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"test_3_sld.dat") - - -def make_orso_project(): - """Set up a project with all the ORSO validation data included.""" - orso_project = RAT.Project(absorption=True) - - orso_project.parameters.set_fields("Substrate Roughness", min=0.0) - orso_project.background_parameters.set_fields(0, min=0.0, value=0.0) - orso_project.resolution_parameters.set_fields(0, min=0.0, value=0.0) - orso_project.scalefactors.set_fields(0, max=1.0, value=1.0) - - orso_project.bulk_in.extend( - [ - RAT.models.Parameter(name="Bulk In 0", value=2.07e-6), - RAT.models.Parameter(name="Bulk In 1", value=0.0), - RAT.models.Parameter(name="Bulk In 2", value=0.0), - RAT.models.Parameter(name="Bulk In 3", value=0.0), - RAT.models.Parameter(name="Bulk In 6", value=2.07e-6), - RAT.models.Parameter(name="Bulk In 7", value=0.0), - ] - ) - - orso_project.bulk_out.extend( - [ - RAT.models.Parameter(name="Bulk Out 0", value=6.0e-6), - RAT.models.Parameter(name="Bulk Out 1", value=2.0704e-6), - RAT.models.Parameter(name="Bulk Out 2", value=6.36e-6), - RAT.models.Parameter(name="Bulk Out 3", value=6.36e-6), - RAT.models.Parameter(name="Bulk Out 6", value=6.36e-6), - RAT.models.Parameter(name="Bulk Out 7", value=6.36e-6), - ] - ) - - orso_project.data.extend( - [ - RAT.models.Data(name="Data 0", data=np.loadtxt(DATA_PATH / "test_0.dat")), - RAT.models.Data(name="Data 1", data=np.loadtxt(DATA_PATH / "test_1.dat")), - RAT.models.Data(name="Data 2", data=np.loadtxt(DATA_PATH / "test_2.dat")), - RAT.models.Data(name="Data 3", data=np.loadtxt(DATA_PATH / "test_3.dat")), - RAT.models.Data(name="Data 6", data=np.loadtxt(DATA_PATH / "test_6.dat")), - RAT.models.Data(name="Data 7", data=np.loadtxt(DATA_PATH / "test_7.dat")), - ] - ) - - orso_project.contrasts.append( - name="ORSO Contrast", - background="Background 1", - background_action=BackgroundActions.Add, - scalefactor="Scalefactor 1", - resolution="Resolution 1", - resample=False, - ) - - # Now set up parameters and layers for each test - - # Test 0 - orso_project.parameters.append(name="Test 0 Layer 1 Thickness", value=100.0) - orso_project.parameters.append(name="Test 0 Layer 1 SLD real", value=3.45e-6) - orso_project.parameters.append(name="Test 0 Layer 1 SLD imaginary", value=1.0e-7) - orso_project.parameters.append(name="Test 0 Layer 1 Roughness", value=3.0) - - orso_project.layers.append( - name="Test 0 Layer 1", - thickness="Test 0 Layer 1 Thickness", - SLD_real="Test 0 Layer 1 SLD real", - SLD_imaginary="Test 0 Layer 1 SLD imaginary", - roughness="Test 0 Layer 1 Roughness", - ) - - orso_project.parameters.append(name="Test 0 Layer 2 Thickness", value=200.0) - orso_project.parameters.append(name="Test 0 Layer 2 SLD real", value=5.0e-6) - orso_project.parameters.append(name="Test 0 Layer 2 SLD imaginary", value=1.0e-8) - orso_project.parameters.append(name="Test 0 Layer 2 Roughness", value=1.0) - - orso_project.layers.append( - name="Test 0 Layer 2", - thickness="Test 0 Layer 2 Thickness", - SLD_real="Test 0 Layer 2 SLD real", - SLD_imaginary="Test 0 Layer 2 SLD imaginary", - roughness="Test 0 Layer 2 Roughness", - ) - - # Test 1 - orso_project.parameters.append(name="Test 1 Layer 1 Thickness", value=30.0) - orso_project.parameters.append(name="Test 1 Layer 1 SLD real", value=-1.9493e-6) - orso_project.parameters.append(name="Test 1 Layer 1 SLD imaginary", value=0.0) - orso_project.parameters.append(name="Test 1 Layer 1 Roughness", value=0.0) - - orso_project.layers.append( - name="Test 1 Layer 1", - thickness="Test 1 Layer 1 Thickness", - SLD_real="Test 1 Layer 1 SLD real", - SLD_imaginary="Test 1 Layer 1 SLD imaginary", - roughness="Test 1 Layer 1 Roughness", - ) - - orso_project.parameters.append(name="Test 1 Layer 2 Thickness", value=70.0) - orso_project.parameters.append(name="Test 1 Layer 2 SLD real", value=9.4245e-6) - orso_project.parameters.append(name="Test 1 Layer 2 SLD imaginary", value=0.0) - orso_project.parameters.append(name="Test 1 Layer 2 Roughness", value=0.0) - - orso_project.layers.append( - name="Test 1 Layer 2", - thickness="Test 1 Layer 2 Thickness", - SLD_real="Test 1 Layer 2 SLD real", - SLD_imaginary="Test 1 Layer 2 SLD imaginary", - roughness="Test 1 Layer 2 Roughness", - ) - - # Test 2 - orso_project.parameters.append(name="Test 2 Layer 1 Thickness", value=0.0) - orso_project.parameters.append(name="Test 2 Layer 1 SLD real", value=0.0) - orso_project.parameters.append(name="Test 2 Layer 1 SLD imaginary", value=0.0) - orso_project.parameters.append(name="Test 2 Layer 1 Roughness", value=0.0) - - orso_project.layers.append( - name="Test 2 Layer 1", - thickness="Test 2 Layer 1 Thickness", - SLD_real="Test 2 Layer 1 SLD real", - SLD_imaginary="Test 2 Layer 1 SLD imaginary", - roughness="Test 2 Layer 1 Roughness", - ) - - # Test 3 - orso_project.parameters.append(name="Test 3 Thickness", value=0.025) - orso_project.parameters.append(name="Test 3 SLD imaginary", value=0.0) - orso_project.parameters.append(name="Test 3 Roughness", value=0.0) - - for i, sld in enumerate(sld_values): - orso_project.parameters.append(name=f"Test 3 Layer {i} SLD real", value=sld) - orso_project.layers.append( - name=f"Test 3 Layer {i}", - thickness="Test 3 Thickness", - SLD_real=f"Test 3 Layer {i} SLD real", - SLD_imaginary="Test 3 SLD imaginary", - roughness="Test 3 Roughness", - ) - - # Test 6 - orso_project.parameters.append(name="Test 6 Layer 1 Thickness", value=1200.0) - orso_project.parameters.append(name="Test 6 Layer 1 SLD real", value=4.66e-6) - orso_project.parameters.append(name="Test 6 Layer 1 SLD imaginary", value=1.6e-8) - orso_project.parameters.append(name="Test 6 Layer 1 Roughness", value=10.0) - - orso_project.layers.append( - name="Test 6 Layer 1", - thickness="Test 6 Layer 1 Thickness", - SLD_real="Test 6 Layer 1 SLD real", - SLD_imaginary="Test 6 Layer 1 SLD imaginary", - roughness="Test 6 Layer 1 Roughness", - ) - - # Test 7 - orso_project.parameters.append(name="Test 7 Layer 1 Thickness", value=1200.0) - orso_project.parameters.append(name="Test 7 Layer 1 SLD real", value=4.66e-6) - orso_project.parameters.append(name="Test 7 Layer 1 SLD imaginary", value=1.6e-8) - orso_project.parameters.append(name="Test 7 Layer 1 Roughness", value=10.0) - - orso_project.layers.append( - name="Test 7 Layer 1", - thickness="Test 7 Layer 1 Thickness", - SLD_real="Test 7 Layer 1 SLD real", - SLD_imaginary="Test 7 Layer 1 SLD imaginary", - roughness="Test 7 Layer 1 Roughness", - ) - - return orso_project - - -if __name__ == "__main__": - orso_project = make_orso_project() - orso_project.save(pathlib.Path(__file__).parents[0] / "orso_validation.json") diff --git a/tests/test_data/orso_validation.json b/tests/test_data/orso_validation.json deleted file mode 100644 index 2e8f0d9f..00000000 --- a/tests/test_data/orso_validation.json +++ /dev/null @@ -1 +0,0 @@ -{"name": "", "calculation": "normal", "model": "standard layers", "geometry": "air/substrate", "absorption": true, "parameters": [{"name": "Substrate Roughness", "min": 0.0, "value": 3.0, "max": 5.0, "fit": true, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 0 Layer 1 Thickness", "min": 100.0, "value": 100.0, "max": 100.0, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 0 Layer 1 SLD real", "min": 3.45e-06, "value": 3.45e-06, "max": 3.45e-06, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 0 Layer 1 SLD imaginary", "min": 1e-07, "value": 1e-07, "max": 1e-07, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 0 Layer 1 Roughness", "min": 3.0, "value": 3.0, "max": 3.0, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 0 Layer 2 Thickness", "min": 200.0, "value": 200.0, "max": 200.0, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 0 Layer 2 SLD real", "min": 5e-06, "value": 5e-06, "max": 5e-06, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 0 Layer 2 SLD imaginary", "min": 1e-08, "value": 1e-08, "max": 1e-08, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 0 Layer 2 Roughness", "min": 1.0, "value": 1.0, "max": 1.0, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 1 Layer 1 Thickness", "min": 30.0, "value": 30.0, "max": 30.0, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 1 Layer 1 SLD real", "min": -1.9493e-06, "value": -1.9493e-06, "max": -1.9493e-06, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 1 Layer 1 SLD imaginary", "min": 0.0, "value": 0.0, "max": 0.0, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 1 Layer 1 Roughness", "min": 0.0, "value": 0.0, "max": 0.0, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 1 Layer 2 Thickness", "min": 70.0, "value": 70.0, "max": 70.0, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 1 Layer 2 SLD real", "min": 9.4245e-06, "value": 9.4245e-06, "max": 9.4245e-06, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 1 Layer 2 SLD imaginary", "min": 0.0, "value": 0.0, "max": 0.0, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 1 Layer 2 Roughness", "min": 0.0, "value": 0.0, "max": 0.0, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 2 Layer 1 Thickness", "min": 0.0, "value": 0.0, "max": 0.0, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 2 Layer 1 SLD real", "min": 0.0, "value": 0.0, "max": 0.0, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 2 Layer 1 SLD imaginary", "min": 0.0, "value": 0.0, "max": 0.0, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 2 Layer 1 Roughness", "min": 0.0, "value": 0.0, "max": 0.0, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 3 Thickness", "min": 0.025, "value": 0.025, "max": 0.025, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 3 SLD imaginary", "min": 0.0, "value": 0.0, "max": 0.0, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 3 Roughness", "min": 0.0, "value": 0.0, "max": 0.0, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 3 Layer 0 SLD real", "min": 3.530509218307998e-22, "value": 3.530509218307998e-22, "max": 3.530509218307998e-22, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 3 Layer 1 SLD real", "min": 3.530509218307998e-22, "value": 3.530509218307998e-22, "max": 3.530509218307998e-22, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 3 Layer 2 SLD real", "min": 3.530509218307998e-22, "value": 3.530509218307998e-22, "max": 3.530509218307998e-22, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 3 Layer 3 SLD real", "min": 3.530509218307998e-22, "value": 3.530509218307998e-22, "max": 3.530509218307998e-22, "fit": false, "prior_type": "uniform", "mu": 0.0, "sigma": Infinity, "show_priors": false}, {"name": "Test 3 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{"name": "Test 3 Layer 1753", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1753 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1754", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1754 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1755", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1755 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1756", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1756 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1757", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1757 SLD 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{"name": "Test 3 Layer 1846", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1846 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1847", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1847 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1848", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1848 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1849", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1849 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1850", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1850 SLD 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{"name": "Test 3 Layer 1939", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1939 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1940", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1940 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1941", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1941 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1942", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1942 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1943", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1943 SLD 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{"name": "Test 3 Layer 1970", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1970 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1971", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1971 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1972", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1972 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1973", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1973 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1974", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1974 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1975", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1975 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1976", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1976 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1977", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1977 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1978", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1978 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1979", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1979 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1980", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1980 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1981", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1981 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1982", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1982 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1983", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1983 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1984", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1984 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1985", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1985 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1986", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1986 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1987", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1987 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1988", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1988 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1989", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1989 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1990", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1990 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1991", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1991 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1992", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1992 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1993", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1993 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1994", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1994 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1995", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1995 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1996", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1996 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1997", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1997 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1998", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1998 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 1999", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 1999 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 3 Layer 2000", "thickness": "Test 3 Thickness", "SLD_real": "Test 3 Layer 2000 SLD real", "SLD_imaginary": "Test 3 SLD imaginary", "roughness": "Test 3 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 6 Layer 1", "thickness": "Test 6 Layer 1 Thickness", "SLD_real": "Test 6 Layer 1 SLD real", "SLD_imaginary": "Test 6 Layer 1 SLD imaginary", "roughness": "Test 6 Layer 1 Roughness", "hydration": "", "hydrate_with": "bulk out"}, {"name": "Test 7 Layer 1", "thickness": "Test 7 Layer 1 Thickness", "SLD_real": "Test 7 Layer 1 SLD real", "SLD_imaginary": "Test 7 Layer 1 SLD imaginary", "roughness": "Test 7 Layer 1 Roughness", "hydration": "", "hydrate_with": "bulk out"}], "domain_contrasts": [], "contrasts": [{"name": "ORSO Contrast", "data": "", "background": "Background 1", "background_action": "add", "bulk_in": "", "bulk_out": "", "scalefactor": "Scalefactor 1", "resolution": "Resolution 1", "resample": false, "model": []}]} \ No newline at end of file diff --git a/tests/test_orso_validation.py b/tests/test_orso_validation.py index 95a510f2..a7ed22f5 100644 --- a/tests/test_orso_validation.py +++ b/tests/test_orso_validation.py @@ -1,46 +1,84 @@ +import os import pathlib +import tempfile +import numpy as np import pytest import ratapi as RAT -from ratapi.utils.plotting import plot_ref_sld -PROJECT_PATH = pathlib.Path(__file__).parents[0] / "test_data" +TEST_FUNC = """import pathlib +import numpy as np -@pytest.fixture(scope="module") -def orso_project(): - """Load a project with all the ORSO validation data included.""" - return RAT.Project.load(pathlib.Path(PROJECT_PATH, "orso_validation.json")) +def run_func(params, bulk_in, bulk_out, contrast): + layers = np.loadtxt("{layers_file_path}") + + # Change the units to Å + layers[:, 1:3] = layers[:, 1:3] * 1e-6 + + # Returns layers only, bulk in and bulk out added to project + return layers[1:-1, :], params[0] +""" @pytest.mark.parametrize( - ["test_index", "substrate_roughness", "layer_model"], - [ - (0, 5.0, ["Test 0 Layer 1", "Test 0 Layer 2"]), - (1, 0.0, ["Test 1 Layer 1", "Test 1 Layer 2"] * 10), - (2, 3.0, ["Test 2 Layer 1"]), - (3, 0.0, [f"Test 3 Layer {i}" for i in range(2001)]), - (6, 3.0, ["Test 6 Layer 1"]), - (7, 3.0, ["Test 7 Layer 1"]), - ], + "layer_index", + [0, 1, 2, 3, 6, 7], ) -def test_orso_validation(orso_project, substrate_roughness, test_index, layer_model): - orso_project.parameters.set_fields("Substrate Roughness", value=substrate_roughness) +def test_orso_validation(layer_index): + data_path = pathlib.Path(__file__).parent / "test_data" / "ORSO" + + problem = RAT.Project(name="test", model="custom layers", absorption=True) + problem.scalefactors.set_fields(0, min=1, value=1, max=1) + problem.background_parameters.set_fields(0, min=0, value=0, max=0) + problem.resolution_parameters.set_fields(0, min=0, value=0, max=0) + + # Write a custom file that reads the ORSO layers. + filename = data_path / f"test{layer_index}.layers" + with tempfile.NamedTemporaryFile("w+", suffix=".py", delete=False) as f: + f.write(TEST_FUNC.format(layers_file_path=filename.as_posix())) + f.flush() + + layers = np.loadtxt(filename) + sub_rough = layers[-1, -1] + + # Change the units to Å + bulk_in = layers[0, 1] * 1e-6 + bulk_out = layers[-1, 1] * 1e-6 + + problem.parameters.set_fields(0, min=sub_rough, value=sub_rough, max=sub_rough) + problem.bulk_in.set_fields(0, name="Bulk In", min=bulk_in, value=bulk_in, max=bulk_in, fit=False) + problem.bulk_out.set_fields(0, name="Bulk Out", min=bulk_out, value=bulk_out, max=bulk_out, fit=False) - orso_project.contrasts.set_fields( - "ORSO Contrast", - data=f"Data {test_index}", - bulk_in=f"Bulk In {test_index}", - bulk_out=f"Bulk Out {test_index}", - model=layer_model, - ) + data = np.loadtxt(data_path / f"test_{layer_index}.dat") + problem.data.append(name="Data", data=data) - controls = RAT.Controls(procedure="calculate") - output_project, results = RAT.run(orso_project, controls) + problem.custom_files.append( + name="Model", + filename=pathlib.Path(f.name).name, + language="python", + path=pathlib.Path(f.name).parent, + function_name="run_func", + ) - plot_ref_sld(output_project, results) + problem.contrasts.append( + name="ORSO Contrast", + background="Background 1", + background_action="add", + resolution="Resolution 1", + scalefactor="Scalefactor 1", + bulk_out="Bulk Out", + bulk_in="Bulk In", + data="Data", + resample=False, + model=["Model"], + ) - total_error = sum((results.reflectivity[0][:, 1] - results.shiftedData[0][:, 1]) ** 2) + controls = RAT.Controls() + problem, results = RAT.run(problem, controls) + total_error = sum((results.reflectivity[0][:, 1] - results.shiftedData[0][:, 1]) ** 2) - assert total_error < 1e-10 + assert total_error < 1e-10 + f.close() + os.remove(f.name)