New 3D data support, improved temp data loader

sasdata/ascii_reader_metadata.py

@@ -26,7 +26,7 @@
 T = TypeVar('T')
 
 # TODO: There may be a better place for this.
-pairings = {'I': 'dI', 'Q': 'dQ', 'Qx': 'dQx', 'Qy': 'dQy'}
+pairings = {'I': 'dI', 'Q': 'dQ', 'Qx': 'dQx', 'Qy': 'dQy', 'Qz': 'dQz'}
 pairing_error = {value: key for key, value in pairings.items()}
 # Allows this to be bidirectional.
 bidirectional_pairings = pairings | pairing_error

sasdata/dataset_types.py

@@ -27,12 +27,21 @@ class DatasetType:
 two_dim = DatasetType(
             name="2D I vs Q",
             required=["Qx", "Qy", "I"],
-            optional=["dQx", "dQy", "dI", "Qz", "ShadowFactor", "mask"],
+            optional=["dQx", "dQy", "dQz", "dI", "Qz", "ShadowFactor", "mask"],
             expected_orders=[
                 ["Qx", "Qy", "I"],
                 ["Qx", "Qy", "I", "dI"],
                 ["Qx", "Qy", "dQx", "dQy", "I", "dI"]])
 
+three_dim = DatasetType(
+            name="3D I vs Q",
+            required=["Qx", "Qy", "Qz", "I"],
+            optional=["dQx", "dQy", "dQz", "dI", "ShadowFactor", "mask"],
+            expected_orders=[
+                ["Qx", "Qy", "Qz", "I"],
+                ["Qx", "Qy", "Qz", "I", "dI"],
+                ["Qx", "Qy", "Qz", "dQx", "dQy", "dQz", "I", "dI"]])
+
 sesans = DatasetType(
     name="SESANS",
     required=["SpinEchoLength", "Depolarisation", "Wavelength"],

sasdata/metadata.py

@@ -538,7 +538,7 @@ class Metadata:
     process: list[Process]
     sample: Sample | None
     instrument: Instrument | None
-    raw: MetaNode
+    raw: MetaNode | None
 
     def summary(self):
         run_string = str(self.run[0] if len(self.run) == 1 else self.run)

sasdata/postprocess.py

@@ -4,6 +4,11 @@
 
 """
 
+import numpy as np
+
+from sasdata.data import SasData
+
+
 def fix_mantid_units_error(data: SasData) -> SasData:
     pass
 
@@ -14,3 +19,39 @@ def apply_fixes(data: SasData, mantid_unit_error=True):
         data = fix_mantid_units_error(data)
 
     return data
+
+
+def deduce_qz(data: SasData):
+    """Calculates and appends Qz to SasData if Qx, Qy, and wavelength are all present"""
+    # if Qz is not already in the dataset, but Qx and Qy are
+    if 'Qz' not in data._data_contents and 'Qx' in data._data_contents and 'Qy' in data._data_contents:
+        # we start by making the approximation that qz=0
+        data._data_contents['Qz'] = 0*data._data_contents['Qx']
+
+        # now check if metadata has wavelength information
+        wavelength = getattr(
+            getattr(
+                getattr(
+                    getattr(data, "metadata", None),
+                    "instrument",
+                    None
+                ),
+                "source",
+                None
+            ),
+            "wavelength",
+            None
+        )
+
+        if wavelength is not None:
+            # we can deduce the value of qz from qx and qy
+            # if we have the wavelength
+            qx = data._data_contents['Qx']
+            qy = data._data_contents['Qy']
+
+            # this is how you convert qx, qy, and wavelength to qz
+            k0 = 2*np.pi/wavelength
+            qz = k0-(k0**2-qx**2-qy**2)**(0.5)
+
+            data._data_contents['Qz'] = qz
+

sasdata/quantities/_build_tables.py

@@ -63,6 +63,7 @@
     UnitData("Ang", "Å", r"\AA", "angstrom", "angstroms", 1e-10, 1, 0, 0, 0, 0, 0, 0, []),
     UnitData("micron", None, None, "micron", "microns", 1e-6, 1, 0, 0, 0, 0, 0, 0, []),
     UnitData("min", None, None, "minute", "minutes", 60, 0, 1, 0, 0, 0, 0, 0, []),
+    UnitData("rpm", None, None, "revolutions per minute", "revolutions per minute", 1/60, 0, -1, 0, 0, 0, 0, 0, []),
     UnitData("h", None, None, "hour", "hours", 3600, 0, 1, 0, 0, 0, 0, 0, []),
     UnitData("d", None, None, "day", "days", 3600*24, 0, 1, 0, 0, 0, 0, 0, []),
     UnitData("y", None, None, "year", "years", 3600*24*365.2425, 0, 1, 0, 0, 0, 0, 0, []),

sasdata/quantities/accessors.py

@@ -1477,6 +1477,14 @@ def attohertz(self) -> T:
         else:
             return quantity.in_units_of(units.attohertz)
 
+    @property
+    def revolutions_per_minute(self) -> T:
+        quantity = self.quantity
+        if quantity is None:
+            return None
+        else:
+            return quantity.in_units_of(units.revolutions_per_minute)
+
 
 
 class SpeedAccessor[T](QuantityAccessor[T]):

sasdata/quantities/units.py

@@ -687,6 +687,7 @@ def __init__(self, name: str, units: list[NamedUnit]):
 angstroms = NamedUnit(1e-10, Dimensions(1, 0, 0, 0, 0, 0, 0),name='angstroms',ascii_symbol='Ang',latex_symbol=r'\AA',symbol='Å')
 microns = NamedUnit(1e-06, Dimensions(1, 0, 0, 0, 0, 0, 0),name='microns',ascii_symbol='micron',symbol='micron')
 minutes = NamedUnit(60, Dimensions(0, 1, 0, 0, 0, 0, 0),name='minutes',ascii_symbol='min',symbol='min')
+revolutions_per_minute = NamedUnit(0.016666666666666666, Dimensions(0, -1, 0, 0, 0, 0, 0),name='revolutions_per_minute',ascii_symbol='rpm',symbol='rpm')
 hours = NamedUnit(3600, Dimensions(0, 1, 0, 0, 0, 0, 0),name='hours',ascii_symbol='h',symbol='h')
 days = NamedUnit(86400, Dimensions(0, 1, 0, 0, 0, 0, 0),name='days',ascii_symbol='d',symbol='d')
 years = NamedUnit(31556952.0, Dimensions(0, 1, 0, 0, 0, 0, 0),name='years',ascii_symbol='y',symbol='y')
@@ -2047,6 +2048,7 @@ def __init__(self, name: str, units: list[NamedUnit]):
         "Å": angstroms,
         "micron": microns,
         "min": minutes,
+        "rpm": revolutions_per_minute,
         "h": hours,
         "d": days,
         "y": years,
@@ -2307,6 +2309,7 @@ def __init__(self, name: str, units: list[NamedUnit]):
     picohertz,
     femtohertz,
     attohertz,
+    revolutions_per_minute,
 ])
 
 speed = UnitGroup(