From 084b3d8f8c3b452dab30bdcbff96acb13d25d925 Mon Sep 17 00:00:00 2001
From: Michael Wedel <michael.wedel@psi.ch>
Date: Wed, 6 May 2015 13:45:27 +0200
Subject: [PATCH] Refs #11674. Added raw fit parameter output option to
 PoldiFitPeaks2D.

---
 .../WorkflowAlgorithms/PoldiDataAnalysis.py      | 16 +++++++++++++++-
 .../Framework/SINQ/src/PoldiFitPeaks2D.cpp       | 13 +++++++++++++
 2 files changed, 28 insertions(+), 1 deletion(-)

diff --git a/Code/Mantid/Framework/PythonInterface/plugins/algorithms/WorkflowAlgorithms/PoldiDataAnalysis.py b/Code/Mantid/Framework/PythonInterface/plugins/algorithms/WorkflowAlgorithms/PoldiDataAnalysis.py
index 7b434dc8d360..d6d4686f5bb5 100644
--- a/Code/Mantid/Framework/PythonInterface/plugins/algorithms/WorkflowAlgorithms/PoldiDataAnalysis.py
+++ b/Code/Mantid/Framework/PythonInterface/plugins/algorithms/WorkflowAlgorithms/PoldiDataAnalysis.py
@@ -59,6 +59,10 @@ def PyInit(self):
                              doc=('If this is activated, plot the sum of residuals and calculated spectrum together '
                                   'with the theoretical spectrum and the residuals.'))
 
+        self.declareProperty('OutputRawFitParameters', False, direction=Direction.Input,
+                             doc=('Activating this option produces an output workspace which contains the raw '
+                                  'fit parameters.'))
+
         self.declareProperty(WorkspaceProperty(name="OutputWorkspace", defaultValue="", direction=Direction.Output),
                              doc='WorkspaceGroup with result data from all processing steps.')
 
@@ -182,6 +186,12 @@ def runPeakFit2D(self, peaks):
         refinedPeaksName = self.baseName + "_peaks_refined_2d"
         refinedCellName = self.baseName + "_cell_refined"
 
+        rawFitParametersWorkspaceName = ''
+        outputRawFitParameters = self.getProperty('OutputRawFitParameters').value
+        if outputRawFitParameters:
+            rawFitParametersWorkspaceName = self.baseName + "_raw_fit_parameters"
+
+
         pawleyFit = self.getProperty('PawleyFit').value
 
         PoldiFitPeaks2D(InputWorkspace=self.inputWorkspace,
@@ -192,7 +202,8 @@ def runPeakFit2D(self, peaks):
                         OutputWorkspace=spectrum2DName,
                         Calculated1DSpectrum=spectrum1DName,
                         RefinedPoldiPeakWorkspace=refinedPeaksName,
-                        RefinedCellParameters=refinedCellName)
+                        RefinedCellParameters=refinedCellName,
+                        RawFitParameters=rawFitParametersWorkspaceName)
 
         workspaces = [AnalysisDataService.retrieve(spectrum2DName),
                       AnalysisDataService.retrieve(spectrum1DName),
@@ -200,6 +211,9 @@ def runPeakFit2D(self, peaks):
         if AnalysisDataService.doesExist(refinedCellName):
             workspaces.append(AnalysisDataService.retrieve(refinedCellName))
 
+        if AnalysisDataService.doesExist(rawFitParametersWorkspaceName):
+            workspaces.append(AnalysisDataService.retrieve(rawFitParametersWorkspaceName))
+
         return workspaces
 
     def runResidualAnalysis(self, calculated2DSpectrum):
diff --git a/Code/Mantid/Framework/SINQ/src/PoldiFitPeaks2D.cpp b/Code/Mantid/Framework/SINQ/src/PoldiFitPeaks2D.cpp
index 1634d42f0571..9e41fb92edf1 100644
--- a/Code/Mantid/Framework/SINQ/src/PoldiFitPeaks2D.cpp
+++ b/Code/Mantid/Framework/SINQ/src/PoldiFitPeaks2D.cpp
@@ -1143,6 +1143,11 @@ void PoldiFitPeaks2D::init() {
 
   declareProperty(new WorkspaceProperty<Workspace>(
       "RefinedCellParameters", "", Direction::Output, PropertyMode::Optional));
+
+  declareProperty(new WorkspaceProperty<Workspace>("RawFitParameters", "",
+                                                   Direction::Output,
+                                                   PropertyMode::Optional),
+                  "Table workspace that contains all raw fit parameters.");
 }
 
 /// Executes the algorithm
@@ -1245,6 +1250,14 @@ void PoldiFitPeaks2D::exec() {
       g_log.warning() << "Warning: Cell parameter table is empty.";
     }
   }
+
+  // Optionally output the raw fitting parameters.
+  Property *rawFitParameters = getPointerToProperty("RawFitParameters");
+  if (!rawFitParameters->isDefault()) {
+    ITableWorkspace_sptr parameters =
+        fitAlgorithm->getProperty("OutputParameters");
+    setProperty("RawFitParameters", parameters);
+  }
 }
 
 } // namespace Poldi