Refactor joint algorithm

Refactored joint algorithm to fit new approach of using
profiles table as inputs to the AnalysisReduction algorithm.

src/mvesuvio/analysis_reduction.py

@@ -13,30 +13,11 @@
 
 from mvesuvio.util.analysis_helpers import loadConstants, numericalThirdDerivative
 
-from dataclasses import dataclass
 
 
 np.set_printoptions(suppress=True, precision=4, linewidth=200)
 
 
-@dataclass(frozen=False)
-class NeutronComptonProfile:
-    label: str
-    mass: float
-
-    intensity: float
-    width: float
-    center: float
-
-    intensity_bounds: list[float, float]
-    width_bounds: list[float, float]
-    center_bounds: list[float, float]
-
-    mean_intensity: float = None
-    mean_width: float = None
-    mean_center: float = None
-
-
 class AnalysisRoutine(PythonAlgorithm):
 
     def summary(self):
@@ -923,13 +904,13 @@ def calcMSCorrectionSampleProperties(self, meanWidths, meanIntensityRatios):
         # If Backscattering mode and H is present in the sample, add H to MS properties
         if self._mode_running == "BACKWARD":
             if self._h_ratio > 0:  # If H is present, ratio is a number
-                masses = np.append(masses, 1.0079)
-                meanWidths = np.append(meanWidths, 5.0)
-
                 HIntensity = self._h_ratio * meanIntensityRatios[np.argmin(masses)]
                 meanIntensityRatios = np.append(meanIntensityRatios, HIntensity)
                 meanIntensityRatios /= np.sum(meanIntensityRatios)
 
+                masses = np.append(masses, 1.0079)
+                meanWidths = np.append(meanWidths, 5.0)
+
         MSProperties = np.zeros(3 * len(masses))
         MSProperties[::3] = masses
         MSProperties[1::3] = meanIntensityRatios

src/mvesuvio/analysis_routines.py

@@ -1,14 +1,14 @@
 # from .analysis_reduction import iterativeFitForDataReduction
 from mantid.api import AnalysisDataService
-from mantid.simpleapi import CreateEmptyTableWorkspace
+from mantid.simpleapi import CreateEmptyTableWorkspace, mtd
 from mantid.api import AlgorithmFactory, AlgorithmManager
 import numpy as np
 
-from mvesuvio.util.analysis_helpers import loadRawAndEmptyWsFromUserPath, cropAndMaskWorkspace, NeutronComptonProfile
+from mvesuvio.util.analysis_helpers import fix_profile_parameters, loadRawAndEmptyWsFromUserPath, cropAndMaskWorkspace, NeutronComptonProfile
 from mvesuvio.analysis_reduction import AnalysisRoutine
 from tests.testhelpers.calibration.algorithms import create_algorithm
 
-def _create_analysis_object_from_current_interface(IC, running_tests=False, overwrite_profiles_table=None):
+def _create_analysis_object_from_current_interface(IC, running_tests=False):
     ws = loadRawAndEmptyWsFromUserPath(
         userWsRawPath=IC.userWsRawPath,
         userWsEmptyPath=IC.userWsEmptyPath,
@@ -26,20 +26,17 @@ def _create_analysis_object_from_current_interface(IC, running_tests=False, over
         maskTOFRange=IC.maskTOFRange
     )
 
-    if overwrite_profiles_table:
-        profiles_table = overwrite_profiles_table
-    else:
-        profiles = []
-        for mass, intensity, width, center, intensity_bound, width_bound, center_bound in zip(
-            IC.masses, IC.initPars[::3], IC.initPars[1::3], IC.initPars[2::3],
-            IC.bounds[::3], IC.bounds[1::3], IC.bounds[2::3]
-        ):
-            profiles.append(NeutronComptonProfile(
-                label=str(mass), mass=mass, intensity=intensity, width=width, center=center,
-                intensity_bounds=list(intensity_bound), width_bounds=list(width_bound), center_bounds=list(center_bound)
-            ))
-
-        profiles_table = create_profiles_table(cropedWs.name()+"_initial_parameters", profiles)
+    profiles = []
+    for mass, intensity, width, center, intensity_bound, width_bound, center_bound in zip(
+        IC.masses, IC.initPars[::3], IC.initPars[1::3], IC.initPars[2::3],
+        IC.bounds[::3], IC.bounds[1::3], IC.bounds[2::3]
+    ):
+        profiles.append(NeutronComptonProfile(
+            label=str(mass), mass=mass, intensity=intensity, width=width, center=center,
+            intensity_bounds=list(intensity_bound), width_bounds=list(width_bound), center_bounds=list(center_bound)
+        ))
+
+    profiles_table = create_profiles_table(cropedWs.name()+"_initial_parameters", profiles)
 
     kwargs = {
         "InputWorkspace": cropedWs,
@@ -120,7 +117,31 @@ def runJointBackAndForwardProcedure(bckwdIC, fwdIC, clearWS=True):
     if clearWS:
         AnalysisDataService.clear()
 
-    return runJoint(bckwdIC, fwdIC)
+    back_alg= _create_analysis_object_from_current_interface(bckwdIC)
+    front_alg= _create_analysis_object_from_current_interface(fwdIC)
+
+    return run_joint_algs(back_alg, front_alg)
+
+
+def run_joint_algs(back_alg, front_alg):
+
+    back_alg.execute()
+
+    incoming_means_table = mtd[back_alg.getPropertyValue("OutputMeansTable")]
+    h_ratio = back_alg.getProperty("HRatioToLowestMass").value
+
+    assert incoming_means_table is not None, "Means table from backward routine not correctly accessed."
+    assert h_ratio is not None, "H ratio from backward routine not correctly accesssed."
+
+    receiving_profiles_table = front_alg.getProperty("InputProfiles").value
+
+    fix_profile_parameters(incoming_means_table, receiving_profiles_table, h_ratio)
+
+    # Even if the name is the same, need to trigger update
+    front_alg.setProperty("InputProfiles", receiving_profiles_table.name())
+
+    front_alg.execute()
+    return
 
 
 def runPreProcToEstHRatio(bckwdIC, fwdIC):
@@ -177,23 +198,6 @@ def createTableWSHRatios():
     return table
 
 
-def runJoint(bckwdIC, fwdIC):
-
-    back_alg= _create_analysis_object_from_current_interface(bckwdIC)
-    front_alg= _create_analysis_object_from_current_interface(fwdIC)
-
-    back_alg.execute()
-    incoming_means_table = back_alg.getProperty("OutputMeansTable").value
-    receiving_profiles_table = front_alg.getProperty("InputProfiles").value
-
-    fixed_profiles_table = fix_profiles(incoming_means_table, receiving_profiles_table)
-
-    front_alg.setProperty("InputProfiles", fixed_profiles_table)
-
-    front_alg.execute()
-    return
-
-
 def isHPresent(masses) -> bool:
     Hmask = np.abs(masses - 1) / 1 < 0.1  # H mass whithin 10% of 1 au
 

src/mvesuvio/util/analysis_helpers.py

@@ -1,6 +1,7 @@
 
 from mantid.simpleapi import Load, Rebin, Scale, SumSpectra, Minus, CropWorkspace, \
-                            CloneWorkspace, MaskDetectors, CreateWorkspace, CreateEmptyTableWorkspace
+                            CloneWorkspace, MaskDetectors, CreateWorkspace, CreateEmptyTableWorkspace, \
+                            mtd, RenameWorkspace
 import numpy as np
 import numbers
 
@@ -204,7 +205,8 @@ def fix_profile_parameters(incoming_means_table, receiving_profiles_table, h_rat
         p['width_bounds'] = str([p['width'] , p['width']])
 
     result_profiles_table = _convert_dict_to_table(profiles_dict)
-    return result_profiles_table
+    RenameWorkspace(result_profiles_table, receiving_profiles_table.name())
+    return mtd[result_profiles_table.name()]
 
 
 def _convert_table_to_dict(table):