SiO4 = H2SiO4-2 + 2 H+ - -log_k -23.0 - -delta_h 17.6 kcal - -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 - -gamma 5.4 0 -H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O - -log_k 30.18 - -delta_h -16.260 kcal - -gamma 5.0 0 - -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt -Ba+2 + H2O = BaOH+ + H+ - -log_k -13.47 - -gamma 5.0 0 -Ba+2 + CO3-2 = BaCO3 - -log_k 2.71 - -delta_h 3.55 kcal - -analytic 0.113 0.008721 - -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt -Ba+2 + HCO3- = BaHCO3+ - -log_k 0.982 - -delta_h 5.56 kcal - -analytic -3.0938 0.013669 -Ba+2 + SO4-2 = BaSO4 - -log_k 2.7 -Sr+2 + H2O = SrOH+ + H+ - -log_k -13.29 - -gamma 5.0 0 -Sr+2 + CO3-2 + H+ = SrHCO3+ - -log_k 11.509 - -delta_h 2.489 kcal - -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 -Sr+2 + CO3-2 = SrCO3 - -log_k 2.81 - -delta_h 5.22 kcal - -analytic -1.019 0.012826 - -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt -Sr+2 + SO4-2 = SrSO4 - -log_k 2.29 - -delta_h 2.08 kcal - -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility -Li+ + SO4-2 = LiSO4- - -log_k 0.64 - -gamma 5.0 0 -Cu+2 + e- = Cu+ - -log_k 2.72 - -delta_h 1.65 kcal - -gamma 2.5 0 -Cu+ + 2Cl- = CuCl2- - -log_k 5.50 - -delta_h -0.42 kcal - -gamma 4.0 0 -Cu+ + 3Cl- = CuCl3-2 - -log_k 5.70 - -delta_h 0.26 kcal - -gamma 5.0 0.0 -Cu+2 + CO3-2 = CuCO3 - -log_k 6.73 -Cu+2 + 2CO3-2 = Cu(CO3)2-2 - -log_k 9.83 -Cu+2 + HCO3- = CuHCO3+ - -log_k 2.7 -Cu+2 + Cl- = CuCl+ - -log_k 0.43 - -delta_h 8.65 kcal - -gamma 4.0 0 - -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 # ref. 2 -Cu+2 + 2Cl- = CuCl2 - -log_k 0.16 - -delta_h 10.56 kcal - -Vm 26.8 0 -136 # ref. 2 -Cu+2 + 3Cl- = CuCl3- - -log_k -2.29 - -delta_h 13.69 kcal - -gamma 4.0 0 -Cu+2 + 4Cl- = CuCl4-2 - -log_k -4.59 - -delta_h 17.78 kcal - -gamma 5.0 0 -Cu+2 + F- = CuF+ - -log_k 1.26 - -delta_h 1.62 kcal -Cu+2 + H2O = CuOH+ + H+ - -log_k -8.0 - -gamma 4.0 0 -Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ - -log_k -13.68 -Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ - -log_k -26.9 -Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ - -log_k -39.6 -2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ - -log_k -10.359 - -delta_h 17.539 kcal - -analytical 2.497 0.0 -3833.0 -Cu+2 + SO4-2 = CuSO4 - -log_k 2.31 - -delta_h 1.220 kcal - -Vm 5.21 0 -14.6 # ref. 2 -Cu+2 + 3HS- = Cu(HS)3- - -log_k 25.9 -Zn+2 + H2O = ZnOH+ + H+ - -log_k -8.96 - -delta_h 13.4 kcal -Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ - -log_k -16.9 -Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ - -log_k -28.4 -Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ - -log_k -41.2 -Zn+2 + Cl- = ZnCl+ - -log_k 0.43 - -delta_h 7.79 kcal - -gamma 4.0 0 - -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # ref. 2 -Zn+2 + 2 Cl- = ZnCl2 - -log_k 0.45 - -delta_h 8.5 kcal - -Vm -10.1 4.57 241 -2.97 -1e-3 # ref. 2 -Zn+2 + 3Cl- = ZnCl3- - -log_k 0.5 - -delta_h 9.56 kcal - -gamma 4.0 0 - -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # ref. 2 -Zn+2 + 4Cl- = ZnCl4-2 - -log_k 0.2 - -delta_h 10.96 kcal - -gamma 5.0 0 - -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # ref. 2 -Zn+2 + H2O + Cl- = ZnOHCl + H+ - -log_k -7.48 -Zn+2 + 2HS- = Zn(HS)2 - -log_k 14.94 -Zn+2 + 3HS- = Zn(HS)3- - -log_k 16.1 -Zn+2 + CO3-2 = ZnCO3 - -log_k 5.3 -Zn+2 + 2CO3-2 = Zn(CO3)2-2 - -log_k 9.63 -Zn+2 + HCO3- = ZnHCO3+ - -log_k 2.1 -Zn+2 + SO4-2 = ZnSO4 - -log_k 2.37 - -delta_h 1.36 kcal - -Vm 2.51 0 18.8 # ref. 2 -Zn+2 + 2SO4-2 = Zn(SO4)2-2 - -log_k 3.28 - -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 # ref. 2 -Zn+2 + Br- = ZnBr+ - -log_k -0.58 -Zn+2 + 2Br- = ZnBr2 - -log_k -0.98 -Zn+2 + F- = ZnF+ - -log_k 1.15 - -delta_h 2.22 kcal -Cd+2 + H2O = CdOH+ + H+ - -log_k -10.08 - -delta_h 13.1 kcal -Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ - -log_k -20.35 -Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ - -log_k -33.3 -Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ - -log_k -47.35 -2Cd+2 + H2O = Cd2OH+3 + H+ - -log_k -9.39 - -delta_h 10.9 kcal -Cd+2 + H2O + Cl- = CdOHCl + H+ - -log_k -7.404 - -delta_h 4.355 kcal -Cd+2 + NO3- = CdNO3+ - -log_k 0.4 - -delta_h -5.2 kcal - -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 # ref. 2 -Cd+2 + Cl- = CdCl+ - -log_k 1.98 - -delta_h 0.59 kcal - -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 # ref. 2 -Cd+2 + 2 Cl- = CdCl2 - -log_k 2.6 - -delta_h 1.24 kcal - -Vm 5.53 # ref. 2 -Cd+2 + 3 Cl- = CdCl3- - -log_k 2.4 - -delta_h 3.9 kcal - -Vm 4.6 0 83.9 0 0 0 0 0 0 1 # ref. 2 -Cd+2 + CO3-2 = CdCO3 - -log_k 2.9 -Cd+2 + 2CO3-2 = Cd(CO3)2-2 - -log_k 6.4 -Cd+2 + HCO3- = CdHCO3+ - -log_k 1.5 -Cd+2 + SO4-2 = CdSO4 - -log_k 2.46 - -delta_h 1.08 kcal - -Vm 10.4 0 57.9 # ref. 2 -Cd+2 + 2SO4-2 = Cd(SO4)2-2 - -log_k 3.5 - -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 # ref. 2 -Cd+2 + Br- = CdBr+ - -log_k 2.17 - -delta_h -0.81 kcal -Cd+2 + 2Br- = CdBr2 - -log_k 2.9 -Cd+2 + F- = CdF+ - -log_k 1.1 -Cd+2 + 2F- = CdF2 - -log_k 1.5 -Cd+2 + HS- = CdHS+ - -log_k 10.17 -Cd+2 + 2HS- = Cd(HS)2 - -log_k 16.53 -Cd+2 + 3HS- = Cd(HS)3- - -log_k 18.71 -Cd+2 + 4HS- = Cd(HS)4-2 - -log_k 20.9 -Pb+2 + H2O = PbOH+ + H+ - -log_k -7.71 -Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ - -log_k -17.12 -Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ - -log_k -28.06 -Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ - -log_k -39.7 -2 Pb+2 + H2O = Pb2OH+3 + H+ - -log_k -6.36 -Pb+2 + Cl- = PbCl+ - -log_k 1.6 - -delta_h 4.38 kcal - -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt -Pb+2 + 2 Cl- = PbCl2 - -log_k 1.8 - -delta_h 1.08 kcal - -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt -Pb+2 + 3 Cl- = PbCl3- - -log_k 1.7 - -delta_h 2.17 kcal - -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt -Pb+2 + 4 Cl- = PbCl4-2 - -log_k 1.38 - -delta_h 3.53 kcal - -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt -Pb+2 + CO3-2 = PbCO3 - -log_k 7.24 -Pb+2 + 2 CO3-2 = Pb(CO3)2-2 - -log_k 10.64 -Pb+2 + HCO3- = PbHCO3+ - -log_k 2.9 -Pb+2 + SO4-2 = PbSO4 - -log_k 2.75 -Pb+2 + 2 SO4-2 = Pb(SO4)2-2 - -log_k 3.47 -Pb+2 + 2HS- = Pb(HS)2 - -log_k 15.27 -Pb+2 + 3HS- = Pb(HS)3- - -log_k 16.57 -3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ - -log_k -23.88 - -delta_h 26.5 kcal -Pb+2 + NO3- = PbNO3+ - -log_k 1.17 -Pb+2 + Br- = PbBr+ - -log_k 1.77 - -delta_h 2.88 kcal -Pb+2 + 2Br- = PbBr2 - -log_k 1.44 -Pb+2 + F- = PbF+ - -log_k 1.25 -Pb+2 + 2F- = PbF2 - -log_k 2.56 -Pb+2 + 3F- = PbF3- - -log_k 3.42 -Pb+2 + 4F- = PbF4-2 - -log_k 3.1 - -PHASES -Calcite - CaCO3 = CO3-2 + Ca+2 - -log_k -8.48 - -delta_h -2.297 kcal - -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 - -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) -Aragonite - CaCO3 = CO3-2 + Ca+2 - -log_k -8.336 - -delta_h -2.589 kcal - -analytic -171.9773 -0.077993 2903.293 71.595 - -Vm 34.04 -Dolomite - CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - -log_k -17.09 - -delta_h -9.436 kcal - -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275. - -Vm 64.5 -Siderite - FeCO3 = Fe+2 + CO3-2 - -log_k -10.89 - -delta_h -2.480 kcal - -Vm 29.2 -Rhodochrosite - MnCO3 = Mn+2 + CO3-2 - -log_k -11.13 - -delta_h -1.430 kcal - -Vm 31.1 -Strontianite - SrCO3 = Sr+2 + CO3-2 - -log_k -9.271 - -delta_h -0.400 kcal - -analytic 155.0305 0.0 -7239.594 -56.58638 - -Vm 39.69 -Witherite - BaCO3 = Ba+2 + CO3-2 - -log_k -8.562 - -delta_h 0.703 kcal - -analytic 607.642 0.121098 -20011.25 -236.4948 - -Vm 46 -Gypsum - CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58 - -delta_h -0.109 kcal - -analytic 68.2401 0.0 -3221.51 -25.0627 - -analytical_expression 93.7 5.99E-03 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 - -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) -Anhydrite - CaSO4 = Ca+2 + SO4-2 - -log_k -4.36 - -delta_h -1.710 kcal - -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. - -Vm 46.1 # 136.14 / 2.95 -Celestite - SrSO4 = Sr+2 + SO4-2 - -log_k -6.63 - -delta_h -4.037 kcal -# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 - -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464. - -Vm 46.4 -Barite - BaSO4 = Ba+2 + SO4-2 - -log_k -9.97 - -delta_h 6.35 kcal - -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 - -Vm 52.9 -Hydroxyapatite - Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 - -log_k -3.421 - -delta_h -36.155 kcal - -Vm 128.9 -Fluorite - CaF2 = Ca+2 + 2 F- - -log_k -10.6 - -delta_h 4.69 kcal - -analytic 66.348 0.0 -4298.2 -25.271 - -Vm 15.7 -SiO2(a) - SiO2 + 2 H2O = H4SiO4 - -log_k -2.71 - -delta_h 3.340 kcal - -analytic -0.26 0.0 -731.0 -Chalcedony - SiO2 + 2 H2O = H4SiO4 - -log_k -3.55 - -delta_h 4.720 kcal - -analytic -0.09 0.0 -1032.0 - -Vm 23.1 -Quartz - SiO2 + 2 H2O = H4SiO4 - -log_k -3.98 - -delta_h 5.990 kcal - -analytic 0.41 0.0 -1309.0 - -Vm 22.67 -Gibbsite - Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 8.11 - -delta_h -22.800 kcal - -Vm 32.22 -Al(OH)3(a) - Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 10.8 - -delta_h -26.500 kcal -Kaolinite - Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 - -log_k 7.435 - -delta_h -35.300 kcal - -Vm 99.35 -Albite - NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 - -log_k -18.002 - -delta_h 25.896 kcal - -Vm 101.31 -Anorthite - CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 - -log_k -19.714 - -delta_h 11.580 kcal - -Vm 105.05 -K-feldspar - KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 - -log_k -20.573 - -delta_h 30.820 kcal - -Vm 108.15 -K-mica - KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 - -log_k 12.703 - -delta_h -59.376 kcal -Chlorite(14A) - Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O - -log_k 68.38 - -delta_h -151.494 kcal -Ca-Montmorillonite - Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ - -log_k -45.027 - -delta_h 58.373 kcal - -Vm 156.16 -Talc - Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 - -log_k 21.399 - -delta_h -46.352 kcal - -Vm 68.34 -Illite - K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ - -log_k -40.267 - -delta_h 54.684 kcal - -Vm 141.48 -Chrysotile - Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 - -log_k 32.2 - -delta_h -46.800 kcal - -analytic 13.248 0.0 10217.1 -6.1894 - -Vm 106.5808 # 277.11/2.60 -Sepiolite - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 15.760 - -delta_h -10.700 kcal - -Vm 143.765 -Sepiolite(d) - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 18.66 -Hematite - Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - -log_k -4.008 - -delta_h -30.845 kcal - -Vm 30.39 -Goethite - FeOOH + 3 H+ = Fe+3 + 2 H2O - -log_k -1.0 - -delta_h -14.48 kcal - -Vm 20.84 -Fe(OH)3(a) - Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O - -log_k 4.891 -Pyrite - FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- - -log_k -18.479 - -delta_h 11.300 kcal - -Vm 23.48 -FeS(ppt) - FeS + H+ = Fe+2 + HS- - -log_k -3.915 -Mackinawite - FeS + H+ = Fe+2 + HS- - -log_k -4.648 - -Vm 20.45 -Sulfur - S + 2H+ + 2e- = H2S - -log_k 4.882 - -delta_h -9.5 kcal -Vivianite - Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O - -log_k -36.0 -Pyrolusite # H2O added for surface calc's - MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O - -log_k 41.38 - -delta_h -65.110 kcal -Hausmannite - Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O - -log_k 61.03 - -delta_h -100.640 kcal -Manganite - MnOOH + 3 H+ + e- = Mn+2 + 2 H2O - -log_k 25.34 -Pyrochroite - Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O - -log_k 15.2 -Halite - NaCl = Cl- + Na+ - log_k 1.570 - -delta_h 1.37 - #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. - -Vm 27.1 -Sylvite - KCl = K+ + Cl- - log_k 0.900 - -delta_h 8.5 - # -analytic 3.984 0.0 -919.55 - Vm 37.5 -# Gases... -CO2(g) - CO2 = CO2 - -log_k -1.468 - -delta_h -4.776 kcal - -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 - -T_c 304.2 # critical T, K - -P_c 72.86 # critical P, atm - -Omega 0.225 # acentric factor -H2O(g) - H2O = H2O - -log_k 1.506; delta_h -44.03 kJ - -T_c 647.3 - -P_c 217.60 - -Omega 0.344 - -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 -O2(g) - O2 = O2 - -log_k -2.8983 - -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 - -T_c 154.6; -P_c 49.80; -Omega 0.021 -H2(g) - H2 = H2 - -log_k -3.1050 - -delta_h -4.184 kJ - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 - -T_c 33.2; -P_c 12.80; -Omega -0.225 -N2(g) - N2 = N2 - -log_k -3.1864 - -analytic -58.453 1.818e-3 3199 17.909 -27460 - -T_c 126.2; -P_c 33.50; -Omega 0.039 -H2S(g) - H2S = H+ + HS- - log_k -7.93 - -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - -T_c 373.2; -P_c 88.20; -Omega 0.1 -CH4(g) - CH4 = CH4 - -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C - -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 -#Amm(g) -# Amm = Amm -NH3(g) - NH3 = NH3 - -log_k 1.7966 - -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 - -T_c 405.6; -P_c 111.3; -Omega 0.25 -# redox-uncoupled gases -Oxg(g) - Oxg = Oxg - -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 - -T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 -Hdg(g) - Hdg = Hdg - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 - -T_c 33.2 ; -P_c 12.80 ; -Omega -0.225 -Ntg(g) - Ntg = Ntg - -analytic -58.453 1.81800e-3 3199 17.909 -27460 - T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 -Mtg(g) - Mtg = Mtg - -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C - -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 -H2Sg(g) - H2Sg = H+ + HSg- - log_k -7.93 - -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 -Melanterite - FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 - -log_k -2.209 - -delta_h 4.910 kcal - -analytic 1.447 -0.004153 0.0 0.0 -214949.0 -Alunite - KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O - -log_k -1.4 - -delta_h -50.250 kcal -Jarosite-K - KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 - -log_k -9.21 - -delta_h -31.280 kcal -Zn(OH)2(e) - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - -log_k 11.5 -Smithsonite - ZnCO3 = Zn+2 + CO3-2 - -log_k -10.0 - -delta_h -4.36 kcal -Sphalerite - ZnS + H+ = Zn+2 + HS- - -log_k -11.618 - -delta_h 8.250 kcal -Willemite 289 - Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 - -log_k 15.33 - -delta_h -33.37 kcal -Cd(OH)2 - Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O - -log_k 13.65 -Otavite 315 - CdCO3 = Cd+2 + CO3-2 - -log_k -12.1 - -delta_h -0.019 kcal -CdSiO3 328 - CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 - -log_k 9.06 - -delta_h -16.63 kcal -CdSO4 329 - CdSO4 = Cd+2 + SO4-2 - -log_k -0.1 - -delta_h -14.74 kcal -Cerussite 365 - PbCO3 = Pb+2 + CO3-2 - -log_k -13.13 - -delta_h 4.86 kcal -Anglesite 384 - PbSO4 = Pb+2 + SO4-2 - -log_k -7.79 - -delta_h 2.15 kcal -Pb(OH)2 389 - Pb(OH)2 + 2H+ = Pb+2 + 2H2O - -log_k 8.15 - -delta_h -13.99 kcal - -EXCHANGE_MASTER_SPECIES - X X- -EXCHANGE_SPECIES - X- = X- - -log_k 0.0 - - Na+ + X- = NaX - -log_k 0.0 - -gamma 4.08 0.082 - - K+ + X- = KX - -log_k 0.7 - -gamma 3.5 0.015 - -delta_h -4.3 # Jardine & Sparks, 1984 - - Li+ + X- = LiX - -log_k -0.08 - -gamma 6.0 0 - -delta_h 1.4 # Merriam & Thomas, 1956 - -# !!!!! -# H+ + X- = HX -# -log_k 1.0 -# -gamma 9.0 0 - -# AmmH+ + X- = AmmHX - NH4+ + X- = NH4X - -log_k 0.6 - -gamma 2.5 0 - -delta_h -2.4 # Laudelout et al., 1968 - - Ca+2 + 2X- = CaX2 - -log_k 0.8 - -gamma 5.0 0.165 - -delta_h 7.2 # Van Bladel & Gheyl, 1980 - - Mg+2 + 2X- = MgX2 - -log_k 0.6 - -gamma 5.5 0.2 - -delta_h 7.4 # Laudelout et al., 1968 - - Sr+2 + 2X- = SrX2 - -log_k 0.91 - -gamma 5.26 0.121 - -delta_h 5.5 # Laudelout et al., 1968 - - Ba+2 + 2X- = BaX2 - -log_k 0.91 - -gamma 4.0 0.153 - -delta_h 4.5 # Laudelout et al., 1968 - - Mn+2 + 2X- = MnX2 - -log_k 0.52 - -gamma 6.0 0 - - Fe+2 + 2X- = FeX2 - -log_k 0.44 - -gamma 6.0 0 - - Cu+2 + 2X- = CuX2 - -log_k 0.6 - -gamma 6.0 0 - - Zn+2 + 2X- = ZnX2 - -log_k 0.8 - -gamma 5.0 0 - - Cd+2 + 2X- = CdX2 - -log_k 0.8 - -gamma 0.0 0 - - Pb+2 + 2X- = PbX2 - -log_k 1.05 - -gamma 0.0 0 - - Al+3 + 3X- = AlX3 - -log_k 0.41 - -gamma 9.0 0 - - AlOH+2 + 2X- = AlOHX2 - -log_k 0.89 - -gamma 0.0 0 - -SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH -SURFACE_SPECIES -# All surface data from -# Dzombak and Morel, 1990 -# -# -# Acid-base data from table 5.7 -# -# strong binding site--Hfo_s, - - Hfo_sOH = Hfo_sOH - -log_k 0 - - Hfo_sOH + H+ = Hfo_sOH2+ - -log_k 7.29 # = pKa1,int - - Hfo_sOH = Hfo_sO- + H+ - -log_k -8.93 # = -pKa2,int - -# weak binding site--Hfo_w - - Hfo_wOH = Hfo_wOH - -log_k 0 - - Hfo_wOH + H+ = Hfo_wOH2+ - -log_k 7.29 # = pKa1,int - - Hfo_wOH = Hfo_wO- + H+ - -log_k -8.93 # = -pKa2,int -############################################### -# CATIONS # -############################################### -# -# Cations from table 10.1 or 10.5 -# -# Calcium - Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - -log_k 4.97 - - Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ - -log_k -5.85 -# Strontium - Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - -log_k 5.01 - - Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ - -log_k -6.58 - - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ - -log_k -17.6 -# Barium - Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - -log_k 5.46 - - Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - -log_k -7.2 # table 10.5 -# -# Cations from table 10.2 -# -# Cadmium - Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - -log_k 0.47 - - Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - -log_k -2.91 -# Zinc - Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - -log_k 0.99 - - Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - -log_k -1.99 -# Copper - Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - -log_k 2.89 - - Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - -log_k 0.6 # table 10.5 -# Lead - Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - -log_k 4.65 - - Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - -log_k 0.3 # table 10.5 -# -# Derived constants table 10.5 -# -# Magnesium - Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ - -log_k -4.6 -# Manganese - Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - -log_k -0.4 # table 10.5 - - Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - -log_k -3.5 # table 10.5 -# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 - Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - -log_k -0.95 -# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M - Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ - -log_k -2.98 - - Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ - -log_k -11.55 -############################################### -# ANIONS # -############################################### -# -# Anions from table 10.6 -# -# Phosphate - Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - -log_k 31.29 - - Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - -log_k 25.39 - - Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - -log_k 17.72 -# -# Anions from table 10.7 -# -# Borate - Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - -log_k 0.62 -# -# Anions from table 10.8 -# -# Sulfate - Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - -log_k 7.78 - - Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - -log_k 0.79 -# -# Derived constants table 10.10 -# - Hfo_wOH + F- + H+ = Hfo_wF + H2O - -log_k 8.7 - - Hfo_wOH + F- = Hfo_wOHF- - -log_k 1.6 -# -# Carbonate: Van Geen et al., 1994 reoptimized for D&M model -# - Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O - -log_k 12.56 - - Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O - -log_k 20.62 -# -# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. -# - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 - Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 - -RATES - -########### -#Quartz -########### -# -####### -# Example of quartz kinetic rates block: -# KINETICS -# Quartz -# -m0 158.8 # 90 % Qu -# -parms 0.146 1.5 -# -step 3.1536e8 in 10 -# -tol 1e-12 - -Quartz - -start -1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 -2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol -3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) -4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz -5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 - -10 dif_temp = 1/TK - 1/298 -20 pk_w = 13.7 + 4700.4 * dif_temp -40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) -# Integrate... -50 SAVE moles * TIME - -end - -########### -#K-feldspar -########### -# -# Sverdrup and Warfvinge, 1995, Estimating field weathering rates -# using laboratory kinetics: Reviews in mineralogy and geochemistry, -# vol. 31, p. 485-541. -# -# As described in: -# Appelo and Postma, 2005, Geochemistry, groundwater -# and pollution, 2nd Edition: A.A. Balkema Publishers, -# p. 162-163 and 395-399. -# -# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm) -# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L -# GFW Kspar 0.278 kg/mol -# -# Moles of Kspar per liter pore space calculation: -# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space -# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space -# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space -# -# Specific area calculation: -# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere -# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere -# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere -# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere -# Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar -# -# -# Example of KINETICS data block for K-feldspar rate: -# KINETICS 1 -# K-feldspar -# -m0 2.18 # 10% Kspar, 0.1 mm cubes -# -m 2.18 # Moles per L pore space -# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate -# -time 1.5 year in 40 - -K-feldspar - -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM K-Feldspar parameters -10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 -100 REM Generic rate follows -110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") -130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) -160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp -180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) -190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH -220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp -240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) -280 moles = rate * TIME -290 SAVE moles - -end - - -########### -#Albite -########### -# -# Sverdrup and Warfvinge, 1995, Estimating field weathering rates -# using laboratory kinetics: Reviews in mineralogy and geochemistry, -# vol. 31, p. 485-541. -# -# As described in: -# Appelo and Postma, 2005, Geochemistry, groundwater -# and pollution, 2nd Edition: A.A. Balkema Publishers, -# p. 162-163 and 395-399. -# -# Example of KINETICS data block for Albite rate: -# KINETICS 1 -# Albite -# -m0 0.46 # 2% Albite, 0.1 mm cubes -# -m 0.46 # Moles per L pore space -# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate -# -time 1.5 year in 40 -# -# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) -# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L -# GFW Albite 0.262 kg/mol -# -# Moles of Albite per liter pore space calculation: -# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space -# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space -# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space -# -# Specific area calculation: -# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere -# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere -# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere -# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere -# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite - -Albite - -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Albite m^2/mol Albite -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM Albite parameters -10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 -100 REM Generic rate follows -110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") -130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) -160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp -180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) -190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH -220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp -240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("Albite")) -280 moles = rate * TIME -290 SAVE moles - -end - -######## -#Calcite -######## -# Example of KINETICS data block for calcite rate, -# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257. -# KINETICS 1 -# Calcite -# -tol 1e-8 -# -m0 3.e-3 -# -m 3.e-3 -# -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor -# -time 1 day - -Calcite - -start -1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite -2 REM PARM(2) = exponent for M/M0 - -10 si_cc = SI("Calcite") -20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 -30 k1 = 10^(0.198 - 444.0 / TK ) -40 k2 = 10^(2.84 - 2177.0 /TK ) -50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK) -60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK ) -80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M -110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) -120 rate = rate * (1 - 10^(2/3*si_cc)) -130 moles = rate * 0.001 * TIME # convert from mmol to mol -200 SAVE moles - -end - -####### -#Pyrite -####### -# -# Williamson, M.A. and Rimstidt, J.D., 1994, -# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454, -# rate equation is mol m^-2 s^-1. -# -# Example of KINETICS data block for pyrite rate: -# KINETICS 1 -# Pyrite -# -tol 1e-8 -# -m0 5.e-4 -# -m 5.e-4 -# -parms 0.3 0.67 .5 -0.11 -# -time 1 day in 10 -Pyrite - -start -1 REM Williamson and Rimstidt, 1994 -2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) -3 REM PARM(2) = exp for (M/M0) -4 REM PARM(3) = exp for O2 -5 REM PARM(4) = exp for H+ - -10 REM Dissolution in presence of DO -20 if (M <= 0) THEN GOTO 200 -30 if (SI("Pyrite") >= 0) THEN GOTO 200 -40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") -50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) -60 moles = 10^(log_area + log_rate) * TIME -200 SAVE moles - -end - -########## -#Organic_C -########## -# -# Example of KINETICS data block for SOC (sediment organic carbon): -# KINETICS 1 -# Organic_C -# -formula C -# -tol 1e-8 -# -m 5e-3 # SOC in mol -# -time 30 year in 15 -Organic_C - -start -1 REM Additive Monod kinetics for SOC (sediment organic carbon) -2 REM Electron acceptors: O2, NO3, and SO4 - -10 if (M <= 0) THEN GOTO 200 -20 mO2 = MOL("O2") -30 mNO3 = TOT("N(5)") -40 mSO4 = TOT("S(6)") -50 k_O2 = 1.57e-9 # 1/sec -60 k_NO3 = 1.67e-11 # 1/sec -70 k_SO4 = 1.e-13 # 1/sec -80 rate = k_O2 * mO2/(2.94e-4 + mO2) -90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) -100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) -110 moles = rate * M * (M/M0) * TIME -200 SAVE moles - -end - -########### -#Pyrolusite -########### -# -# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247. -# Rate equation given as mol L^-1 s^-1 -# -# Example of KINETICS data block for Pyrolusite -# KINETICS 1-12 -# Pyrolusite -# -tol 1.e-7 -# -m0 0.1 -# -m 0.1 -# -time 0.5 day in 10 -Pyrolusite - -start -10 if (M <= 0) THEN GOTO 200 -20 sr_pl = SR("Pyrolusite") -30 if (sr_pl > 1) THEN GOTO 100 -40 REM sr_pl <= 1, undersaturated -50 Fe_t = TOT("Fe(2)") -60 if Fe_t < 1e-8 then goto 200 -70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) -80 GOTO 200 -100 REM sr_pl > 1, supersaturated -110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME -200 SAVE moles * SOLN_VOL - -end -END -# ============================================================================================= -#(a) means amorphous. (d) means disordered, or less crystalline. -#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), -#precipitated, indicates an initial precipitate that is less crystalline. -#Zn(OH)2(e) indicates a specific crystal form, epsilon. -# ============================================================================================= -# For the reaction aA + bB = cC + dD, -# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), -# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). -# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. -# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. -# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are -# hard-coded in calc_PR(): -# kij CH4 CO2 H2S N2 -# H2O 0.49 0.19 0.19 0.49 -# ============================================================================================= -# The molar volumes of solids are entered with -# -Vm vm cm3/mol -# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. -# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from -# Deer, Howie and Zussman, The rock-forming minerals, Longman. -# -------------------- -# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- -# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with -# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 -# The volume (cm3/mol) is -# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + -# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) -# + z^2 / 2 * Av * f(I^0.5) -# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 -# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). -# 41.84 transforms cal/bar/mol into cm3/mol. -# pb is pressure in bar. -# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, -# W is fitted on measured solution densities. -# z is charge of the solute species. -# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). -# a0 is the ion-size parameter in the extended Debye-Hückel equation: -# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), -# a0 = -gamma x for cations, = 0 for anions. -# For details, consult ref. 1. -# -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. -# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. -# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. -# -# ============================================================================================= -# It remains the responsibility of the user to check the calculated results, for example with -# measured solubilities as a function of (P, T). diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/conversions.py b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/conversions.py deleted file mode 100644 index c84d0121781..00000000000 --- a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/conversions.py +++ /dev/null @@ -1,78 +0,0 @@ -def bar2atm(input_pressure): - return input_pressure / 1.01325 - - -def bar2pa(input_pressure): - return input_pressure * 100000 - - -def atm2bar(input_pressure): - return input_pressure * 1.01325 - - -def ml_min2ft3_d(input_rate): - return input_rate / 19.664 - - -def convert_rate(input_rate): - """ - Input in ml/min; - Output in m3/day. - """ - return input_rate * 60 * 24 / 100 / 100 / 100 - - -def convert_composition(component_stream, E): - import numpy as np - element_stream = np.zeros(E.shape[0]) - for i in range(E.shape[0]): - element_stream[i] = np.divide(np.sum(np.multiply(E[i], component_stream)), - np.sum(np.multiply(E, component_stream))) - return element_stream - - -def correct_composition(composition, comp_min): - import numpy as np - mask = np.zeros(len(composition)) - for i in range(len(composition)): - if composition[i] == 0: - mask[i] = 1 - factor = np.count_nonzero(mask) - composition = np.multiply(composition, 1 - factor * comp_min) - composition += mask * comp_min - return composition[:-1] - - -def calculate_injection_stream(q_water, q_co2, temperature, pressure_bar): - import CoolProp.CoolProp as CP - - # Set up constants - molar_mass_water = 0.018016 # kg/mol - molar_mass_co2 = 0.04401 # kg/mol - - # Evaluate ratio - ratio_co2 = 1 - ratio_water = q_water / q_co2 - - # Convert state values - pressure = bar2pa(pressure_bar) # Pa - - # Get and densities - rho_water = CP.PropsSI('D', 'T', temperature, 'P', pressure, 'Water') - rho_co2 = CP.PropsSI('D', 'T', temperature, 'P', pressure, 'CarbonDioxide') - - # Calculated masses, assume 1 fraction to be 1 m3 - mass_water = ratio_water * rho_water # kg - mass_co2 = ratio_co2 * rho_co2 # kg - - # Calculate moles - mole_water = mass_water / molar_mass_water # mole - mole_co2 = mass_co2 / molar_mass_co2 # mole - return mole_water, mole_co2 - - -def get_mole_fractions(mole_water, mole_co2): - mole_total = mole_water + mole_co2 - mole_fraction_water = mole_water / mole_total - mole_fraction_co2 = mole_co2 / mole_total - return mole_fraction_water, mole_fraction_co2 diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/operator_evaluator.py b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/operator_evaluator.py deleted file mode 100644 index d44a720fc6b..00000000000 --- a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/operator_evaluator.py +++ /dev/null @@ -1,281 +0,0 @@ -from darts.physics.base.operators_base import OperatorsBase -from phreeqc_dissolution.conversions import bar2pa -from darts.engines import * -import CoolProp.CoolProp as CP -import os.path as osp -import numpy as np - -physics_name = osp.splitext(osp.basename(__file__))[0] - -# Reservoir operators working with the following state: -# state: (pressure, overall mineral molar fractions, overall fluid molar fractions) -class my_own_acc_flux_etor(OperatorsBase): - def __init__(self, input_data, properties): - super().__init__(properties, thermal=properties.thermal) - # Store your input parameters in self here, and initialize other parameters here in self - self.input_data = input_data - self.min_z = input_data.min_z - self.temperature = input_data.temperature - self.exp_w = input_data.exp_w - self.exp_g = input_data.exp_g - self.kin_fact = input_data.kin_fact - self.property = properties - self.counter = 0 - - # Operator order - self.ACC_OP = 0 # accumulation operator - ne - self.FLUX_OP = self.ACC_OP + self.ne # flux operator - ne * nph - self.UPSAT_OP = self.FLUX_OP + self.ne * self.nph # saturation operator (diffusion/conduction term) - nph - self.GRAD_OP = self.UPSAT_OP + self.nph # gradient operator (diffusion/conduction term) - ne * nph - self.KIN_OP = self.GRAD_OP + self.ne * self.nph # kinetic operator - ne - - # extra operators - self.GRAV_OP = self.KIN_OP + self.ne # gravity operator - nph - self.PC_OP = self.GRAV_OP + self.nph # capillary operator - nph - self.PORO_OP = self.PC_OP + self.nph # porosity operator - 1 - self.ENTH_OP = self.PORO_OP + 1 # enthalpy operator - nph - self.TEMP_OP = self.ENTH_OP + self.nph # temperature operator - 1 - self.PRES_OP = self.TEMP_OP + 1 - self.n_ops = self.PRES_OP + 1 - - def comp_out_of_bounds(self, vec_composition): - # Check if composition sum is above 1 or element comp below 0, i.e. if point is unphysical: - temp_sum = 0 - count_corr = 0 - check_vec = np.zeros((len(vec_composition),)) - - for ith_comp in range(len(vec_composition)): - if vec_composition[ith_comp] < self.min_z: - vec_composition[ith_comp] = self.min_z - count_corr += 1 - check_vec[ith_comp] = 1 - elif vec_composition[ith_comp] > 1 - self.min_z: - vec_composition[ith_comp] = 1 - self.min_z - temp_sum += vec_composition[ith_comp] - else: - temp_sum += vec_composition[ith_comp] - - for ith_comp in range(len(vec_composition)): - if check_vec[ith_comp] != 1: - vec_composition[ith_comp] = vec_composition[ith_comp] / temp_sum * (1 - count_corr * self.min_z) - return vec_composition - - def get_overall_composition(self, state): - if self.thermal: - z = state[1:-1] - else: - z = state[1:] - z = np.append(z, 1 - np.sum(z[self.property.flash_ev.fc_mask[:-1]])) - return z - - def evaluate(self, state, values): - """ - Class methods which evaluates the state operators for the element based physics - :param state: state variables [pres, comp_0, ..., comp_N-1] - :param values: values of the operators (used for storing the operator values) - :return: updated value for operators, stored in values - """ - # state and values numpy vectors: - state_np = state.to_numpy() - values_np = values.to_numpy() - - # pore pressure - pressure = state_np[0] - # get overall molar composition - z = self.get_overall_composition(state_np) - - # call flash: - nu_v, x, y, rho_phases, kin_state, _, _ = self.property.flash_ev.evaluate(state_np) - nu_s = state_np[1] - nu_v = nu_v * (1 - nu_s) # convert to overall molar fraction - nu_a = 1 - nu_v - nu_s - - # molar densities in kmol/m3 - rho_a, rho_v = rho_phases['aq'], rho_phases['gas'] - rho_s = self.property.density_ev['solid'].evaluate(pressure) / self.property.Mw['Solid'] - - # viscosities - mu_a = CP.PropsSI('V', 'T', self.temperature, 'P|liquid', bar2pa(pressure), 'Water') * 1000 - try: - mu_v = CP.PropsSI('V', 'T', self.temperature, 'P|gas', bar2pa(pressure), 'CarbonDioxide') * 1000 - except ValueError: - mu_v = 0.05 - - # Get saturations - if nu_v > 0: - sv = nu_v / rho_v / (nu_v / rho_v + nu_a / rho_a + nu_s / rho_s) - sa = nu_a / rho_a / (nu_v / rho_v + nu_a / rho_a + nu_s / rho_s) - ss = nu_s / rho_s / (nu_v / rho_v + nu_a / rho_a + nu_s / rho_s) - else: - sv = 0 - sa = nu_a / rho_a / (nu_a / rho_a + nu_s / rho_s) - ss = nu_s / rho_s / (nu_a / rho_a + nu_s / rho_s) - - # Need to normalize to get correct Brook-Corey relative permeability - sa_norm = sa / (sv + sa) - sv_norm = sv / (sv + sa) - - kr_a = self.property.rel_perm_ev['liq'].evaluate(sa_norm) - kr_v = self.property.rel_perm_ev['gas'].evaluate(sv_norm) - - # all properties are in array, and can be separate - self.x = np.array([y, x]) - self.rho_m = np.array([rho_v, rho_a]) - self.kr = np.array([kr_v, kr_a]) - self.mu = np.array([mu_v, mu_a]) - self.compr = self.property.rock_compr_ev.evaluate(pressure) - self.sat = np.array([sv_norm, sa_norm]) - - # Densities - rho_t = rho_a * sa + rho_s * ss + rho_v * sv - rho_f = rho_a * sa_norm + rho_v * sv_norm - - # Kinetic reaction rate - kin_rate = self.property.kinetic_rate_ev.evaluate(kin_state, ss, rho_s, self.min_z, self.kin_fact) - - nc = self.property.nc - nph = 2 - ne = nc - - """ CONSTRUCT OPERATORS HERE """ - values_np[:] = 0. - - """ Alpha operator represents accumulation term: """ - values_np[self.ACC_OP] = z[0] * rho_t - values_np[self.ACC_OP + 1:self.ACC_OP + nc] = (1 - ss) * z[1:] * rho_f - - """ Beta operator represents flux term: """ - for j in range(nph): - values_np[self.FLUX_OP + j * self.ne:self.FLUX_OP + j * self.ne + self.nc] = self.x[j] * self.rho_m[j] * self.kr[j] / self.mu[j] - - """ Gamma operator for diffusion (same for thermal and isothermal) """ - shift = ne + ne * nph - for j in range(nph): - values_np[self.UPSAT_OP + j] = self.compr * self.sat[j] - - """ Chi operator for diffusion """ - dif_coef = np.array([0, 1, 1, 1, 1]) * 5.2e-10 * 86400 - for i in range(nc): - for j in range(nph): - values_np[self.GRAD_OP + i * nph + j] = dif_coef[i] * self.rho_m[j] * self.x[j][i] - # values[shift + ne * j + i] = 0 - - """ Delta operator for reaction """ - for i in range(ne): - values_np[self.KIN_OP + i] = self.input_data.stoich_matrix[i] * kin_rate - - """ Gravity and Capillarity operators """ - # E3-> gravity - for i in range(nph): - values_np[self.GRAV_OP + i] = 0 - - # E4-> capillarity - for i in range(nph): - values_np[self.PC_OP + i] = 0 - - # E5_> porosity - values_np[self.PORO_OP] = 1 - ss - - # values[shift + 3 + 2 * nph + 1] = kin_state['SR'] - # values[shift + 3 + 2 * nph + 2] = kin_state['Act(H+)'] - - return 0 - -# Operators required for initialization, to convert given volume fraction to molar one -# state: (pressure, overall mineral volume fractions, fluid molar fractions) -class my_own_comp_etor(my_own_acc_flux_etor): - def __init__(self, input_data, properties): - super().__init__(input_data, properties) # Initialize base-class - self.fluid_mole = 1 - self.counter = 0 - self.props_name = ['z_solid'] - - def evaluate(self, state, values): - state_np = state.to_numpy() - values_np = values.to_numpy() - pressure = state_np[0] - ss = state_np[1] # volume fraction in initialization - - # initial flash - _, _, _, _, _, fluid_volume, _ = self.property.flash_ev.evaluate(state_np) - - # evaluate molar fraction - solid_volume = fluid_volume * ss / (1 - ss) # m3 - solid_mole = solid_volume * self.property.density_ev['solid'].evaluate(pressure) / self.property.Mw['Solid'] - nu_s = solid_mole / (solid_mole + self.fluid_mole) - values_np[0] = nu_s - - return 0 - -class my_own_rate_evaluator(operator_set_evaluator_iface): - # Simplest class existing to mankind: - def __init__(self, properties, temperature): - # Initialize base-class - super().__init__() - self.property = properties - self.temperature = temperature - - def comp_out_of_bounds(self, vec_composition): - # Check if composition sum is above 1 or element comp below 0, i.e. if point is unphysical: - temp_sum = 0 - count_corr = 0 - check_vec = np.zeros((len(vec_composition),)) - - for ith_comp in range(len(vec_composition)): - if vec_composition[ith_comp] < self.min_z: - vec_composition[ith_comp] = self.min_z - count_corr += 1 - check_vec[ith_comp] = 1 - elif vec_composition[ith_comp] > 1 - self.min_z: - vec_composition[ith_comp] = 1 - self.min_z - temp_sum += vec_composition[ith_comp] - else: - temp_sum += vec_composition[ith_comp] - - for ith_comp in range(len(vec_composition)): - if check_vec[ith_comp] != 1: - vec_composition[ith_comp] = vec_composition[ith_comp] / temp_sum * (1 - count_corr * self.min_z) - return vec_composition - - def evaluate(self, state, values): - # Composition vector and pressure from state: - state_np = state.to_numpy() - values_np = values.to_numpy() - pressure = state_np[0] - - # zc = np.append(state_np[2:], 1 - np.sum(state_np[1:])) - # Perform Flash procedure here: - vap, x, y, rho_phases, _, _, _ = self.property.flash_ev.evaluate(state_np) - - # Note: officially three phases are present now - rho_w = rho_phases['aq'] - mu_w = CP.PropsSI('V', 'T', self.temperature, 'P|liquid', bar2pa(pressure), 'Water') * 1000 # Pa * s - - rho_g = rho_phases['gas'] - - try: - mu_g = CP.PropsSI('V', 'T', self.temperature, 'P|gas', bar2pa(pressure), 'CarbonDioxide') * 1000 # Pa * s - except ValueError: - mu_g = 16.14e-6 * 1000 # Pa * s, for 50 C - - # Easiest example, constant volumetric phase rate: - values[0] = 0 # vapor phase - values[1] = 1 / mu_w # liquid phase - - return 0 - -class my_own_property_evaluator(operator_set_evaluator_iface): - def __init__(self, input_data, properties): - # Initialize base-class - super().__init__() - self.input_data = input_data - self.property = properties - self.props_name = ['z' + prop for prop in properties.flash_ev.phreeqc_species] - - def evaluate(self, state, values): - state_np = state.to_numpy() - values_np = values.to_numpy() - _, _, _, _, _, _, molar_fractions = self.property.flash_ev.evaluate(state_np) - values_np[:molar_fractions.size] = molar_fractions - - return 0 diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/physics.py b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/physics.py deleted file mode 100644 index 0e5c4720fe8..00000000000 --- a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/phreeqc_dissolution/physics.py +++ /dev/null @@ -1,121 +0,0 @@ -from darts.engines import * -from phreeqc_dissolution.operator_evaluator import my_own_acc_flux_etor, my_own_comp_etor, my_own_rate_evaluator, my_own_property_evaluator - -from darts.engines import * -from darts.physics.super.physics import Compositional - -import numpy as np -import pickle -import hashlib -import os - -# Define our own operator evaluator class -class PhreeqcDissolution(Compositional): - def __init__(self, timer, elements, n_points, axes_min, axes_max, input_data_struct, properties, - platform='cpu', itor_type='multilinear', itor_mode='adaptive', itor_precision='d', cache=True): - # Obtain properties from user input during initialization: - self.input_data_struct = input_data_struct - nc = len(elements) - NE = nc - vars = ["p"] + elements[:-1] - phases = ['vapor', 'liquid'] - self.initial_operators = {} - - super().__init__(components=elements, phases=phases, n_points=n_points, thermal=False, - min_p=axes_min[0], max_p=axes_max[0], min_z=axes_min[1], max_z=1-axes_min[1], - axes_min=axes_min, axes_max=axes_max, n_axes_points=n_points, - timer=timer, cache=cache) - self.vars = vars - - def set_operators(self): - for region in self.regions: - self.reservoir_operators[region] = my_own_acc_flux_etor(self.input_data_struct, self.property_containers[region]) - self.initial_operators[region] = my_own_comp_etor(self.input_data_struct, self.property_containers[region]) - self.property_operators[region] = my_own_property_evaluator(self.input_data_struct, self.property_containers[region]) - self.rate_operators = my_own_rate_evaluator(self.property_containers[0], self.input_data_struct.temperature) - - def set_interpolators(self, platform='cpu', itor_type='multilinear', itor_mode='adaptive', - itor_precision='d', is_barycentric: bool = False): - - # Create actual accumulation and flux interpolator: - self.acc_flux_itor = {} - self.comp_itor = {} - self.property_itor = {} - for region in self.regions: - self.acc_flux_itor[region] = self.create_interpolator(evaluator=self.reservoir_operators[region], - timer_name='reservoir interpolation', - n_vars=self.n_vars, - n_ops=self.n_ops, - n_axes_points=self.n_axes_points, - axes_min=self.axes_min, - axes_max=self.axes_max, - platform=platform, - algorithm=itor_type, - mode=itor_mode, - precision=itor_precision, - is_barycentric=is_barycentric) - - # ============================================================================================================== - # Create initialization & porosity evaluator - self.comp_itor[region] = self.create_interpolator(evaluator=self.initial_operators[region], - timer_name='comp %d interpolation' % region, - n_vars=self.n_vars, - n_ops=2, - n_axes_points=self.n_axes_points, - axes_min=self.axes_min, - axes_max=self.axes_max, - platform=platform, - algorithm=itor_type, - mode=itor_mode, - precision=itor_precision, - is_barycentric=is_barycentric) - - # ============================================================================================================== - # Create property interpolator: - self.property_itor[region] = self.create_interpolator(evaluator=self.property_operators[region], - timer_name='property %d interpolation' % region, - n_vars=self.n_vars, - n_ops=self.input_data_struct.n_prop_ops, - n_axes_points=self.n_axes_points, - axes_min=self.axes_min, - axes_max=self.axes_max, - platform=platform, - algorithm=itor_type, - mode=itor_mode, - precision=itor_precision, - is_barycentric=is_barycentric) - - # ============================================================================================================== - # Create rate interpolator: - self.rate_itor = self.create_interpolator(evaluator=self.rate_operators, - timer_name='rate %d interpolation' % region, - n_vars=self.n_vars, - n_ops=self.nph, - n_axes_points=self.n_axes_points, - axes_min=self.axes_min, - axes_max=self.axes_max, - platform=platform, - algorithm=itor_type, - mode=itor_mode, - precision=itor_precision, - is_barycentric=is_barycentric) - self.acc_flux_w_itor = self.acc_flux_itor[0] - - def define_well_controls(self): - # define well control factories - # Injection wells (upwind method requires both bhp and inj_stream for bhp controlled injection wells): - self.new_bhp_inj = lambda bhp, inj_stream: bhp_inj_well_control(bhp, value_vector(inj_stream)) - self.new_rate_gas_inj = lambda rate, inj_stream: rate_inj_well_control(self.phases, 0, self.nc, - self.nc, rate, - value_vector(inj_stream), self.rate_itor) - self.new_rate_oil_inj = lambda rate, inj_stream: rate_inj_well_control(self.phases, 1, self.nc, - self.nc, rate, - value_vector(inj_stream), self.rate_itor) - # Production wells: - self.new_bhp_prod = lambda bhp: bhp_prod_well_control(bhp) - self.new_rate_gas_prod = lambda rate: rate_prod_well_control(self.phases, 0, self.nc, - self.nc, - rate, self.rate_itor) - self.new_rate_oil_prod = lambda rate: rate_prod_well_control(self.phases, 1, self.nc, - self.nc, - rate, self.rate_itor) \ No newline at end of file diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/pitzer.dat b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/pitzer.dat deleted file mode 100644 index 138b78c8e9d..00000000000 --- a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/pitzer.dat +++ /dev/null @@ -1,998 +0,0 @@ -# Pitzer.DAT for calculating pressure dependence of reactions -# and temperature dependence to 200 °C. With -# molal volumina of aqueous species and of minerals, and -# critical temperatures and pressures of gases used in Peng-Robinson's EOS. -# Details are given at the end of this file. -SOLUTION_MASTER_SPECIES -Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 -B B(OH)3 0 B 10.81 -Ba Ba+2 0 Ba 137.33 -Br Br- 0 Br 79.904 -C CO3-2 2 HCO3 12.0111 -C(4) CO3-2 2 HCO3 12.0111 -Ca Ca+2 0 Ca 40.08 -Cl Cl- 0 Cl 35.453 -E e- 0 0.0 0.0 -Fe Fe+2 0 Fe 55.847 -H H+ -1 H 1.008 -H(1) H+ -1 0.0 -K K+ 0 K 39.0983 -Li Li+ 0 Li 6.941 -Mg Mg+2 0 Mg 24.305 -Mn Mn+2 0 Mn 54.938 -Na Na+ 0 Na 22.9898 -O H2O 0 O 16.00 -O(-2) H2O 0 0.0 -S SO4-2 0 SO4 32.064 -S(6) SO4-2 0 SO4 -Si H4SiO4 0 SiO2 28.0843 -Sr Sr+2 0 Sr 87.62 -# redox-uncoupled gases -Hdg Hdg 0 Hdg 2.016 # H2 gas -Oxg Oxg 0 Oxg 32 # Oxygen gas -Mtg Mtg 0.0 Mtg 16.032 # CH4 gas -Sg H2Sg 1.0 H2Sg 34.08 # H2S gas -Ntg Ntg 0 Ntg 28.0134 # N2 gas - -SOLUTION_SPECIES -H+ = H+ - -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 4. -# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * TK * 0.89 / (298.15 * viscos) -# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) -e- = e- -H2O = H2O -Li+ = Li+ - -dw 1.03e-9 80 - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 -Na+ = Na+ - -dw 1.33e-9 122 1.52 3.70 - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1 -# for calculating densities (rho) when I > 3... - # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 -K+ = K+ - -dw 1.96e-9 395 2.5 21 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.70 0 1 # ref. 1 -Mg+2 = Mg+2 - -dw 0.705e-9 111 2.4 13.7 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1 -Ca+2 = Ca+2 - -dw 0.793e-9 97 3.4 24.6 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1 -Sr+2 = Sr+2 - -dw 0.794e-9 161 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 # ref. 1 -Ba+2 = Ba+2 - -dw 0.848e-9 46 - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 # ref. 1 -Mn+2 = Mn+2 - -dw 0.688e-9 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 -Fe+2 = Fe+2 - -dw 0.719e-9 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # ref. 1 -Cl- = Cl- - -dw 2.03e-9 194 1.6 6.9 - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1 -CO3-2 = CO3-2 - -dw 0.955e-9 0 1.12 2.84 - -Vm 4.91 0 0 -5.41 4.76 0 0.386 89.7 -1.57e-2 1 # ref. 1 -SO4-2 = SO4-2 - -dw 1.07e-9 34 4.46 25.9 - -Vm -7.77 43.17 141.1 -42.45 3.794 0 4.97 26.5 -5.77e-2 0.45 # ref. 1 -B(OH)3 = B(OH)3 - -dw 1.1e-9 - -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt -Br- = Br- - -dw 2.01e-9 258 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2 -H4SiO4 = H4SiO4 - -dw 1.10e-9 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 -# redox-uncoupled gases -Hdg = Hdg # H2 - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt -Oxg = Oxg # O2 - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt -Mtg = Mtg # CH4 - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 -Ntg = Ntg # N2 - -dw 1.96e-9 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 -H2Sg = H2Sg # H2S - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 -# aqueous species -H2O = OH- + H+ - -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -dw 5.27e-9 548 0.52 1e-10 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1 -CO3-2 + H+ = HCO3- - log_k 10.3393 - delta_h -3.561 kcal - -analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9 - -dw 1.18e-9 0 1.43 1e-10 - -Vm 8.54 0 -11.7 0 1.6 0 0 116 0 1 # ref. 1 -CO3-2 + 2 H+ = CO2 + H2O - log_k 16.6767 - delta_h -5.738 kcal - -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -dw 1.92e-9 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # ref. 1 + McBride et al. 2015, JCED 60, 171 -SO4-2 + H+ = HSO4- - log_k 1.979 - delta_h 4.91 kcal - -analytic -5.3585 0.0183412 557.2461 - -dw 1.33e-9 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # ref. 1 -H2Sg = HSg- + H+ - log_k -6.994 - delta_h 5.30 kcal - -analytical 11.17 -0.02386 -3279.0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt -2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T - -analytical 10.227 -0.01384 -2200 - -Vm 36.41 -71.95 0 0 2.58 -B(OH)3 + H2O = B(OH)4- + H+ - log_k -9.239 - delta_h 0 kcal -3B(OH)3 = B3O3(OH)4- + 2H2O + H+ - log_k -7.528 - delta_h 0 kcal -4B(OH)3 = B4O5(OH)4-2 + 3H2O + 2H+ - log_k -16.134 - delta_h 0 kcal -Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+ - log_k -7.589 - delta_h 0 kcal -Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+ - log_k -7.840 - delta_h 0 kcal -# Ca+2 + CO3-2 = CaCO3 - # log_k 3.151 - # delta_h 3.547 kcal - # -analytic -1228.806 -0.299440 35512.75 485.818 - # -dw 4.46e-10 # complexes: calc'd with the Pikal formula - # -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt -Mg+2 + H2O = MgOH+ + H+ - log_k -11.809 - delta_h 15.419 kcal -Mg+2 + CO3-2 = MgCO3 - log_k 2.928 - delta_h 2.535 kcal - -analytic -32.225 0.0 1093.486 12.72433 - -dw 4.21e-10 - -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt -H4SiO4 = H3SiO4- + H+ - -log_k -9.83; -delta_h 6.12 kcal - -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 -H4SiO4 = H2SiO4-2 + 2 H+ - -log_k -23.0; -delta_h 17.6 kcal - -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 - -PHASES -Akermanite - Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 H4SiO4 - H2O # llnl.dat - log_k 45.23 - -delta_H -289 kJ/mol - Vm 92.6 -Anhydrite - CaSO4 = Ca+2 + SO4-2 - log_k -4.362 - -analytical_expression 5.009 -2.21e-2 -796.4 # ref. 3 - -Vm 46.1 # 136.14 / 2.95 -Anthophyllite - Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat - log_k 66.80 - -delta_H -483 kJ/mol - Vm 269 -Antigorite - Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat - log_k 477.19 - -delta_H -3364 kJ/mol - Vm 1745 -Aragonite - CaCO3 = CO3-2 + Ca+2 - log_k -8.336 - delta_h -2.589 kcal - -analytic -171.8607 -.077993 2903.293 71.595 - -Vm 34.04 -Arcanite - K2SO4 = SO4-2 + 2 K+ - log_k -1.776; -delta_h 5 kcal - -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 - # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 - -Vm 65.5 -Artinite - Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O # llnl.dat - log_k 19.66 - -delta_H -130 kJ/mol - Vm 97.4 -Barite - BaSO4 = Ba+2 + SO4-2 - log_k -9.97; delta_h 6.35 kcal - -analytical_expression -282.43 -8.972e-2 5822 113.08 # ref. 3 - -Vm 52.9 -Bischofite - MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O - log_k 4.455 - -analytical_expression 7.526 -1.114e-2 115.7 # ref. 3 - Vm 127.1 -Bloedite - Na2Mg(SO4)2:4H2O = Mg++ + 2 Na+ + 2 SO4-- + 4 H2O - log_k -2.347 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite - Vm 147 -Brucite - Mg(OH)2 = Mg++ + 2 OH- - log_k -10.88 - -delta_H 4.85 kcal/mol - Vm 24.6 -Burkeite - Na6CO3(SO4)2 = CO3-2 + 2 SO4-- + 6 Na+ - log_k -0.772 - Vm 152 -Calcite - CaCO3 = CO3-2 + Ca+2 - log_k -8.406 - delta_h -2.297 kcal - -analytic 8.481 -0.032644 -2133 # ref. 3 + data from Ellis, 1959, Plummer and Busenberg, 1982 - -Vm 36.9 -Carnallite - KMgCl3:6H2O = K+ + Mg+2 + 3Cl- + 6H2O - log_k 4.35; -delta_h 1.17 - -analytical_expression 24.06 -3.11e-2 -3.09e3 # ref. 3 - Vm 173.7 -Celestite - SrSO4 = Sr+2 + SO4-2 - log_k -6.630 - -analytic -7.14 6.11E-03 75 0 0 -1.79E-05 # ref. 3 - -Vm 46.4 -Chalcedony - SiO2 + 2 H2O = H4SiO4 - -log_k -3.55; -delta_h 4.720 kcal - -Vm 23.1 -Chrysotile - Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 # phreeqc.dat - -log_k 32.2 - -delta_h -46.800 kcal - -analytic 13.248 0.0 10217.1 -6.1894 - -Vm 110 -Diopside - CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat - log_k 20.96 - -delta_H -134 kJ/mol - Vm 67.2 -Dolomite - CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - log_k -17.09 - delta_h -9.436 kcal - -analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275. - -Vm 64.5 -Enstatite - MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat - log_k 11.33 - -delta_H -83 kJ/mol - Vm 31.3 -Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -1.881 - -analytical_expression 4.479 -6.99e-3 -1.265e3 # ref. 3 - Vm 147 -Forsterite - Mg2SiO4 + 4 H+ = H4SiO4 + 2 Mg+2 # llnl.dat - log_k 27.86 - -delta_H -206 kJ/mol - Vm 43.7 -Gaylussite - CaNa2(CO3)2:5H2O = Ca+2 + 2 CO3-2 + 2 Na+ + 5 H2O - log_k -9.421 -Glaserite - NaK3(SO4)2 = Na+ + 3K+ + 2SO4-2 - log_k -3.803; -delta_h 25 - -Vm 123 -Glauberite - Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 - log_k -5.31 - -analytical_expression 218.142 0 -9285 -77.735 # ref. 3 - Vm 100.4 -Goergeyite - K2Ca5(SO4)6H2O = 2K+ + 5Ca+2 + 6SO4-2 + H2O - log_k -29.5 - -analytical_expression 1056.787 0 -52300 -368.06 # ref. 3 - -Vm 295.9 -Gypsum - CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58; -delta_h -0.109 kcal - -analytical_expression 82.381 0 -3804.5 -29.9952 # ref. 3 - -Vm 73.9 -Halite - NaCl = Cl- + Na+ - log_k 1.570 - -analytical_expression 159.605 8.4294e-2 -3975.6 -66.857 0 -4.9364e-5 # ref. 3 - -Vm 27.1 -Hexahydrite - MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O - log_k -1.635 - -analytical_expression -0.733 -2.80e-3 -8.57e-3 # ref. 3 - Vm 132 -Huntite - CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat - log_k 10.30 - -analytical_expression -1.145e3 -3.249e-1 3.941e4 4.526e2 - Vm 130.8 -Kainite - KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O - log_k -0.193 -Kalicinite - KHCO3 = K+ + H+ + CO3-2 - log_k -9.94 # Harvie et al., 1984 -Kieserite - MgSO4:H2O = Mg+2 + SO4-2 + H2O - log_k -0.123 - -analytical_expression 47.24 -0.12077 -5.356e3 0 0 7.272e-5 # ref. 3 - Vm 53.8 -Labile_S - Na4Ca(SO4)3:2H2O = 4Na+ + Ca+2 + 3SO4-2 + 2H2O - log_k -5.672 -Leonhardite - MgSO4:4H2O = Mg+2 + SO4-2 + 4H2O - log_k -0.887 -Leonite - K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O - log_k -3.979 -Magnesite - MgCO3 = CO3-2 + Mg+2 - log_k -7.834 - delta_h -6.169 - Vm 28.3 -MgCl2_2H2O - MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O - -analytical_expression -10.273 0 7.403e3 # ref. 3 -MgCl2_4H2O - MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O - -analytical_expression 12.98 -2.013e-2 # ref. 3 -Mirabilite - Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O - -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 - Vm 216 -Misenite - K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+ - log_k -10.806 -Nahcolite - NaHCO3 = CO3-2 + H+ + Na+ - log_k -10.742 - Vm 38.0 -Natron - Na2CO3:10H2O = CO3-2 + 2 Na+ + 10 H2O - log_k -0.825 -Nesquehonite - MgCO3:3H2O = CO3-2 + Mg+2 + 3 H2O - log_k -5.167 -Pentahydrite - MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O - log_k -1.285 -Pirssonite - Na2Ca(CO3)2:2H2O = 2Na+ + Ca+2 + 2CO3-2 + 2 H2O - log_k -9.234 -Polyhalite - K2MgCa2(SO4)4:2H2O = 2K+ + Mg+2 + 2 Ca+2 + 4SO4-2 + 2 H2O - log_k -13.744 - Vm 218 -Portlandite - Ca(OH)2 = Ca+2 + 2 OH- - log_k -5.190 -Quartz - SiO2 + 2 H2O = H4SiO4 - -log_k -3.98; -delta_h 5.990 kcal - -Vm 22.67 -Schoenite - K2Mg(SO4)2:6H2O = 2K+ + Mg+2 + 2 SO4-2 + 6H2O - log_k -4.328 -Sepiolite(d) - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat - -log_k 18.66 - -Vm 162 -Sepiolite - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat - -log_k 15.760 - -delta_h -10.700 kcal - -Vm 154 -SiO2(a) - SiO2 + 2 H2O = H4SiO4 - -log_k -2.71; -delta_h 3.340 kcal - -analytic 20.42 3.107e-3 -1492 -7.68 # ref. 3 - -Vm 25.7 -Sylvite - KCl = K+ + Cl- - log_k 0.90; -delta_h 8 - -analytical_expression -50.571 9.8815e-2 1.3135e4 0 -1.3754e6 -7.393e-5 # ref. 3 - Vm 37.5 -Syngenite - K2Ca(SO4)2:H2O = 2K+ + Ca+2 + 2SO4-2 + H2O - log_k -6.43; -delta_h -32.65 # ref. 3 - -Vm 127.3 -Talc - Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 # phreeqc.dat - -log_k 21.399 - -delta_h -46.352 kcal - -Vm 140 -Thenardite - Na2SO4 = 2 Na+ + SO4-2 - -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 - -Vm 52.9 -Trona - Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2CO3-2 + 2H2O - log_k -11.384 - Vm 106 -Borax - Na2(B4O5(OH)4):8H2O + 2 H+ = 4 B(OH)3 + 2 Na+ + 5 H2O - log_k 12.464 - Vm 223 -Boric_acid,s - B(OH)3 = B(OH)3 - log_k -0.030 -KB5O8:4H2O - KB5O8:4H2O + 3H2O + H+ = 5B(OH)3 + K+ - log_k 4.671 -K2B4O7:4H2O - K2B4O7:4H2O + H2O + 2H+ = 4B(OH)3 + 2K+ - log_k 13.906 -NaBO2:4H2O - NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3H2O - log_k 9.568 -NaB5O8:5H2O - NaB5O8:5H2O + 2H2O + H+ = 5B(OH)3 + Na+ - log_k 5.895 -Teepleite - Na2B(OH)4Cl + H+ = B(OH)3 + 2Na+ + Cl- + H2O - log_k 10.840 -CO2(g) - CO2 = CO2 - log_k -1.468 - delta_h -4.776 kcal - -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 - -T_c 304.2 # critical T, K - -P_c 72.80 # critical P, atm - -Omega 0.225 # acentric factor -H2O(g) - H2O = H2O - log_k 1.506; delta_h -44.03 kJ - -T_c 647.3 # critical T, K - -P_c 217.60 # critical P, atm - -Omega 0.344 # acentric factor - -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 -# redox-uncoupled gases -Oxg(g) - Oxg = Oxg - -analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005 - T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 -Hdg(g) - Hdg = Hdg - -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 - -T_c 33.2 ; -P_c 12.80 ; -Omega -0.225 -Ntg(g) - Ntg = Ntg - -analytic -58.453 1.81800E-03 3199 17.909 -27460 - T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 -Mtg(g) - Mtg = Mtg - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C - T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 -H2Sg(g) - H2Sg = H+ + HSg- - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 -PITZER --B0 - B(OH)4- K+ 0.035 - B(OH)4- Na+ -0.0427 - B3O3(OH)4- K+ -0.13 - B3O3(OH)4- Na+ -0.056 - B4O5(OH)4-2 K+ -0.022 - B4O5(OH)4-2 Na+ -0.11 - Ba+2 Br- 0.31455 0 0 -0.33825E-3 - Ba+2 Cl- 0.5268 0 0 0 0 4.75e4 # ref. 3 - Ba+2 OH- 0.17175 - Br- H+ 0.1960 0 0 -2.049E-4 - Br- K+ 0.0569 0 0 7.39E-4 - Br- Li+ 0.1748 0 0 -1.819E-4 - Br- Mg+2 0.4327 0 0 -5.625E-5 - Br- Na+ 0.0973 0 0 7.692E-4 - Br- Sr+2 0.331125 0 0 -0.32775E-3 - Ca+2 Br- 0.3816 0 0 -5.2275E-4 - Ca+2 Cl- 0.3159 0 0 -3.27e-4 1.4e-7 # ref. 3 - Ca+2 HCO3- 0.4 - Ca+2 HSO4- 0.2145 - Ca+2 OH- -0.1747 - Ca+2 SO4-2 0 # ref. 3 - CaB(OH)4+ Cl- 0.12 - Cl- Fe+2 0.335925 - Cl- H+ 0.1775 0 0 -3.081E-4 - Cl- K+ 0.04808 -758.48 -4.7062 0.010072 -3.7599e-6 # ref. 3 - Cl- Li+ 0.1494 0 0 -1.685E-4 - Cl- Mg+2 0.351 0 0 -9.32e-4 5.94e-7 # ref. 3 - Cl- MgB(OH)4+ 0.16 - Cl- MgOH+ -0.1 - Cl- Mn+2 0.327225 - Cl- Na+ 7.534e-2 9598.4 35.48 -5.8731e-2 1.798e-5 -5e5 # ref. 3 - Cl- Sr+2 0.2858 0 0 0.717E-3 - CO3-2 K+ 0.1488 0 0 1.788E-3 - CO3-2 Na+ 0.0399 0 0 1.79E-3 - Fe+2 HSO4- 0.4273 - Fe+2 SO4-2 0.2568 - H+ HSO4- 0.2065 - H+ SO4-2 0.0298 - HCO3- K+ 0.0296 0 0 0.996E-3 - HCO3- Mg+2 0.329 - HCO3- Na+ -0.018 # ref. 3 + new -analytic for calcite - HCO3- Sr+2 0.12 - HSO4- K+ -0.0003 - HSO4- Mg+2 0.4746 - HSO4- Na+ 0.0454 - K+ OH- 0.1298 - K+ SO4-2 3.17e-2 0 0 9.28e-4 # ref. 3 - Li+ OH- 0.015 - Li+ SO4-2 0.136275 0 0 0.5055E-3 - Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3 - Mn+2 SO4-2 0.2065 - Na+ OH- 0.0864 0 0 7.00E-4 - Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3 - SO4-2 Sr+2 0.200 0 0 -2.9E-3 --B1 - B(OH)4- K+ 0.14 - B(OH)4- Na+ 0.089 - B3O3(OH)4- Na+ -0.910 - B4O5(OH)4-2 Na+ -0.40 - Ba+2 Br- 1.56975 0 0 6.78E-3 - Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3 - Ba+2 OH- 1.2 - Br- H+ 0.3564 0 0 4.467E-4 - Br- K+ 0.2212 0 0 17.40E-4 - Br- Li+ 0.2547 0 0 6.636E-4 - Br- Mg+2 1.753 0 0 3.8625E-3 - Br- Na+ 0.2791 0 0 10.79E-4 - Br- Sr+2 1.7115 0 0 6.5325E-3 - Ca+2 Br- 1.613 0 0 6.0375E-3 - Ca+2 Cl- 1.614 0 0 7.63e-3 -8.19e-7 # ref. 3 - Ca+2 HCO3- 2.977 # ref. 3 + new -analytic for calcite - Ca+2 HSO4- 2.53 - Ca+2 OH- -0.2303 - Ca+2 SO4-2 3.546 0 0 5.77e-3 # ref. 3 - Cl- Fe+2 1.53225 - Cl- H+ 0.2945 0 0 1.419E-4 - Cl- K+ 0.2168 0 -6.895 2.262e-2 -9.293e-6 -1e5 # ref. 3 - Cl- Li+ 0.3074 0 0 5.366E-4 - Cl- Mg+2 1.65 0 0 -1.09e-2 2.60e-5 # ref. 3 - Cl- MgOH+ 1.658 - Cl- Mn+2 1.55025 - Cl- Na+ 0.2769 1.377e4 46.8 -6.9512e-2 2e-5 -7.4823e5 # ref. 3 - Cl- Sr+2 1.667 0 0 2.8425E-3 - CO3-2 K+ 1.43 0 0 2.051E-3 - CO3-2 Na+ 1.389 0 0 2.05E-3 - Fe+2 HSO4- 3.48 - Fe+2 SO4-2 3.063 - H+ HSO4- 0.5556 - HCO3- K+ 0.25 0 0 1.104E-3 # ref. 3 - HCO3- Mg+2 0.6072 - HCO3- Na+ 0 # ref. 3 + new -analytic for calcite - HSO4- K+ 0.1735 - HSO4- Mg+2 1.729 - HSO4- Na+ 0.398 - K+ OH- 0.32 - K+ SO4-2 0.756 -1.514e4 -80.3 0.1091 # ref. 3 - Li+ OH- 0.14 - Li+ SO4-2 1.2705 0 0 1.41E-3 - Mg+2 SO4-2 3.367 -5.78e3 0 -1.48e-1 1.576e-4 # ref. 3 - Mn+2 SO4-2 2.9511 - Na+ OH- 0.253 0 0 1.34E-4 - Na+ SO4-2 0.956 2.663e3 0 1.158e-2 0 -3.194e5 # ref. 3 - SO4-2 Sr+2 3.1973 0 0 27e-3 --B2 - Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3 - Ca+2 OH- -5.72 - Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3 - Fe+2 SO4-2 -42.0 - HCO3- Na+ 8.22 0 0 -0.049 # ref. 3 + new -analytic for calcite - Mg+2 SO4-2 -32.45 0 -3.236e3 21.812 -1.8859e-2 # ref. 3 - Mn+2 SO4-2 -40.0 - SO4-2 Sr+2 -54.24 0 0 -0.42 --C0 - B(OH)4- Na+ 0.0114 - Ba+2 Br- -0.0159576 - Ba+2 Cl- -0.143 -114.5 # ref. 3 - Br- Ca+2 -0.00257 - Br- H+ 0.00827 0 0 -5.685E-5 - Br- K+ -0.00180 0 0 -7.004E-5 - Br- Li+ 0.0053 0 0 -2.813E-5 - Br- Mg+2 0.00312 - Br- Na+ 0.00116 0 0 -9.30E-5 - Br- Sr+2 0.00122506 - Ca+2 Cl- 1.4e-4 -57 -0.098 -7.83e-4 7.18e-7 # ref. 3 - Ca+2 SO4-2 0.114 # ref. 3 - Cl- Fe+2 -0.00860725 - Cl- H+ 0.0008 0 0 6.213E-5 - Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3 - Cl- Li+ 0.00359 0 0 -4.520E-5 - Cl- Mg+2 0.00651 0 0 -2.50e-4 2.418e-7 # ref. 3 - Cl- Mn+2 -0.0204972 - Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3 - Cl- Sr+2 -0.00130 - CO3-2 K+ -0.0015 - CO3-2 Na+ 0.0044 - Fe+2 SO4-2 0.0209 - H+ SO4-2 0.0438 - HCO3- K+ -0.008 - K+ OH- 0.0041 - K+ SO4-2 8.18e-3 -625 -3.30 4.06e-3 # ref. 3 - Li+ SO4-2 -0.00399338 0 0 -2.33345e-4 - Mg+2 SO4-2 2.875e-2 0 -2.084 1.1428e-2 -8.228e-6 # ref. 3 - Mn+2 SO4-2 0.01636 - Na+ OH- 0.0044 0 0 -18.94E-5 - Na+ SO4-2 3.418e-3 -384 0 -8.451e-4 0 5.177e4 # ref. 3 --THETA - B(OH)4- Cl- -0.065 - B(OH)4- SO4-2 -0.012 - B3O3(OH)4- Cl- 0.12 - B3O3(OH)4- HCO3- -0.10 - B3O3(OH)4- SO4-2 0.10 - B4O5(OH)4-2 Cl- 0.074 - B4O5(OH)4-2 HCO3- -0.087 - B4O5(OH)4-2 SO4-2 0.12 - Ba+2 Na+ 0.07 # ref. 3 - Br- OH- -0.065 - Ca+2 H+ 0.092 - Ca+2 K+ -5.35e-3 0 0 3.08e-4 # ref. 3 - Ca+2 Mg+2 0.007 - Ca+2 Na+ 9.22e-2 0 0 -4.29e-4 1.21e-6 # ref. 3 - Cl- CO3-2 -0.02 - Cl- HCO3- 0.03 - Cl- HSO4- -0.006 - Cl- OH- -0.05 - Cl- SO4-2 0.03 # ref. 3 - CO3-2 OH- 0.1 - CO3-2 SO4-2 0.02 - H+ K+ 0.005 - H+ Mg+2 0.1 - H+ Na+ 0.036 - HCO3- CO3-2 -0.04 - HCO3- SO4-2 0.01 - K+ Na+ -0.012 - Mg+2 Na+ 0.07 - Na+ Sr+2 0.051 - OH- SO4-2 -0.013 --LAMDA - B(OH)3 Cl- 0.091 - B(OH)3 K+ -0.14 - B(OH)3 Na+ -0.097 - B(OH)3 SO4-2 0.018 - B3O3(OH)4- B(OH)3 -0.20 - Ca+2 CO2 0.183 - Ca+2 H4SiO4 0.238 # ref. 3 - Cl- CO2 -0.005 - Cl- H2Sg -0.005 - Cl- (H2Sg)2 -0.005 - CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150°C - CO2 HSO4- -0.003 - CO2 K+ 0.051 - CO2 Mg+2 0.183 - CO2 Na+ 0.085 - CO2 SO4-2 0.075 # Rumpf and Maurer, 1993. - H2Sg Na+ 0.1047 0 -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064 - H2Sg SO4-2 0 0 0.679 - (H2Sg)2 Na+ 0.0123 0 0.256 - H4SiO4 K+ 0.0298 # ref. 3 - H4SiO4 Li+ 0.143 # ref. 3 - H4SiO4 Mg+2 0.238 -1788 -9.023 0.0103 # ref. 3 - H4SiO4 Na+ 0.0566 75.3 0.115 # ref. 3 - H4SiO4 SO4-2 -0.085 0 0.28 -8.25e-4 # ref. 3 --ZETA - B(OH)3 Cl- H+ -0.0102 - B(OH)3 Na+ SO4-2 0.046 - Cl- H4SiO4 K+ -0.0153 # ref. 3 - Cl- H4SiO4 Li+ -0.0196 # ref. 3 - CO2 Na+ SO4-2 -0.015 - H2Sg Cl- Na+ -0.0123 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064 - H2Sg Na+ SO4-2 0.157 - (H2Sg)2 Cl- Na+ 0.0119 - (H2Sg)2 Na+ SO4-2 -0.167 --PSI - B(OH)4- Cl- Na+ -0.0073 - B3O3(OH)4- Cl- Na+ -0.024 - B4O5(OH)4-2 Cl- Na+ 0.026 - Br- K+ Na+ -0.0022 - Br- K+ OH- -0.014 - Br- Na+ H+ -0.012 - Br- Na+ OH- -0.018 - Ca+2 Cl- H+ -0.015 - Ca+2 Cl- K+ -0.025 - Ca+2 Cl- Mg+2 -0.012 - Ca+2 Cl- Na+ -1.48e-2 0 0 -5.2e-6 # ref. 3 - Ca+2 Cl- OH- -0.025 - Ca+2 Cl- SO4-2 -0.122 0 0 -1.21e-3 # ref. 3 - Ca+2 K+ SO4-2 -0.0365 # ref. 3 - Ca+2 Mg+2 SO4-2 0.024 - Ca+2 Na+ SO4-2 -0.055 17.2 # ref. 3 - Cl- Br- K+ 0 - Cl- CO3-2 K+ 0.004 - Cl- CO3-2 Na+ 0.0085 - Cl- H+ K+ -0.011 - Cl- H+ Mg+2 -0.011 - Cl- H+ Na+ -0.004 - Cl- HCO3- Mg+2 -0.096 - Cl- HCO3- Na+ 0 # ref. 3 + new -analytic for calcite - Cl- HSO4- H+ 0.013 - Cl- HSO4- Na+ -0.006 - Cl- K+ Mg+2 -0.022 -14.27 # ref. 3 - Cl- K+ Na+ -0.0015 0 0 1.8e-5 # ref. 3 - Cl- K+ OH- -0.006 - Cl- K+ SO4-2 -1e-3 # ref. 3 - Cl- Mg+2 MgOH+ 0.028 - Cl- Mg+2 Na+ -0.012 -9.51 # ref. 3 - Cl- Mg+2 SO4-2 -0.008 32.63 # ref. 3 - Cl- Na+ OH- -0.006 - Cl- Na+ SO4-2 0 # ref. 3 - Cl- Na+ Sr+2 -0.0021 - CO3-2 HCO3- K+ 0.012 - CO3-2 HCO3- Na+ 0.002 - CO3-2 K+ Na+ 0.003 - CO3-2 K+ OH- -0.01 - CO3-2 K+ SO4-2 -0.009 - CO3-2 Na+ OH- -0.017 - CO3-2 Na+ SO4-2 -0.005 - H+ HSO4- K+ -0.0265 - H+ HSO4- Mg+2 -0.0178 - H+ HSO4- Na+ -0.0129 - H+ K+ Br- -0.021 - H+ K+ SO4-2 0.197 - HCO3- K+ Na+ -0.003 - HCO3- Mg+2 SO4-2 -0.161 - HCO3- Na+ SO4-2 -0.005 - HSO4- K+ SO4-2 -0.0677 - HSO4- Mg+2 SO4-2 -0.0425 - HSO4- Na+ SO4-2 -0.0094 - K+ Mg+2 SO4-2 -0.048 - K+ Na+ SO4-2 -0.010 - K+ OH- SO4-2 -0.050 - Mg+2 Na+ SO4-2 -0.015 - Na+ OH- SO4-2 -0.009 -EXCHANGE_MASTER_SPECIES - X X- -EXCHANGE_SPECIES - X- = X- - log_k 0.0 - - Na+ + X- = NaX - log_k 0.0 - - K+ + X- = KX - log_k 0.7 - delta_h -4.3 # Jardine & Sparks, 1984 - - Li+ + X- = LiX - log_k -0.08 - delta_h 1.4 # Merriam & Thomas, 1956 - - Ca+2 + 2X- = CaX2 - log_k 0.8 - delta_h 7.2 # Van Bladel & Gheyl, 1980 - - Mg+2 + 2X- = MgX2 - log_k 0.6 - delta_h 7.4 # Laudelout et al., 1968 - - Sr+2 + 2X- = SrX2 - log_k 0.91 - delta_h 5.5 # Laudelout et al., 1968 - - Ba+2 + 2X- = BaX2 - log_k 0.91 - delta_h 4.5 # Laudelout et al., 1968 - - Mn+2 + 2X- = MnX2 - log_k 0.52 - - Fe+2 + 2X- = FeX2 - log_k 0.44 - -SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH -SURFACE_SPECIES -# All surface data from -# Dzombak and Morel, 1990 -# -# -# Acid-base data from table 5.7 -# -# strong binding site--Hfo_s, - - Hfo_sOH = Hfo_sOH - log_k 0.0 - - Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 # = pKa1,int - - Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 # = -pKa2,int - -# weak binding site--Hfo_w - - Hfo_wOH = Hfo_wOH - log_k 0.0 - - Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 # = pKa1,int - - Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 # = -pKa2,int - -############################################### -# CATIONS # -############################################### -# -# Cations from table 10.1 or 10.5 -# -# Calcium - Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 - - Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ - log_k -5.85 -# Strontium - Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - log_k 5.01 - - Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ - log_k -6.58 - - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ - log_k -17.60 -# Barium - Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 - - Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 # table 10.5 -# -# Derived constants table 10.5 -# -# Magnesium - Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ - log_k -4.6 -# Manganese - Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - log_k -0.4 # table 10.5 - - Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - log_k -3.5 # table 10.5 -# Iron -# Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ -# log_k 0.7 # LFER using table 10.5 - -# Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ -# log_k -2.5 # LFER using table 10.5 - -# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. - Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - log_k -0.95 -# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M - Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ - log_k -2.98 - - Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ - log_k -11.55 - -############################################### -# ANIONS # -############################################### -# -# Anions from table 10.6 -# -# -# Anions from table 10.7 -# -# Borate - Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O - log_k 0.62 -# -# Anions from table 10.8 -# -# Sulfate - Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - log_k 7.78 - - Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 -# -# Carbonate: Van Geen et al., 1994 reoptimized for HFO -# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L -# - Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O - log_k 12.56 - - Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O - log_k 20.62 -# -# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. -# - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 - Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 - -END -MEAN GAM -CaCl2 -CaSO4 -CaCO3 -Ca(OH)2 -MgCl2 -MgSO4 -MgCO3 -Mg(OH)2 -NaCl -Na2SO4 -NaHCO3 -Na2CO3 -NaOH -KCl -K2SO4 -KHCO3 -K2CO3 -KOH -HCl -H2SO4 -HBr - -END - -# For the reaction aA + bB = cC + dD, -# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), -# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). -# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. -# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. -# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are -# hard-coded in calc_PR(): -# kij CH4 CO2 H2S N2 -# H2O 0.49 0.19 0.19 0.49 -# ============================================================================================= -# The molar volumes of solids are entered with -# -Vm vm cm3/mol -# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. -# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from -# Deer, Howie and Zussman, The rock-forming minerals, Longman. -# -------------------- -# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- -# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with -# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 -# The volume (cm3/mol) is -# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + -# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) -# + z^2 / 2 * Av * f(I^0.5) -# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 -# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). -# 41.84 transforms cal/bar/mol into cm3/mol. -# pb is pressure in bar. -# W * QBrn is the energy of solvation, QBrn is the pressure dependence of the Born equation, -# W is fitted on measured solution densities. -# z is charge of the solute species. -# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). -# a0 is the ion-size parameter in the extended Debye-Hückel equation: -# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), -# a0 = -gamma x for cations, = 0 for anions. -# For details, consult ref. 1. -# -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. -# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. -# ref. 3: Appelo, 2015, Appl. Geochem. 55, 62–71. -# http://www.hydrochemistry.eu/pub/pitzer_db/appendix.zip contains example files -# for the high P,T Pitzer model and improvements for Calcite. -# ref. 4: Appelo, 2017, Cem. Concr. Res. 101, 102-113. -# -# ============================================================================================= -# It remains the responsibility of the user to check the calculated results, for example with -# measured solubilities as a function of (P, T). diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/xlin.geos b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/xlin.geos deleted file mode 100644 index 1b968692e33..00000000000 --- a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/xlin.geos +++ /dev/null @@ -1,100 +0,0 @@ -4.499999999999999877e-04 -1.350000000000000071e-03 -2.249999999999999830e-03 -3.150000000000000022e-03 -4.049999999999999781e-03 -4.949999999999999539e-03 -5.850000000000000165e-03 -6.749999999999999924e-03 -7.649999999999999682e-03 -8.550000000000000308e-03 -9.450000000000000067e-03 -1.034999999999999983e-02 -1.125000000000000132e-02 -1.215000000000000108e-02 -1.305000000000000084e-02 -1.395000000000000059e-02 -1.485000000000000035e-02 -1.575000000000000011e-02 -1.664999999999999813e-02 -1.754999999999999963e-02 -1.844999999999999765e-02 -1.934999999999999915e-02 -2.024999999999999717e-02 -2.114999999999999866e-02 -2.205000000000000016e-02 -2.294999999999999818e-02 -2.384999999999999967e-02 -2.474999999999999770e-02 -2.564999999999999919e-02 -2.654999999999999721e-02 -2.744999999999999871e-02 -2.834999999999999673e-02 -2.924999999999999822e-02 -3.014999999999999972e-02 -3.104999999999999774e-02 -3.194999999999999923e-02 -3.284999999999999726e-02 -3.374999999999999528e-02 -3.465000000000000024e-02 -3.554999999999999827e-02 -3.644999999999999629e-02 -3.735000000000000125e-02 -3.824999999999999928e-02 -3.914999999999999730e-02 -4.004999999999999533e-02 -4.095000000000000029e-02 -4.184999999999999831e-02 -4.274999999999999634e-02 -4.365000000000000130e-02 -4.454999999999999932e-02 -4.544999999999999735e-02 -4.634999999999999537e-02 -4.725000000000000033e-02 -4.814999999999999836e-02 -4.904999999999999638e-02 -4.994999999999999440e-02 -5.084999999999999937e-02 -5.174999999999999739e-02 -5.264999999999999541e-02 -5.355000000000000038e-02 -5.444999999999999840e-02 -5.534999999999999643e-02 -5.624999999999999445e-02 -5.714999999999999941e-02 -5.804999999999999744e-02 -5.894999999999999546e-02 -5.985000000000000042e-02 -6.074999999999999845e-02 -6.164999999999999647e-02 -6.254999999999999449e-02 -6.345000000000000639e-02 -6.435000000000000442e-02 -6.525000000000000244e-02 -6.615000000000000047e-02 -6.704999999999999849e-02 -6.795000000000001039e-02 -6.885000000000000842e-02 -6.975000000000000644e-02 -7.065000000000000446e-02 -7.155000000000000249e-02 -7.245000000000000051e-02 -7.334999999999999853e-02 -7.425000000000001044e-02 -7.515000000000000846e-02 -7.605000000000000648e-02 -7.695000000000000451e-02 -7.785000000000000253e-02 -7.875000000000000056e-02 -7.964999999999999858e-02 -8.055000000000001048e-02 -8.145000000000000850e-02 -8.235000000000000653e-02 -8.325000000000000455e-02 -8.415000000000000258e-02 -8.505000000000000060e-02 -8.594999999999999862e-02 -8.685000000000001052e-02 -8.775000000000000855e-02 -8.865000000000000657e-02 -8.955000000000000460e-02 diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/ylin.geos b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/ylin.geos deleted file mode 100644 index 1b968692e33..00000000000 --- a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/ylin.geos +++ /dev/null @@ -1,100 +0,0 @@ -4.499999999999999877e-04 -1.350000000000000071e-03 -2.249999999999999830e-03 -3.150000000000000022e-03 -4.049999999999999781e-03 -4.949999999999999539e-03 -5.850000000000000165e-03 -6.749999999999999924e-03 -7.649999999999999682e-03 -8.550000000000000308e-03 -9.450000000000000067e-03 -1.034999999999999983e-02 -1.125000000000000132e-02 -1.215000000000000108e-02 -1.305000000000000084e-02 -1.395000000000000059e-02 -1.485000000000000035e-02 -1.575000000000000011e-02 -1.664999999999999813e-02 -1.754999999999999963e-02 -1.844999999999999765e-02 -1.934999999999999915e-02 -2.024999999999999717e-02 -2.114999999999999866e-02 -2.205000000000000016e-02 -2.294999999999999818e-02 -2.384999999999999967e-02 -2.474999999999999770e-02 -2.564999999999999919e-02 -2.654999999999999721e-02 -2.744999999999999871e-02 -2.834999999999999673e-02 -2.924999999999999822e-02 -3.014999999999999972e-02 -3.104999999999999774e-02 -3.194999999999999923e-02 -3.284999999999999726e-02 -3.374999999999999528e-02 -3.465000000000000024e-02 -3.554999999999999827e-02 -3.644999999999999629e-02 -3.735000000000000125e-02 -3.824999999999999928e-02 -3.914999999999999730e-02 -4.004999999999999533e-02 -4.095000000000000029e-02 -4.184999999999999831e-02 -4.274999999999999634e-02 -4.365000000000000130e-02 -4.454999999999999932e-02 -4.544999999999999735e-02 -4.634999999999999537e-02 -4.725000000000000033e-02 -4.814999999999999836e-02 -4.904999999999999638e-02 -4.994999999999999440e-02 -5.084999999999999937e-02 -5.174999999999999739e-02 -5.264999999999999541e-02 -5.355000000000000038e-02 -5.444999999999999840e-02 -5.534999999999999643e-02 -5.624999999999999445e-02 -5.714999999999999941e-02 -5.804999999999999744e-02 -5.894999999999999546e-02 -5.985000000000000042e-02 -6.074999999999999845e-02 -6.164999999999999647e-02 -6.254999999999999449e-02 -6.345000000000000639e-02 -6.435000000000000442e-02 -6.525000000000000244e-02 -6.615000000000000047e-02 -6.704999999999999849e-02 -6.795000000000001039e-02 -6.885000000000000842e-02 -6.975000000000000644e-02 -7.065000000000000446e-02 -7.155000000000000249e-02 -7.245000000000000051e-02 -7.334999999999999853e-02 -7.425000000000001044e-02 -7.515000000000000846e-02 -7.605000000000000648e-02 -7.695000000000000451e-02 -7.785000000000000253e-02 -7.875000000000000056e-02 -7.964999999999999858e-02 -8.055000000000001048e-02 -8.145000000000000850e-02 -8.235000000000000653e-02 -8.325000000000000455e-02 -8.415000000000000258e-02 -8.505000000000000060e-02 -8.594999999999999862e-02 -8.685000000000001052e-02 -8.775000000000000855e-02 -8.865000000000000657e-02 -8.955000000000000460e-02 diff --git a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/zlin.geos b/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/zlin.geos deleted file mode 100644 index 4a9056553a6..00000000000 --- a/inputFiles/compositionalMultiphaseFlow/phreeqc_dissolution/zlin.geos +++ /dev/null @@ -1 +0,0 @@ -3.000000000000000062e-03 From ab1733f43a596d107d89ebd86298f1aca4a4302b Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Wed, 23 Apr 2025 18:40:19 +0200 Subject: [PATCH 31/42] Fix FunctionManager::createChild --- src/coreComponents/functions/FunctionManager.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/coreComponents/functions/FunctionManager.cpp b/src/coreComponents/functions/FunctionManager.cpp index 5f1c877cf94..05933254761 100644 --- a/src/coreComponents/functions/FunctionManager.cpp +++ b/src/coreComponents/functions/FunctionManager.cpp @@ -65,7 +65,7 @@ Group * FunctionManager::createChild( string const & functionCatalogKey, else { // Create FunctionBase-derived instance - std::unique_ptr< FunctionBase > function = FunctionBase::CatalogInterface::factory( functionCatalogKey, functionName, this ); + std::unique_ptr< FunctionBase > function = FunctionBase::CatalogInterface::factory( functionCatalogKey, getDataContext(), functionName, this ); return &this->registerGroup< FunctionBase >( functionName, std::move( function )); } } From c6b8ad8e849a6eb4f073e02f783f80ac96098b17 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Wed, 23 Apr 2025 18:41:25 +0200 Subject: [PATCH 32/42] Fix dangling references in MultifluidTest.hpp --- .../unitTests/constitutiveTests/MultiFluidTest.hpp | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/coreComponents/unitTests/constitutiveTests/MultiFluidTest.hpp b/src/coreComponents/unitTests/constitutiveTests/MultiFluidTest.hpp index 5aa748e071b..4e0c802d099 100644 --- a/src/coreComponents/unitTests/constitutiveTests/MultiFluidTest.hpp +++ b/src/coreComponents/unitTests/constitutiveTests/MultiFluidTest.hpp @@ -225,13 +225,13 @@ testNumericalDerivatives( constitutive::MultiFluidBase & fluid, GET_FLUID_DATA( fluid, fields::multifluid::dTotalDensity ) }; - auto const & phaseFracCopy = GET_FLUID_DATA( fluidCopy, fields::multifluid::phaseFraction ); - auto const & phaseDensCopy = GET_FLUID_DATA( fluidCopy, fields::multifluid::phaseDensity ); - auto const & phaseViscCopy = GET_FLUID_DATA( fluidCopy, fields::multifluid::phaseViscosity ); - auto const & phaseEnthCopy = GET_FLUID_DATA( fluidCopy, fields::multifluid::phaseEnthalpy ); - auto const & phaseEnergyCopy = GET_FLUID_DATA( fluidCopy, fields::multifluid::phaseInternalEnergy ); - auto const & phaseCompFracCopy = GET_FLUID_DATA( fluidCopy, fields::multifluid::phaseCompFraction ); - auto const & totalDensCopy = GET_FLUID_DATA( fluidCopy, fields::multifluid::totalDensity ); + auto phaseFracCopy = GET_FLUID_DATA( fluidCopy, fields::multifluid::phaseFraction ); + auto phaseDensCopy = GET_FLUID_DATA( fluidCopy, fields::multifluid::phaseDensity ); + auto phaseViscCopy = GET_FLUID_DATA( fluidCopy, fields::multifluid::phaseViscosity ); + auto phaseEnthCopy = GET_FLUID_DATA( fluidCopy, fields::multifluid::phaseEnthalpy ); + auto phaseEnergyCopy = GET_FLUID_DATA( fluidCopy, fields::multifluid::phaseInternalEnergy ); + auto phaseCompFracCopy = GET_FLUID_DATA( fluidCopy, fields::multifluid::phaseCompFraction ); + auto totalDensCopy = GET_FLUID_DATA( fluidCopy, fields::multifluid::totalDensity ); #undef GET_FLUID_DATA From aeb36fa596417cdfb710f082d1c5d3d6b103d879 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Thu, 24 Apr 2025 21:06:59 +0200 Subject: [PATCH 33/42] Receive cycleNumber from Python in output/execute/collect calls --- src/coreComponents/fileIO/python/PyHistoryCollection.cpp | 4 ++-- src/coreComponents/fileIO/python/PyHistoryOutput.cpp | 4 ++-- src/coreComponents/fileIO/python/PyVTKOutput.cpp | 4 ++-- src/coreComponents/physicsSolvers/python/PySolver.cpp | 6 +++--- 4 files changed, 9 insertions(+), 9 deletions(-) diff --git a/src/coreComponents/fileIO/python/PyHistoryCollection.cpp b/src/coreComponents/fileIO/python/PyHistoryCollection.cpp index 5f65e62966a..7bd2a08ea4d 100644 --- a/src/coreComponents/fileIO/python/PyHistoryCollection.cpp +++ b/src/coreComponents/fileIO/python/PyHistoryCollection.cpp @@ -90,15 +90,15 @@ static PyObject * collect( PyHistoryCollection * self, PyObject * args ) double time; double dt; + int cycleNumber; - if( !PyArg_ParseTuple( args, "dd", &time, &dt ) ) + if( !PyArg_ParseTuple( args, "ddi", &time, &dt, &cycleNumber ) ) { return nullptr; } geos::DomainPartition & domain = self->group->getGroupByPath< DomainPartition >( "/Problem/domain" ); - int cycleNumber = int(round( time/dt )); try { self->group->execute( time, dt, cycleNumber, 0, 0, domain ); diff --git a/src/coreComponents/fileIO/python/PyHistoryOutput.cpp b/src/coreComponents/fileIO/python/PyHistoryOutput.cpp index 5da919b192a..e7fff852ef5 100644 --- a/src/coreComponents/fileIO/python/PyHistoryOutput.cpp +++ b/src/coreComponents/fileIO/python/PyHistoryOutput.cpp @@ -88,15 +88,15 @@ static PyObject * output( PyHistoryOutput * self, PyObject * args ) double time; double dt; + int cycleNumber; - if( !PyArg_ParseTuple( args, "dd", &time, &dt ) ) + if( !PyArg_ParseTuple( args, "ddi", &time, &dt, &cycleNumber ) ) { return nullptr; } geos::DomainPartition & domain = self->group->getGroupByPath< DomainPartition >( "/Problem/domain" ); - int cycleNumber = int(round( time/dt )); try { self->group->cleanup( time, cycleNumber, 0, 0, domain ); diff --git a/src/coreComponents/fileIO/python/PyVTKOutput.cpp b/src/coreComponents/fileIO/python/PyVTKOutput.cpp index 496fe116348..89cc2c4026f 100644 --- a/src/coreComponents/fileIO/python/PyVTKOutput.cpp +++ b/src/coreComponents/fileIO/python/PyVTKOutput.cpp @@ -86,15 +86,15 @@ static PyObject * output( PyVTKOutput * self, PyObject * args ) double time; double dt; + int cycleNumber; - if( !PyArg_ParseTuple( args, "dd", &time, &dt ) ) + if( !PyArg_ParseTuple( args, "ddi", &time, &dt, &cycleNumber ) ) { return nullptr; } geos::DomainPartition & domain = self->group->getGroupByPath< DomainPartition >( "/Problem/domain" ); - int cycleNumber = int(round( time/dt )); try { self->group->execute( time, dt, cycleNumber, 0, 0, domain ); diff --git a/src/coreComponents/physicsSolvers/python/PySolver.cpp b/src/coreComponents/physicsSolvers/python/PySolver.cpp index befc482dc15..a854240259e 100644 --- a/src/coreComponents/physicsSolvers/python/PySolver.cpp +++ b/src/coreComponents/physicsSolvers/python/PySolver.cpp @@ -85,15 +85,15 @@ static PyObject * execute( PySolver * self, PyObject * args ) double time; double dt; - if( !PyArg_ParseTuple( args, "dd", &time, &dt ) ) + int cycleNumber; + + if( !PyArg_ParseTuple( args, "ddi", &time, &dt, &cycleNumber ) ) { return nullptr; } geos::DomainPartition & domain = self->group->getGroupByPath< DomainPartition >( "/Problem/domain" ); - int cycleNumber = int(round( time/dt )); - self->group->execute( time, dt, cycleNumber, 0, 0, domain ); Py_RETURN_NONE; From 3c66fdc19fee83a48fc73f4ded547c5fc987c45c Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Thu, 24 Apr 2025 23:35:40 +0200 Subject: [PATCH 34/42] Uncrustify formatting --- src/coreComponents/physicsSolvers/python/PySolver.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/coreComponents/physicsSolvers/python/PySolver.cpp b/src/coreComponents/physicsSolvers/python/PySolver.cpp index a854240259e..d8c7ada2ae2 100644 --- a/src/coreComponents/physicsSolvers/python/PySolver.cpp +++ b/src/coreComponents/physicsSolvers/python/PySolver.cpp @@ -86,7 +86,7 @@ static PyObject * execute( PySolver * self, PyObject * args ) double time; double dt; int cycleNumber; - + if( !PyArg_ParseTuple( args, "ddi", &time, &dt, &cycleNumber ) ) { return nullptr; From b4a296b72012f59d3877b3f01e508b2fd890c3ad Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Fri, 25 Apr 2025 22:24:12 +0200 Subject: [PATCH 35/42] Update LvArray --- src/coreComponents/LvArray | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/coreComponents/LvArray b/src/coreComponents/LvArray index 84814e1fce2..3f3dce2502e 160000 --- a/src/coreComponents/LvArray +++ b/src/coreComponents/LvArray @@ -1 +1 @@ -Subproject commit 84814e1fce232221fadedb87f60487be5dd52315 +Subproject commit 3f3dce2502eb930c40f9e52648a972959238294e From e16b427b372ae6f3803d15fa62a1d659e58f434d Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Fri, 25 Apr 2025 22:47:12 +0200 Subject: [PATCH 36/42] Remove commented code from OBLFluid.cpp --- src/coreComponents/constitutive/fluid/OBLFluid.cpp | 7 ------- 1 file changed, 7 deletions(-) diff --git a/src/coreComponents/constitutive/fluid/OBLFluid.cpp b/src/coreComponents/constitutive/fluid/OBLFluid.cpp index 723220b0701..07798f868a2 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluid.cpp +++ b/src/coreComponents/constitutive/fluid/OBLFluid.cpp @@ -92,13 +92,6 @@ void OBLFluid::postInputInitialization() InputError ); m_interpolatorMode = EnumStrings::fromString( m_interpolatorModeString ); - // set interpolator type - /*GEOS_WARNING_IF( m_interpolatorTypeString.empty() || - (m_interpolatorTypeString != "multilinear" && - m_interpolatorTypeString != "linear"), - GEOS_FMT( "{}: Invalid interpolator type, using multilinear interpolator", - getFullName() ) );*/ - GEOS_WARNING_IF( m_interpolatorTypeString == "linear", GEOS_FMT( "{}: Linear interpolator type is not supported yet, using multilinear interpolator", getFullName()) ); From 5f95af022178ed3a08fc6edb83cefb8b2813fee9 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Fri, 25 Apr 2025 22:58:26 +0200 Subject: [PATCH 37/42] Simplify logic for deducing m_intepolatorType as only multilinear one supported --- .../constitutive/fluid/OBLFluid.cpp | 17 ++--------------- 1 file changed, 2 insertions(+), 15 deletions(-) diff --git a/src/coreComponents/constitutive/fluid/OBLFluid.cpp b/src/coreComponents/constitutive/fluid/OBLFluid.cpp index 07798f868a2..6620b061238 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluid.cpp +++ b/src/coreComponents/constitutive/fluid/OBLFluid.cpp @@ -92,21 +92,8 @@ void OBLFluid::postInputInitialization() InputError ); m_interpolatorMode = EnumStrings::fromString( m_interpolatorModeString ); - GEOS_WARNING_IF( m_interpolatorTypeString == "linear", - GEOS_FMT( "{}: Linear interpolator type is not supported yet, using multilinear interpolator", - getFullName()) ); - - if( !m_interpolatorTypeString.empty()) - { - if( m_interpolatorTypeString == "multilinear" ) - m_interpolatorType = OBLInterpolatorType::Multilinear; - else if( m_interpolatorTypeString == "linear" ) - m_interpolatorType = OBLInterpolatorType::Multilinear; - else - m_interpolatorType = OBLInterpolatorType::Multilinear; - } - else - m_interpolatorType = OBLInterpolatorType::Multilinear; + // currently only multilinear interpolation is supported + m_interpolatorType = OBLInterpolatorType::Multilinear; // set table file GEOS_THROW_IF( m_OBLOperatorsTableFile.empty() && From 76559a81592c916b920ef200a01b175253c78ae1 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Mon, 28 Apr 2025 23:56:09 +0200 Subject: [PATCH 38/42] Impose GEOS_USE_PYGEOSX/ENABLE_PYGEOSX guards for Python-dependent functionality --- .../constitutive/fluid/OBLFluid.cpp | 16 ++++++++++++++-- .../constitutive/fluid/OBLFluid.hpp | 8 +++++++- .../constitutive/fluid/OBLFluidKernels.hpp | 6 +++++- src/coreComponents/functions/CMakeLists.txt | 2 +- src/coreComponents/functions/FunctionManager.cpp | 11 ++++++++--- .../MultilinearInterpolatorAdaptiveKernels.hpp | 2 +- .../functions/python/PyPythonFunction.cpp | 2 +- .../functions/{ => python}/PythonFunction.hpp | 8 +------- .../functions/unitTests/testFunctions.cpp | 9 ++++++--- 9 files changed, 44 insertions(+), 20 deletions(-) rename src/coreComponents/functions/{ => python}/MultilinearInterpolatorAdaptiveKernels.hpp (99%) rename src/coreComponents/functions/{ => python}/PythonFunction.hpp (98%) diff --git a/src/coreComponents/constitutive/fluid/OBLFluid.cpp b/src/coreComponents/constitutive/fluid/OBLFluid.cpp index 6620b061238..5ae66c30ab5 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluid.cpp +++ b/src/coreComponents/constitutive/fluid/OBLFluid.cpp @@ -47,6 +47,7 @@ makeOBLOperatorsTable( string const & OBLOperatorsTableFile, } } +#if defined(GEOS_USE_PYGEOSX) template< typename INDEX_T = __uint128_t > PythonFunction< INDEX_T > * makePythonFunction( string const & OBLFluidName, FunctionManager & functionManager ) @@ -62,11 +63,14 @@ makePythonFunction( string const & OBLFluidName, FunctionManager & functionManag return function; } } +#endif OBLFluid::OBLFluid( string const & name, Group * const parent ) : ConstitutiveBase( name, parent ), - m_OBLOperatorsTable( nullptr ), - m_pythonFunction( nullptr ) + m_OBLOperatorsTable( nullptr ) +#if defined(GEOS_USE_PYGEOSX) + , m_pythonFunction( nullptr ) +#endif { this->registerWrapper( viewKeyStruct::interpolatorModeString(), &m_interpolatorModeString ). setInputFlag( InputFlags::REQUIRED ). @@ -104,9 +108,17 @@ void OBLFluid::postInputInitialization() if( m_interpolatorMode == OBLInterpolatorMode::Static ) + { m_OBLOperatorsTable = makeOBLOperatorsTable( m_OBLOperatorsTableFile, getName(), FunctionManager::getInstance()); + } else if( m_interpolatorMode == OBLInterpolatorMode::Adaptive ) + { +#if defined(GEOS_USE_PYGEOSX) m_pythonFunction = makePythonFunction< longIndex >( getName(), FunctionManager::getInstance()); +#else + GEOS_THROW( GEOS_FMT( "{}: adaptive interpolators require Python support, rebuild with ENABLE_PYGEOSX ON", getFullName() ), InputError ); +#endif + } // raise intialization flag m_isInitialized = true; diff --git a/src/coreComponents/constitutive/fluid/OBLFluid.hpp b/src/coreComponents/constitutive/fluid/OBLFluid.hpp index 9c53619d119..bcbd5ddbdba 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluid.hpp +++ b/src/coreComponents/constitutive/fluid/OBLFluid.hpp @@ -21,7 +21,9 @@ #include "constitutive/ConstitutiveBase.hpp" #include "functions/MultivariableTableFunction.hpp" -#include "functions/PythonFunction.hpp" +#if defined(GEOS_USE_PYGEOSX) + #include "functions/python/PythonFunction.hpp" +#endif namespace geos { @@ -78,6 +80,7 @@ class OBLFluid : public ConstitutiveBase GEOS_ERROR_IF( m_OBLOperatorsTable == nullptr, "m_OBLOperatorsTable is not initialized" ); return *m_OBLOperatorsTable; } +#if defined(GEOS_USE_PYGEOSX) /** * @brief getter to the Python-based evaluator * @return pointer to the Python-based evaluator. @@ -88,6 +91,7 @@ class OBLFluid : public ConstitutiveBase GEOS_ERROR_IF( m_pythonFunction == nullptr, "m_pythonFunction is not initialized" ); return m_pythonFunction; } +#endif /** * @brief initialize input */ @@ -127,8 +131,10 @@ class OBLFluid : public ConstitutiveBase /// OBL operators table function tabulated vs all primary variables MultivariableTableFunction const * m_OBLOperatorsTable; +#if defined(GEOS_USE_PYGEOSX) /// OBL operators with access to Python-base exact evaluator PythonFunction< longIndex > * m_pythonFunction; +#endif /// Flag to check if contitutive is initialized or not bool m_isInitialized = false; diff --git a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp index b6344f142b2..918bc87179f 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp +++ b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp @@ -20,7 +20,9 @@ #define GEOS_CONSTITUTIVE_FLUID_OBLFLUIDKERNELS_HPP_ #include "functions/MultilinearInterpolatorStaticKernels.hpp" -#include "functions/MultilinearInterpolatorAdaptiveKernels.hpp" +#if defined(GEOS_USE_PYGEOSX) + #include "functions/python/MultilinearInterpolatorAdaptiveKernels.hpp" +#endif #include "physicsSolvers/fluidFlow/CompositionalMultiphaseBaseFields.hpp" #include "physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBLFields.hpp" @@ -289,6 +291,7 @@ class OBLOperatorsKernelFactory OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY > kernel( subRegion, &interpolationKernel ); OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY >::template launch< POLICY >( subRegion.size(), kernel ); } +#if defined(GEOS_USE_PYGEOSX) else /* if ( oblFluid->getInterpolatorMode() == constitutive::OBLInterpolatorMode::Adaptive ) */ { // Check if Python function was assigned to wrapper @@ -303,6 +306,7 @@ class OBLOperatorsKernelFactory OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY > kernel( subRegion, &interpolationKernel ); OBLOperatorsKernel< NUM_PHASES, NUM_COMPS, ENABLE_ENERGY >::template launch< POLICY >( subRegion.size(), kernel ); } +#endif } ); } diff --git a/src/coreComponents/functions/CMakeLists.txt b/src/coreComponents/functions/CMakeLists.txt index 22a022cf71f..27c10135f8f 100644 --- a/src/coreComponents/functions/CMakeLists.txt +++ b/src/coreComponents/functions/CMakeLists.txt @@ -25,7 +25,6 @@ set( functions_headers FunctionManager.hpp LogLevelsInfo.hpp TableFunction.hpp - PythonFunction.hpp ) # @@ -56,6 +55,7 @@ endif() if( ENABLE_PYGEOSX ) list( APPEND functions_headers + python/PythonFunction.hpp python/PyPythonFunctionType.hpp ) list( APPEND functions_sources python/PyPythonFunction.cpp ) diff --git a/src/coreComponents/functions/FunctionManager.cpp b/src/coreComponents/functions/FunctionManager.cpp index 05933254761..32e30250392 100644 --- a/src/coreComponents/functions/FunctionManager.cpp +++ b/src/coreComponents/functions/FunctionManager.cpp @@ -18,7 +18,9 @@ */ #include "FunctionManager.hpp" -#include "PythonFunction.hpp" +#if defined(GEOS_USE_PYGEOSX) + #include "python/PythonFunction.hpp" +#endif namespace geos { @@ -56,6 +58,7 @@ Group * FunctionManager::createChild( string const & functionCatalogKey, { GEOS_LOG_RANK_0( GEOS_FMT( "{}: adding {} {}", getName(), functionCatalogKey, functionName ) ); +#if defined(GEOS_USE_PYGEOSX) if( functionCatalogKey == PythonFunction< __uint128_t >::catalogName() ) { // Create PythonFunction instance @@ -63,6 +66,7 @@ Group * FunctionManager::createChild( string const & functionCatalogKey, return &this->registerGroup< PythonFunction< __uint128_t > >( functionName, std::move( function )); } else +#endif { // Create FunctionBase-derived instance std::unique_ptr< FunctionBase > function = FunctionBase::CatalogInterface::factory( functionCatalogKey, getDataContext(), functionName, this ); @@ -70,7 +74,6 @@ Group * FunctionManager::createChild( string const & functionCatalogKey, } } - void FunctionManager::expandObjectCatalogs() { // During schema generation, register one of each type derived from FunctionBase here @@ -78,9 +81,11 @@ void FunctionManager::expandObjectCatalogs() { createChild( catalogIter.first, catalogIter.first ); } - + +#if defined(GEOS_USE_PYGEOSX) // Register an example of PythonFunction createChild( "PythonFunction", "PythonFunction" ); +#endif } } // end of namespace geos diff --git a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp b/src/coreComponents/functions/python/MultilinearInterpolatorAdaptiveKernels.hpp similarity index 99% rename from src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp rename to src/coreComponents/functions/python/MultilinearInterpolatorAdaptiveKernels.hpp index f9a8322af0d..11745c3488e 100644 --- a/src/coreComponents/functions/MultilinearInterpolatorAdaptiveKernels.hpp +++ b/src/coreComponents/functions/python/MultilinearInterpolatorAdaptiveKernels.hpp @@ -20,7 +20,7 @@ #ifndef GEOS_FUNCTIONS_MULTILINEARINTERPOLATORADAPTIVEKERNELS_HPP_ #define GEOS_FUNCTIONS_MULTILINEARINTERPOLATORADAPTIVEKERNELS_HPP_ -#include "MultilinearInterpolatorBaseKernels.hpp" +#include "functions/MultilinearInterpolatorBaseKernels.hpp" namespace geos { diff --git a/src/coreComponents/functions/python/PyPythonFunction.cpp b/src/coreComponents/functions/python/PyPythonFunction.cpp index d5c45155bfc..ffcbc1a56bb 100644 --- a/src/coreComponents/functions/python/PyPythonFunction.cpp +++ b/src/coreComponents/functions/python/PyPythonFunction.cpp @@ -19,7 +19,7 @@ // Source includes #include "LvArray/src/python/pythonHelpers.hpp" -#include "functions/PythonFunction.hpp" +#include "PythonFunction.hpp" #include "PyPythonFunctionType.hpp" #include "dataRepository/python/PyGroupType.hpp" diff --git a/src/coreComponents/functions/PythonFunction.hpp b/src/coreComponents/functions/python/PythonFunction.hpp similarity index 98% rename from src/coreComponents/functions/PythonFunction.hpp rename to src/coreComponents/functions/python/PythonFunction.hpp index aeda84e640b..d32a1c52cee 100644 --- a/src/coreComponents/functions/PythonFunction.hpp +++ b/src/coreComponents/functions/python/PythonFunction.hpp @@ -24,10 +24,7 @@ #include "common/DataTypes.hpp" #include "dataRepository/Group.hpp" #include "LvArray/src/python/PyFunc.hpp" - -#if defined(GEOS_USE_PYGEOSX) - #include "python/PyPythonFunctionType.hpp" -#endif +#include "PyPythonFunctionType.hpp" namespace std { @@ -282,8 +279,6 @@ class PythonFunction : public dataRepository::Group * @return a reference to an array of table axes hypercube index multiplicators */ arrayView1d< __uint128_t const > getAxisHypercubeMults() const { return m_axisHypercubeMults.toViewConst(); } - -#if defined(GEOS_USE_PYGEOSX) /** * @brief Return PySolver type. * @return Return PySolver type. @@ -292,7 +287,6 @@ class PythonFunction : public dataRepository::Group { return python::getPyPythonFunctionType(); } -#endif private: /// Array [numDims] of axis minimum values array1d< real64 > m_axisMinimums; diff --git a/src/coreComponents/functions/unitTests/testFunctions.cpp b/src/coreComponents/functions/unitTests/testFunctions.cpp index 1a46ef02f80..fbce32c39fc 100644 --- a/src/coreComponents/functions/unitTests/testFunctions.cpp +++ b/src/coreComponents/functions/unitTests/testFunctions.cpp @@ -13,20 +13,23 @@ * ------------------------------------------------------------------------------------------------------------ */ -#include #include "codingUtilities/UnitTestUtilities.hpp" #include "gtest/gtest.h" #include "mainInterface/initialization.hpp" #include "functions/FunctionManager.hpp" #include "functions/FunctionBase.hpp" #include "functions/TableFunction.hpp" -#include "functions/PythonFunction.hpp" #include "functions/MultivariableTableFunction.hpp" #include "functions/MultilinearInterpolatorStaticKernels.hpp" -#include "functions/MultilinearInterpolatorAdaptiveKernels.hpp" #include "common/logger/Logger.hpp" //#include "mainInterface/GeosxState.hpp" +#if defined(GEOS_USE_PYGEOSX) + #include + #include "functions/python/PythonFunction.hpp" + #include "functions/python/MultilinearInterpolatorAdaptiveKernels.hpp" +#endif + #ifdef GEOS_USE_MATHPRESSO #include "functions/SymbolicFunction.hpp" #endif From afca3238f31078751a26c37ea2f63306cc9b052b Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Tue, 29 Apr 2025 00:04:43 +0200 Subject: [PATCH 39/42] Uncrustify check --- src/coreComponents/constitutive/fluid/OBLFluid.cpp | 8 ++++---- .../constitutive/fluid/OBLFluidKernels.hpp | 2 +- src/coreComponents/functions/FunctionManager.cpp | 2 +- .../fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp | 10 +++++----- 4 files changed, 11 insertions(+), 11 deletions(-) diff --git a/src/coreComponents/constitutive/fluid/OBLFluid.cpp b/src/coreComponents/constitutive/fluid/OBLFluid.cpp index 5ae66c30ab5..4b7dc754c75 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluid.cpp +++ b/src/coreComponents/constitutive/fluid/OBLFluid.cpp @@ -90,11 +90,11 @@ void OBLFluid::postInputInitialization() ConstitutiveBase::postInputInitialization(); // set interpolator mode - GEOS_THROW_IF( m_interpolatorModeString.empty(), - GEOS_FMT( "{}: Interpolator mode string is empty", - getFullName() ), + GEOS_THROW_IF( m_interpolatorModeString.empty(), + GEOS_FMT( "{}: Interpolator mode string is empty", + getFullName() ), InputError ); - m_interpolatorMode = EnumStrings::fromString( m_interpolatorModeString ); + m_interpolatorMode = EnumStrings< OBLInterpolatorMode >::fromString( m_interpolatorModeString ); // currently only multilinear interpolation is supported m_interpolatorType = OBLInterpolatorType::Multilinear; diff --git a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp index 918bc87179f..71c29156132 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp +++ b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp @@ -53,7 +53,7 @@ constexpr integer COMPUTE_NUM_OPS ( integer const NP, integer const NC, bool ENE DOF /*kinetic rate*/ + 2 * NP /*gravity and capillarity*/ + 1 /*rock porosity*/ + - NP /*enthalpies*/ + + NP /*enthalpies*/ + 2 /*temperature and pressure*/; } diff --git a/src/coreComponents/functions/FunctionManager.cpp b/src/coreComponents/functions/FunctionManager.cpp index 32e30250392..f68c0147d52 100644 --- a/src/coreComponents/functions/FunctionManager.cpp +++ b/src/coreComponents/functions/FunctionManager.cpp @@ -81,7 +81,7 @@ void FunctionManager::expandObjectCatalogs() { createChild( catalogIter.first, catalogIter.first ); } - + #if defined(GEOS_USE_PYGEOSX) // Register an example of PythonFunction createChild( "PythonFunction", "PythonFunction" ); diff --git a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp index 585b8fcc032..40852af7e5f 100644 --- a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp +++ b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp @@ -59,7 +59,7 @@ ReactiveCompositionalMultiphaseOBL::ReactiveCompositionalMultiphaseOBL( const st setInputFlag( InputFlags::REQUIRED ). setDescription( "Number of components" ); - this->registerWrapper( viewKeyStruct::numSolidComponentsString(), &m_numSolidComponents ). + this->registerWrapper( viewKeyStruct::numSolidComponentsString(), &m_numSolidComponents ). setApplyDefaultValue( 0 ). setInputFlag( InputFlags::OPTIONAL ). setDescription( "Number of solid components" ); @@ -175,10 +175,10 @@ void ReactiveCompositionalMultiphaseOBL::postInputInitialization() getWrapperDataContext( viewKeyStruct::numSolidComponentsString() ), m_numSolidComponents, m_numComponents ), InputError ); GEOS_THROW_IF_LT_MSG( m_numSolidComponents, 0, - GEOS_FMT( "{}: The number of solid component is set to {}, while it must non-negative", - getWrapperDataContext( viewKeyStruct::numSolidComponentsString() ), m_numSolidComponents ), - InputError ); - + GEOS_FMT( "{}: The number of solid component is set to {}, while it must non-negative", + getWrapperDataContext( viewKeyStruct::numSolidComponentsString() ), m_numSolidComponents ), + InputError ); + GEOS_THROW_IF_GT_MSG( m_maxCompFracChange, 1.0, GEOS_FMT( "{}: The maximum absolute change in component fraction is set to {}, while it must not be greater than 1.0", getWrapperDataContext( viewKeyStruct::maxCompFracChangeString() ), m_maxCompFracChange ), From de5e78a52f7178409ca412d5785ee836104165d9 Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Fri, 12 Sep 2025 15:20:35 +0200 Subject: [PATCH 40/42] Fix includes --- src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp | 2 ++ .../functions/python/MultilinearInterpolatorAdaptiveKernels.hpp | 1 + 2 files changed, 3 insertions(+) diff --git a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp index 71c29156132..62ee9cb4bac 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp +++ b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp @@ -19,6 +19,8 @@ #ifndef GEOS_CONSTITUTIVE_FLUID_OBLFLUIDKERNELS_HPP_ #define GEOS_CONSTITUTIVE_FLUID_OBLFLUIDKERNELS_HPP_ +#include "mesh/ObjectManagerBase.hpp" +#include "constitutive/fluid/OBLFluid.hpp" #include "functions/MultilinearInterpolatorStaticKernels.hpp" #if defined(GEOS_USE_PYGEOSX) #include "functions/python/MultilinearInterpolatorAdaptiveKernels.hpp" diff --git a/src/coreComponents/functions/python/MultilinearInterpolatorAdaptiveKernels.hpp b/src/coreComponents/functions/python/MultilinearInterpolatorAdaptiveKernels.hpp index 11745c3488e..1f559965f14 100644 --- a/src/coreComponents/functions/python/MultilinearInterpolatorAdaptiveKernels.hpp +++ b/src/coreComponents/functions/python/MultilinearInterpolatorAdaptiveKernels.hpp @@ -21,6 +21,7 @@ #define GEOS_FUNCTIONS_MULTILINEARINTERPOLATORADAPTIVEKERNELS_HPP_ #include "functions/MultilinearInterpolatorBaseKernels.hpp" +#include "functions/python/PythonFunction.hpp" namespace geos { From 6076912048061212fc4c1f5c53b0692fa55a3f2b Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Fri, 12 Sep 2025 16:18:08 +0200 Subject: [PATCH 41/42] Switch to True-IMPES reduction and Galerkin coarse grid method --- .../mgrStrategies/ReactiveCompositionalMultiphaseOBL.hpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/coreComponents/linearAlgebra/interfaces/hypre/mgrStrategies/ReactiveCompositionalMultiphaseOBL.hpp b/src/coreComponents/linearAlgebra/interfaces/hypre/mgrStrategies/ReactiveCompositionalMultiphaseOBL.hpp index ee2561ad491..77ace7566f9 100644 --- a/src/coreComponents/linearAlgebra/interfaces/hypre/mgrStrategies/ReactiveCompositionalMultiphaseOBL.hpp +++ b/src/coreComponents/linearAlgebra/interfaces/hypre/mgrStrategies/ReactiveCompositionalMultiphaseOBL.hpp @@ -68,8 +68,8 @@ class ReactiveCompositionalMultiphaseOBL : public MGRStrategyBase< 1 > m_levelFRelaxType[0] = MGRFRelaxationType::none; m_levelInterpType[0] = MGRInterpolationType::injection; - m_levelRestrictType[0] = MGRRestrictionType::injection; - m_levelCoarseGridMethod[0] = MGRCoarseGridMethod::cprLikeBlockDiag; + m_levelRestrictType[0] = MGRRestrictionType::blockColLumped; + m_levelCoarseGridMethod[0] = MGRCoarseGridMethod::galerkin; m_levelGlobalSmootherType[0] = MGRGlobalSmootherType::ilu0; m_levelGlobalSmootherIters[0] = 1; } From 0ae76ee7c89b173447fff553d8a127c1bf03b98b Mon Sep 17 00:00:00 2001 From: Aleks Novikov Date: Fri, 21 Nov 2025 15:29:49 +0100 Subject: [PATCH 42/42] Update OBL operators, use MULT_OP instead of hardcoded power law for perm-poro relationship --- .../constitutive/fluid/OBLFluidKernels.hpp | 4 +- .../ReactiveCompositionalMultiphaseOBL.cpp | 8 +- .../ReactiveCompositionalMultiphaseOBL.hpp | 6 +- ...ctiveCompositionalMultiphaseOBLKernels.hpp | 75 ++++++++++++------- src/coreComponents/schema/schema.xsd | 4 +- 5 files changed, 58 insertions(+), 39 deletions(-) diff --git a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp index 62ee9cb4bac..ea57a37e1c2 100644 --- a/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp +++ b/src/coreComponents/constitutive/fluid/OBLFluidKernels.hpp @@ -54,7 +54,9 @@ constexpr integer COMPUTE_NUM_OPS ( integer const NP, integer const NC, bool ENE DOF * NP /*gradient*/ + DOF /*kinetic rate*/ + 2 * NP /*gravity and capillarity*/ + - 1 /*rock porosity*/ + + 1 /*multiplier*/ + + NP /*phase mobility*/ + + NP /*saturation*/ + NP /*enthalpies*/ + 2 /*temperature and pressure*/; } diff --git a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp index 715c2da387a..15db3d1bef9 100644 --- a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp +++ b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.cpp @@ -77,10 +77,10 @@ ReactiveCompositionalMultiphaseOBL::ReactiveCompositionalMultiphaseOBL( const st setInputFlag( InputFlags::OPTIONAL ). setDescription( "Maximum (absolute) change in a component fraction between two Newton iterations" ); - this->registerWrapper( viewKeyStruct::transMultExpString(), &m_transMultExp ). - setApplyDefaultValue( 1.0 ). + this->registerWrapper( viewKeyStruct::enablePermPoroString(), &m_enablePermPoro ). + setApplyDefaultValue( 0 ). setInputFlag( InputFlags::OPTIONAL ). - setDescription( "Exponent of dynamic transmissibility multiplier" ); + setDescription( "Flag indicating whether permeability-porosity dependence is enabled" ); this->registerWrapper( viewKeyStruct::allowLocalOBLChoppingString(), &m_allowOBLChopping ). setApplyDefaultValue( 1.0 ). @@ -691,7 +691,7 @@ void ReactiveCompositionalMultiphaseOBL::assembleFluxTerms( real64 const dt, createAndLaunch< parallelDevicePolicy<> >( m_numPhases, m_numComponents, m_enableEnergyBalance, - m_transMultExp, + m_enablePermPoro, dofManager.rankOffset(), elemDofKey, getName(), diff --git a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.hpp b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.hpp index 0dc9b53c9aa..4e1dcf159c7 100644 --- a/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.hpp +++ b/src/coreComponents/physicsSolvers/fluidFlow/ReactiveCompositionalMultiphaseOBL.hpp @@ -249,7 +249,7 @@ class ReactiveCompositionalMultiphaseOBL : public FlowSolverBase static constexpr char const * phaseNamesString() { return "phaseNames"; } - static constexpr char const * transMultExpString() { return "transMultExp"; } + static constexpr char const * enablePermPoroString() { return "enablePermPoro"; } static constexpr char const * maxCompFracChangeString() { return "maxCompFractionChange"; } @@ -343,8 +343,8 @@ class ReactiveCompositionalMultiphaseOBL : public FlowSolverBase /// maximum (absolute) change in a component fraction between two Newton iterations real64 m_maxCompFracChange; - /// exponent of dynamic transmissibility multiplier - real64 m_transMultExp; + /// flag indicating whether permeability-porosity dependence is enabled + integer m_enablePermPoro; /// minimum value of the scaling factor obtained by enforcing maxCompFracChange real64 m_minScalingFactor; diff --git a/src/coreComponents/physicsSolvers/fluidFlow/kernels/compositional/ReactiveCompositionalMultiphaseOBLKernels.hpp b/src/coreComponents/physicsSolvers/fluidFlow/kernels/compositional/ReactiveCompositionalMultiphaseOBLKernels.hpp index bc97492e978..db75a035c93 100644 --- a/src/coreComponents/physicsSolvers/fluidFlow/kernels/compositional/ReactiveCompositionalMultiphaseOBLKernels.hpp +++ b/src/coreComponents/physicsSolvers/fluidFlow/kernels/compositional/ReactiveCompositionalMultiphaseOBLKernels.hpp @@ -78,7 +78,7 @@ class ElementBasedAssemblyKernel // kinetic reaction static constexpr integer KIN_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases; // temperature - static constexpr integer TEMP_OP = KIN_OP + numDofs + 2 * numPhases + 1 + numPhases; + static constexpr integer TEMP_OP = numOps - 2; static constexpr real64 secondsToDaysMult = 1.0 / (60 * 60 * 24); static constexpr real64 pascalToBarMult = 1.0 / 1e5; @@ -416,7 +416,7 @@ class FluxComputeKernelBase * @param[in] compFlowAccessors accessors for data associated with compositional flow * @param[in] permeabilityAccessors accessors for data associated with permeability * @param[in] dt time step size - * @param[in] transMultExp exponent of transmissibility multiplier + * @param[in] enablePermPoro flag indicating whether permeability-porosity dependence is enabled * @param[inout] localMatrix the local CRS matrix * @param[inout] localRhs the local right-hand side vector */ @@ -425,12 +425,12 @@ class FluxComputeKernelBase CompFlowAccessors const & compFlowAccessors, PermeabilityAccessors const & permeabilityAccessors, real64 const & dt, - real64 const & transMultExp, + integer const & enablePermPoro, CRSMatrixView< real64, globalIndex const > const & localMatrix, arrayView1d< real64 > const & localRhs ) : m_rankOffset( rankOffset ), m_dt( dt * secondsToDaysMult ), - m_transMultExp ( transMultExp ), + m_enablePermPoro ( enablePermPoro ), m_dofNumber( dofNumberAccessor.toNestedViewConst() ), m_permeability( permeabilityAccessors.get( fields::permeability::permeability {} ) ), m_dPerm_dPres( permeabilityAccessors.get( fields::permeability::dPerm_dPressure {} ) ), @@ -453,8 +453,8 @@ class FluxComputeKernelBase /// Time step size real64 const m_dt; - /// trans multiplier exponent - real64 m_transMultExp; + /// flag indicating whether permeability-porosity dependence is enabled + integer m_enablePermPoro; /// Views on dof numbers ElementViewConst< arrayView1d< globalIndex const > > const m_dofNumber; @@ -527,9 +527,11 @@ class FluxComputeKernel : public FluxComputeKernelBase // capillary pressure static constexpr integer PC_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases + numDofs + numPhases; // porosity - static constexpr integer PORO_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases + numDofs + 2 * numPhases; + static constexpr integer MULT_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases + numDofs + 2 * numPhases; + // mobility + static constexpr integer LAMBDA_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases + numDofs + 2 * numPhases + 1; // temperature - static constexpr integer TEMP_OP = numDofs + numDofs * numPhases + numPhases + numDofs * numPhases + numDofs + 3 * numPhases + 1; + static constexpr integer TEMP_OP = numDofs - 2; /// Maximum number of elements at the face static constexpr localIndex maxNumElems = STENCILWRAPPER::maxNumPointsInFlux; @@ -548,7 +550,7 @@ class FluxComputeKernel : public FluxComputeKernelBase * @param[in] compFlowAccessors accessors for data associated with compositional flow * @param[in] permeabilityAccessors accessors for data associated with permeability * @param[in] dt time step size - * @param[in] transMultExp exponent of transmissibility multiplier + * @param[in] enablePermPoro flag indicating whether permeability-porosity dependence is enabled * @param[inout] localMatrix the local CRS matrix * @param[inout] localRhs the local right-hand side vector */ @@ -558,7 +560,7 @@ class FluxComputeKernel : public FluxComputeKernelBase CompFlowAccessors const & compFlowAccessors, PermeabilityAccessors const & permeabilityAccessors, real64 const & dt, - real64 const & transMultExp, + integer const & enablePermPoro, CRSMatrixView< real64, globalIndex const > const & localMatrix, arrayView1d< real64 > const & localRhs ) : FluxComputeKernelBase( rankOffset, @@ -566,7 +568,7 @@ class FluxComputeKernel : public FluxComputeKernelBase compFlowAccessors, permeabilityAccessors, dt, - transMultExp, + enablePermPoro, localMatrix, localRhs ), m_stencilWrapper( stencilWrapper ), @@ -655,7 +657,7 @@ class FluxComputeKernel : public FluxComputeKernelBase // first, compute the transmissibilities at this face // though weights are recomputed every time, the perm derivative is not used: - // perm/poro changes are treated differently in OBL: via m_transMultExp and PORO operator + // perm/poro changes are treated differently in OBL: via m_enablePermPoro and MULT operator // in case mesh geometry/configuration is not changing during simulation, weights can be computed as a preprocessing step m_stencilWrapper.computeWeights( iconn, @@ -694,16 +696,30 @@ class FluxComputeKernel : public FluxComputeKernelBase real64 transMult = 1; - real64 transMultD = 0; + real64 transMultDerI[numDofs]; + real64 transMultDerJ[numDofs]; + real64 mult_i, mult_j; real64 phasePresenceMult = 1.0; - if( m_transMultExp > 0 ) + if( m_enablePermPoro ) { // Calculate transmissibility multiplier: - - // Take average interface porosity: - real64 const poroAverage = (OBLValsI[PORO_OP] + OBLValsJ[PORO_OP]) * 0.5; - transMultD = m_transMultExp * pow( poroAverage, m_transMultExp - 1 ) * 0.5; - transMult = pow( poroAverage, m_transMultExp ); + mult_i = OBLValsI[MULT_OP]; + mult_j = OBLValsJ[MULT_OP]; + transMult = 2 * mult_i * mult_j / (mult_i + mult_j); + // Calculate derivatives of transmissibility multiplier + for( integer v = 0; v < numDofs; ++v ) + { + transMultDerI[v] = mult_j * transMult / (mult_i + mult_j) * OBLDersI[MULT_OP][v]; + transMultDerJ[v] = mult_i * transMult / (mult_i + mult_j) * OBLDersJ[MULT_OP][v]; + } + } + else + { + for( integer v = 0; v < numDofs; ++v ) + { + transMultDerI[v] = 0; + transMultDerJ[v] = 0; + } } @@ -732,8 +748,8 @@ class FluxComputeKernel : public FluxComputeKernelBase real64 gravPcDerJ[numDofs]; for( integer v = 0; v < numDofs; ++v ) { - gravPcDerI[v] = -(OBLDersI[GRAV_OP + p][v]) * gravCoef / 2 - OBLDersI[PC_OP + p][v]; - gravPcDerJ[v] = -(OBLDersJ[GRAV_OP + p][v]) * gravCoef / 2 + OBLDersJ[PC_OP + p][v]; + gravPcDerI[v] = (OBLDersI[GRAV_OP + p][v]) * gravCoef / 2 + OBLDersI[PC_OP + p][v]; + gravPcDerJ[v] = (OBLDersJ[GRAV_OP + p][v]) * gravCoef / 2 - OBLDersJ[PC_OP + p][v]; } real64 phaseGammaPDiff = transMult * trans * m_dt * phasePDiff; @@ -745,15 +761,16 @@ class FluxComputeKernel : public FluxComputeKernelBase // mass and energy outflow with effect of gravity and capillarity for( integer c = 0; c < numDofs; ++c ) { - real64 compFlux = transMult * trans * m_dt * OBLValsUp[FLUX_OP + p * numDofs + c]; + real64 compFlux = transMult * trans * m_dt * OBLValsUp[LAMBDA_OP + p] * OBLValsUp[FLUX_OP + p * numDofs + c]; + real64 multDer = phasePDiff * trans * m_dt * OBLValsUp[LAMBDA_OP + p] * OBLValsUp[FLUX_OP + p * numDofs + c]; stack.localFlux[c] -= phasePDiff * compFlux; // flux operators only for( integer v = 0; v < numDofs; ++v ) { - stack.localFluxJacobian[c][v + upOffset] -= (phaseGammaPDiff * OBLDersUp[FLUX_OP + p * numDofs + c][v] + - trans * m_dt * phasePDiff * transMultD * OBLDersUp[PORO_OP][v] * OBLValsUp[FLUX_OP + p * numDofs + c]); - stack.localFluxJacobian[c][v] += compFlux * gravPcDerI[v]; - stack.localFluxJacobian[c][numDofs + v] += compFlux * gravPcDerJ[v]; + stack.localFluxJacobian[c][v + upOffset] -= phaseGammaPDiff * OBLValsUp[LAMBDA_OP + p] * OBLDersUp[FLUX_OP + p * numDofs + c][v] + + phaseGammaPDiff * OBLDersUp[LAMBDA_OP + p][v] * OBLValsUp[FLUX_OP + p * numDofs + c]; + stack.localFluxJacobian[c][v] -= compFlux * gravPcDerI[v] + multDer * transMultDerI[v]; + stack.localFluxJacobian[c][numDofs + v] -= compFlux * gravPcDerJ[v] + multDer * transMultDerJ[v]; // contribution from pressure derivative related to pDiff in phasePDiff * compFlux term if( v == 0 ) @@ -928,7 +945,7 @@ class FluxComputeKernelFactory * @param[in] numPhases the number of fluid phases * @param[in] numComps the number of fluid components * @param[in] enableEnergyBalance flag if energy balance equation is assembled - * @param[in] transMultExp the number of fluid phases + * @param[in] enablePermPoro flag indicating whether permeability-porosity dependence is enabled * @param[in] rankOffset the offset of my MPI rank * @param[in] dofKey string to get the element degrees of freedom numbers * @param[in] solverName name of the solver (to name accessors) @@ -943,7 +960,7 @@ class FluxComputeKernelFactory createAndLaunch( integer const numPhases, integer const numComps, bool const enableEnergyBalance, - real64 const & transMultExp, + integer const & enablePermPoro, globalIndex const rankOffset, string const & dofKey, string const & solverName, @@ -968,7 +985,7 @@ class FluxComputeKernelFactory typename KERNEL_TYPE::PermeabilityAccessors permeabilityAccessors( elemManager, solverName ); KERNEL_TYPE kernel( rankOffset, stencilWrapper, dofNumberAccessor, compFlowAccessors, permeabilityAccessors, - dt, transMultExp, localMatrix, localRhs ); + dt, enablePermPoro, localMatrix, localRhs ); KERNEL_TYPE::template launch< POLICY >( stencilWrapper.size(), kernel ); } ); } diff --git a/src/coreComponents/schema/schema.xsd b/src/coreComponents/schema/schema.xsd index 1f845342039..9d97544bbb4 100644 --- a/src/coreComponents/schema/schema.xsd +++ b/src/coreComponents/schema/schema.xsd @@ -4363,6 +4363,8 @@ When set to 2 output convergence information to a csv--> + + @@ -4397,8 +4399,6 @@ Information output from lower logLevels is added with the desired log level - -