Merge pull request #13116 from mantidproject/nomad_fixes

Changes to fix the issue with NOMAD are reasonable via coding review.  Tests for the new feature were passed.  Issue is thus closed. 

Code/Mantid/Framework/PythonInterface/plugins/algorithms/SNSPowderReduction.py

@@ -29,8 +29,10 @@ class SNSPowderReduction(DataProcessorAlgorithm):
     _LRef = None
     _DIFCref = None
     _wavelengthMin = None
+    _wavelengthMax = None
     _vanPeakFWHM = None
     _vanSmoothing = None
+    _vanRadius = None
     _scaleFactor = None
     _outDir = None
     _outPrefix = None
@@ -92,6 +94,8 @@ class SNSPowderReduction(DataProcessorAlgorithm):
                              "Reference DIFC for resolution removal. Zero skips the correction")
         self.declareProperty("CropWavelengthMin", 0.,
                              "Crop the data at this minimum wavelength. Overrides LowResRef.")
+        self.declareProperty("CropWavelengthMax", 0.,
+                             "Crop the data at this maximum wavelength. Forces use of CropWavelengthMin.")
         self.declareProperty("RemovePromptPulseWidth", 0.0,
                              "Width of events (in microseconds) near the prompt pulse to remove. 0 disables")
         self.declareProperty("MaxChunkSize", 0.0, "Specify maximum Gbytes of file to read in one chunk.  Default is whole file.")
@@ -111,6 +115,7 @@ class SNSPowderReduction(DataProcessorAlgorithm):
                              "How far from the ideal position a vanadium peak can be during StripVanadiumPeaks. "\
                              "Default=0.05, negative turns off")
         self.declareProperty("VanadiumSmoothParams", "20,2", "Default=20,2")
+        self.declareProperty("VanadiumRadius", .3175, "Radius for MultipleScatteringCylinderAbsorption")
         self.declareProperty("BackgroundSmoothParams", "", "Default=off, suggested 20,2")
         self.declareProperty("FilterBadPulses", 95.,
                              doc="Filter out events measured while proton charge is more than 5% below average")
@@ -171,8 +176,10 @@ class SNSPowderReduction(DataProcessorAlgorithm):
         self._LRef = self.getProperty("UnwrapRef").value
         self._DIFCref = self.getProperty("LowResRef").value
         self._wavelengthMin = self.getProperty("CropWavelengthMin").value
+        self._wavelengthMax = self.getProperty("CropWavelengthMax").value
         self._vanPeakFWHM = self.getProperty("VanadiumFWHM").value
         self._vanSmoothing = self.getProperty("VanadiumSmoothParams").value
+        self._vanRadius = self.getProperty("VanadiumRadius").value
         calib = self.getProperty("CalibrationFile").value
         self._scaleFactor = self.getProperty("ScaleData").value
         self._outDir = self.getProperty("OutputDirectory").value
@@ -393,7 +400,8 @@ class SNSPowderReduction(DataProcessorAlgorithm):
                     # do the absorption correction
                     vanRun = api.ConvertUnits(InputWorkspace=vanRun, OutputWorkspace=vanRun, Target="TOF")
                     api.SetSampleMaterial(InputWorkspace=vanRun, ChemicalFormula="V", SampleNumberDensity=0.0721)
-                    vanRun = api.MultipleScatteringCylinderAbsorption(InputWorkspace=vanRun, OutputWorkspace=vanRun)
+                    vanRun = api.MultipleScatteringCylinderAbsorption(InputWorkspace=vanRun, OutputWorkspace=vanRun,
+                                                                      CylinderSampleRadius=self._vanRadius)
 
                     # focus the data
                     vanRun = api.AlignAndFocusPowder(InputWorkspace=vanRun, OutputWorkspace=vanRun, CalFileName=calib,
@@ -404,7 +412,8 @@ class SNSPowderReduction(DataProcessorAlgorithm):
                                                      CompressTolerance=self.COMPRESS_TOL_TOF,
                                                      UnwrapRef=self._LRef, LowResRef=self._DIFCref,
                                                      LowResSpectrumOffset=self._lowResTOFoffset,
-                                                     CropWavelengthMin=self._wavelengthMin, **(focuspos))
+                                                     CropWavelengthMin=self._wavelengthMin,
+                                                     CropWavelengthMax=self._wavelengthMax, **(focuspos))
 
 
                     # strip peaks
@@ -705,7 +714,7 @@ class SNSPowderReduction(DataProcessorAlgorithm):
                     PreserveEvents=preserveEvents,\
                     RemovePromptPulseWidth=self._removePromptPulseWidth, CompressTolerance=self.COMPRESS_TOL_TOF,\
                     UnwrapRef=self._LRef, LowResRef=self._DIFCref, LowResSpectrumOffset=self._lowResTOFoffset,\
-                    CropWavelengthMin=self._wavelengthMin, **(focuspos))
+                    CropWavelengthMin=self._wavelengthMin, CropWavelengthMax=self._wavelengthMax, **(focuspos))
                 for iws in xrange(temp.getNumberHistograms()):
                     spec = temp.getSpectrum(iws)
                     self.log().debug("[DBx131] ws %d: spectrum ID = %d. " % (iws, spec.getSpectrumNo()))

Code/Mantid/Framework/WorkflowAlgorithms/inc/MantidWorkflowAlgorithms/AlignAndFocusPowder.h

@@ -131,6 +131,7 @@ private:
   double LRef;
   double DIFCref;
   double minwl;
+  double maxwl;
   double tmin;
   double tmax;
   bool m_preserveEvents;

Code/Mantid/Framework/WorkflowAlgorithms/src/AlignAndFocusPowder.cpp

@@ -37,7 +37,7 @@ DECLARE_ALGORITHM(AlignAndFocusPowder)
 
 AlignAndFocusPowder::AlignAndFocusPowder()
     : API::DataProcessorAlgorithm(), m_l1(0.0), m_resampleX(0), dspace(false), xmin(0.0),
-      xmax(0.0), LRef(0.0), DIFCref(0.0), minwl(0.0), tmin(0.0), tmax(0.0),
+      xmax(0.0), LRef(0.0), DIFCref(0.0), minwl(0.0), maxwl(0.), tmin(0.0), tmax(0.0),
       m_preserveEvents(false), m_processLowResTOF(false), m_lowResSpecOffset(0),
       m_progress(NULL) {}
 
@@ -145,6 +145,9 @@ void AlignAndFocusPowder::init() {
   declareProperty(
       "CropWavelengthMin", 0.,
       "Crop the data at this minimum wavelength. Overrides LowResRef.");
+  declareProperty(
+      "CropWavelengthMax", EMPTY_DBL(),
+      "Crop the data at this maximum wavelength. Forces use of CropWavelengthMin.");
   declareProperty("PrimaryFlightPath", -1.0,
                   "If positive, focus positions are changed.  (Default -1) ");
   declareProperty(new ArrayProperty<int32_t>("SpectrumIDs"),
@@ -252,6 +255,8 @@ void AlignAndFocusPowder::exec() {
   LRef = getProperty("UnwrapRef");
   DIFCref = getProperty("LowResRef");
   minwl = getProperty("CropWavelengthMin");
+  maxwl = getProperty("CropWavelengthMax");
+  if (maxwl == 0.) maxwl = EMPTY_DBL(); // python can only specify 0 for unused
   tmin = getProperty("TMin");
   tmax = getProperty("TMax");
   m_preserveEvents = getProperty("PreserveEvents");
@@ -463,7 +468,7 @@ void AlignAndFocusPowder::exec() {
   }
   m_progress->report();
 
-  if (LRef > 0. || minwl > 0. || DIFCref > 0.) {
+  if (LRef > 0. || minwl > 0. || DIFCref > 0. || (!isEmpty(maxwl))) {
     m_outputW = convertUnits(m_outputW, "TOF");
   }
   m_progress->report();
@@ -485,9 +490,15 @@ void AlignAndFocusPowder::exec() {
   }
   m_progress->report();
 
-  if (minwl > 0.) {
-    g_log.information() << "running RemoveLowResTOF(MinWavelength=" << minwl
-                        << ",Tmin=" << tmin << ". ";
+  if (minwl > 0. || (!isEmpty(maxwl))) { // just crop the worksapce
+    // turn off the low res stuff
+    m_processLowResTOF = false;
+
+    g_log.information() << "running CropWorkspace(MinWavelength=" << minwl;
+    if (!isEmpty(maxwl))
+        g_log.information() << ", MaxWavelength=" << maxwl;
+    g_log.information() << ")\n";
+
     EventWorkspace_sptr ews =
         boost::dynamic_pointer_cast<EventWorkspace>(m_outputW);
     if (ews)
@@ -495,19 +506,15 @@ void AlignAndFocusPowder::exec() {
                           << ". ";
     g_log.information("\n");
 
-    API::IAlgorithm_sptr removeAlg = createChildAlgorithm("RemoveLowResTOF");
+    m_outputW = convertUnits(m_outputW, "Wavelength");
+
+    API::IAlgorithm_sptr removeAlg = createChildAlgorithm("CropWorkspace");
     removeAlg->setProperty("InputWorkspace", m_outputW);
     removeAlg->setProperty("OutputWorkspace", m_outputW);
-    removeAlg->setProperty("MinWavelength", minwl);
-    if (tmin > 0.)
-      removeAlg->setProperty("Tmin", tmin);
-    if (m_processLowResTOF)
-      removeAlg->setProperty("LowResTOFWorkspace", m_lowResW);
-
+    removeAlg->setProperty("XMin", minwl);
+    removeAlg->setProperty("XMax", maxwl);
     removeAlg->executeAsChildAlg();
     m_outputW = removeAlg->getProperty("OutputWorkspace");
-    if (m_processLowResTOF)
-      m_lowResW = removeAlg->getProperty("LowResTOFWorkspace");
   } else if (DIFCref > 0.) {
     g_log.information() << "running RemoveLowResTof(RefDIFC=" << DIFCref
                         << ",K=3.22)\n";
@@ -552,7 +559,7 @@ void AlignAndFocusPowder::exec() {
   m_progress->report();
 
   // Convert units
-  if (LRef > 0. || minwl > 0. || DIFCref > 0.) {
+  if (LRef > 0. || minwl > 0. || DIFCref > 0. || (!isEmpty(maxwl))) {
     m_outputW = convertUnits(m_outputW, "dSpacing");
     if (m_processLowResTOF)
       m_lowResW = convertUnits(m_lowResW, "dSpacing");