add sympy to runtime dependencies and extract coordinate system determination from logs into a method

Author: backmari

pixi.lock

@@ -104,6 +104,7 @@ matplotlib = "==3.9.4"
 plot-publisher = ">=1.0,<2.0"
 pyqt = ">=5,<6"
 qtpy = ">=2.4.3"
+sympy = ">=1.14.0,<2"
 
 [tool.pixi.package]
 name = "lr_reduction"

pyproject.toml

@@ -37,23 +37,66 @@ def from_workspace(cls, input_workspace: MantidWorkspace):
         sample_logs = SampleLogValues(input_workspace)
         value = cls.REFLECTED_BEAM
         try:
+            coordinate_system = CoordinateSystem.from_workspace(input_workspace)
             # Determine whether this is a direct beam based on the geometry
-            if (("BL4B:CS:Mode:Coordinates" in sample_logs and sample_logs["BL4B:CS:Mode:Coordinates"] == 0) or  # This is a new log for earth-centered
-                    sample_logs["BL4B:CS:ExpPl:OperatingMode"] == "Free Liquid"):  # This is for backward compatibility from before the new log value
-                # Earth-centered coordinate system
+            if coordinate_system == CoordinateSystem.EARTH_CENTERED:
                 thi = sample_logs["thi"]
                 tthd = sample_logs["tthd"]
                 if np.isclose(thi, tthd, atol=0.01):
                     value = cls.DIRECT_BEAM
-            else:
+            elif coordinate_system == CoordinateSystem.BEAM_CENTERED:
                 # Beam-centered coordinate system
                 ths = sample_logs["ths"]
                 tthd = sample_logs["tthd"]
                 if np.fabs(tthd) < 0.001 and np.fabs(ths) < 0.001:
                     value = cls.DIRECT_BEAM
-        except KeyError as e:
+            else:
+                logger.warning("Unknown coordinate system; assuming reflected beam")
+        except RuntimeError as e:
             logger.warning(f"Missing sample log {e}, assuming reflected beam")
         return value
 
     def __str__(self):
         return self.name
+
+
+class CoordinateSystem(IntEnum):
+    """
+    Enum to represent the coordinate system used in the experiment.
+
+    Attributes:
+        UNKNOWN (int): Represents unknown coordinate system.
+        EARTH_CENTERED (int): Represents the Earth-centered coordinate system.
+        BEAM_CENTERED (int): Represents the Beam-centered coordinate system.
+    """
+
+    UNKNOWN = -1
+    EARTH_CENTERED = 0
+    BEAM_CENTERED = 1
+
+    @classmethod
+    def from_workspace(cls, input_workspace: MantidWorkspace):
+        """
+        Determine the coordinate system from the given workspace.
+        """
+        sample_logs = SampleLogValues(input_workspace)
+        value = cls.UNKNOWN
+        try:
+            # This is the new log for coordinate system mode
+            if "BL4B:CS:Mode:Coordinates" in sample_logs:
+                if sample_logs["BL4B:CS:Mode:Coordinates"] == 0:
+                    value = cls.EARTH_CENTERED
+                else:
+                    value = cls.BEAM_CENTERED
+            # Fallback to older method using operating mode
+            elif "BL4B:CS:ExpPl:OperatingMode" in sample_logs:
+                if sample_logs["BL4B:CS:ExpPl:OperatingMode"] == "Free Liquid":
+                    value = cls.EARTH_CENTERED
+                else:
+                    value = cls.BEAM_CENTERED
+        except RuntimeError as e:
+            logger.warning(f"Missing sample log {e}, unable to determine coordinate system")
+        return value
+
+    def __str__(self):
+        return self.name

src/lr_reduction/data_info.py

@@ -13,6 +13,7 @@
 import sympy as sp
 from scipy.optimize import brentq
 
+from lr_reduction.data_info import CoordinateSystem
 from lr_reduction.gravity_correction import GravityDirection, gravity_correction
 from lr_reduction.instrument_settings import InstrumentSettings
 from lr_reduction.utils import mantid_algorithm_exec
@@ -574,7 +575,6 @@ def to_dict(self):
             norm_run=norm_run,
             time=time.ctime(),
             dq0=dq0,
-            #dq_over_q=self.dq_over_q, # This is no longer a single value. Is it ok just to remove from the meta_data?
             sequence_number=sequence_number,
             sequence_id=sequence_id,
             q_summing=self.q_summing,
@@ -1292,13 +1292,8 @@ def compute_theta_resolution(ws, default_dq=0.027, theta=None, q_summing=False):
     settings = read_settings(ws)
 
     if theta is None:
-        if (
-            "BL4B:CS:ExpPl:OperatingMode" in ws.getRun()
-            and ws.getRun().getProperty("BL4B:CS:ExpPl:OperatingMode").value[0] == "Free Liquid"
-        ) or (
-            "BL4B:CS:Mode:Coordinates" in ws.getRun()
-            and ws.getRun().getProperty("BL4B:Mode:Coordinates").value[0] == 0 # Earth-centered=0
-        ):
+        coordinate_system = CoordinateSystem.from_workspace(ws)
+        if coordinate_system == CoordinateSystem.EARTH_CENTERED:
             Theta_deg = abs(ws.getRun().getProperty("thi").value[0])
             theta = np.radians(Theta_deg)
         else:
@@ -1418,13 +1413,8 @@ def trapezoidal_distribution_params(ws, Theta_deg=None, FootPrint=None, SlitRati
     dS1Si = dS1Samp - dSiSamp
 
     if Theta_deg is None:
-        if (
-            "BL4B:CS:ExpPl:OperatingMode" in ws.getRun()
-            and ws.getRun().getProperty("BL4B:CS:ExpPl:OperatingMode").value[0] == "Free Liquid"
-        ) or (
-            "BL4B:CS:Mode:Coordinates" in ws.getRun()
-            and ws.getRun().getProperty("BL4B:Mode:Coordinates").value[0] == 0 # Earth-centered=0
-        ):
+        coordinate_system = CoordinateSystem.from_workspace(ws)
+        if coordinate_system == CoordinateSystem.EARTH_CENTERED:
             Theta_deg = abs(ws.getRun().getProperty("thi").value[0])
         else:
             Theta_deg = abs(ws.getRun().getProperty("ths").value[0])

src/lr_reduction/event_reduction.py

@@ -2,6 +2,7 @@
 
 import numpy as np
 
+from lr_reduction.data_info import CoordinateSystem
 from lr_reduction.typing import MantidWorkspace
 from lr_reduction.utils import workspace_handle
 
@@ -94,15 +95,11 @@ def _theta_in(workspace: MantidWorkspace) -> float:
 
     # Angle calculated from thi and a flag on earth-centered vs beam-centered
     thi = _log_value(run, "BL4B:Mot:thi.RBV")
-    if "BL4B:CS:Mode:Coordinates" in run:
-        if _log_value(run, "BL4B:CS:Mode:Coordinates") == 0:  # Earth-centered=0
-            theta_in = thi
-        else:
-            theta_in = thi - 4.0  # Beamline optics gives -4 deg incline. In future will have PV.
-    elif _log_value(run, "BL4B:CS:ExpPl:OperatingMode", default="") == "Free Liquid":
+    coordinate_system = CoordinateSystem.from_workspace(workspace)
+    if coordinate_system == CoordinateSystem.EARTH_CENTERED:
         theta_in = thi
     else:
-        theta_in = thi - 4.0
+        theta_in = thi - 4.0  # Beamline optics gives -4 deg incline. In future will have PV.
     return abs(theta_in)
 
 

src/lr_reduction/gravity_correction.py

@@ -11,6 +11,7 @@
 from mantid.simpleapi import logger
 
 from lr_reduction import event_reduction, peak_finding, reduction_template_reader
+from lr_reduction.data_info import CoordinateSystem
 from lr_reduction.instrument_settings import InstrumentSettings
 from lr_reduction.reduction_template_reader import ReductionParameters
 from lr_reduction.typing import MantidWorkspace
@@ -262,13 +263,8 @@ def process_from_template_ws(
     if theta_value is not None:
         theta = theta_value * np.pi / 180.0
     else:
-        if (
-            "BL4B:CS:ExpPl:OperatingMode" in ws_sc.getRun()
-            and ws_sc.getRun().getProperty("BL4B:CS:ExpPl:OperatingMode").value[0] == "Free Liquid"
-        ) or (
-            "BL4B:CS:Mode:Coordinates" in ws_sc.getRun()
-            and ws_sc.getRun().getProperty("BL4B:Mode:Coordinates").value[0] == 0 # Earth-centered=0
-        ):
+        coordinate_system = CoordinateSystem.from_workspace(ws_sc)
+        if coordinate_system == CoordinateSystem.EARTH_CENTERED:
             theta = thi_value * np.pi / 180.0
         else:
             theta = ths_value * np.pi / 180.0