Merge pull request mantidproject#20491 from mantidproject/20483_Indir…

…ectDiffractionIncorrectRelationship

Indirect - Diffraction Reduction - Incorrect summing of files

Framework/PythonInterface/mantid/api/src/Exports/FileFinder.cpp

@@ -37,6 +37,11 @@ void export_FileFinder() {
            "The hint can be a comma separated list of run numbers and can also "
            "include ranges of runs, e.g. 123-135 or equivalently 123-35"
            "If no instrument prefix is given then the current default is used.")
+      .def("getCaseSensitive", &FileFinderImpl::getCaseSensitive, (arg("self")),
+           "Option to get if file finder should be case sensitive.")
+      .def("setCaseSensitive", &FileFinderImpl::setCaseSensitive,
+           (arg("self"), arg("cs")),
+           "Option to set if file finder should be case sensitive.")
       .def("Instance", &FileFinder::Instance,
            return_value_policy<reference_existing_object>(),
            "Returns a reference to the FileFinder singleton instance")

Framework/PythonInterface/plugins/algorithms/WorkflowAlgorithms/ISISIndirectDiffractionReduction.py

@@ -3,7 +3,7 @@
 
 import os
 
-from IndirectReductionCommon import load_files
+from IndirectReductionCommon import load_files, load_file_ranges
 
 from mantid.simpleapi import *
 from mantid.api import *
@@ -128,16 +128,6 @@ def validateInputs(self):
                 logger.warning('type = ' + str(type(mode)))
                 issues['CalFile'] = 'Cal Files are currently only available for use in OSIRIS diffspec mode'
 
-        num_samples = len(input_files)
-        num_vanadium = len(self.getProperty('VanadiumFiles').value)
-        if num_samples != num_vanadium and num_vanadium != 0:
-            run_num_mismatch = 'You must input the same number of sample and vanadium runs'
-            issues['InputFiles'] = run_num_mismatch
-            issues['VanadiumFiles'] = run_num_mismatch
-
-        if self._grouping_method == 'Workspace' and self._grouping_workspace is None:
-            issues['GroupingWorkspace'] = 'Must select a grouping workspace for current GroupingWorkspace'
-
         return issues
 
     # ------------------------------------------------------------------------------
@@ -163,13 +153,13 @@ def PyExec(self):
             load_opts['Mode'] = 'FoilOut'
             load_opts['LoadMonitors'] = True
 
-        self._workspace_names, self._chopped_data = load_files(self._data_files,
-                                                               self._ipf_filename,
-                                                               self._spectra_range[0],
-                                                               self._spectra_range[1],
-                                                               sum_files=self._sum_files,
-                                                               load_logs=self._load_logs,
-                                                               load_opts=load_opts)
+        self._workspace_names, self._chopped_data = load_file_ranges(self._data_files,
+                                                                     self._ipf_filename,
+                                                                     self._spectra_range[0],
+                                                                     self._spectra_range[1],
+                                                                     sum_files=self._sum_files,
+                                                                     load_logs=self._load_logs,
+                                                                     load_opts=load_opts)
 
         # applies the changes in the provided calibration file
         self._apply_calibration()
@@ -182,10 +172,12 @@ def PyExec(self):
                                               self._ipf_filename,
                                               self._spectra_range[0],
                                               self._spectra_range[1],
-                                              sum_files=self._sum_files,
                                               load_logs=self._load_logs,
                                               load_opts=load_opts)
 
+            if len(self._workspace_names) > len(self._vanadium_runs):
+                raise RuntimeError("There cannot be more sample runs than vanadium runs.")
+
         for index, c_ws_name in enumerate(self._workspace_names):
             is_multi_frame = isinstance(mtd[c_ws_name], WorkspaceGroup)
 
@@ -283,13 +275,11 @@ def PyExec(self):
 
         # Remove the container workspaces
         if self._container_workspace is not None:
-            DeleteWorkspace(self._container_workspace)
-            DeleteWorkspace(self._container_workspace + '_mon')
+            self._delete_all([self._container_workspace])
 
+        # Remove the vanadium workspaces
         if self._vanadium_ws:
-            for van_ws in self._vanadium_ws:
-                DeleteWorkspace(van_ws)
-                DeleteWorkspace(van_ws+'_mon')
+            self._delete_all(self._vanadium_ws)
 
         # Rename output workspaces
         output_workspace_names = [rename_reduction(ws_name, self._sum_files) for ws_name in self._workspace_names]
@@ -306,7 +296,6 @@ def _setup(self):
         """
         Gets algorithm properties.
         """
-
         self._output_ws = self.getPropertyValue('OutputWorkspace')
         self._data_files = self.getProperty('InputFiles').value
         self._container_data_files = self.getProperty('ContainerFiles').value
@@ -340,17 +329,10 @@ def _setup(self):
             self._ipf_filename = os.path.join(config['instrumentDefinition.directory'], self._ipf_filename)
         logger.information('IPF filename is: %s' % self._ipf_filename)
 
+        if len(self._data_files) == 1:
+            logger.warning('SumFiles options has no effect when only one file is provided')
         # Only enable sum files if we actually have more than one file
-        sum_files = self.getProperty('SumFiles').value
-        self._sum_files = False
-
-        if sum_files:
-            num_raw_files = len(self._data_files)
-            if num_raw_files > 1:
-                self._sum_files = True
-                logger.information('Summing files enabled (have %d files)' % num_raw_files)
-            else:
-                logger.information('SumFiles options is ignored when only one file is provided')
+        self._sum_files = self.getProperty('SumFiles').value
 
     def _apply_calibration(self):
         """
@@ -388,6 +370,19 @@ def _load_and_scale_container(self, scale_factor, load_opts):
                       Factor=scale_factor,
                       Operation='Multiply')
 
+    def _delete_all(self, workspace_names):
+        """
+        Deletes the workspaces with the specified names and their associated
+        monitor workspaces.
+
+        :param workspace_names: The names of the workspaces to delete.
+        """
+
+        for workspace_name in workspace_names:
+            DeleteWorkspace(workspace_name)
+
+            if mtd.doesExist(workspace_name + "_mon"):
+                DeleteWorkspace(workspace_name + '_mon')
 
 # ------------------------------------------------------------------------------
 

Framework/PythonInterface/plugins/algorithms/WorkflowAlgorithms/OSIRISDiffractionReduction.py

@@ -394,8 +394,9 @@ def validateInputs(self):
 
         num_samples = len(self._sample_runs)
         num_vanadium = len(self._vanadium_runs)
-        if num_samples != num_vanadium:
-            run_num_mismatch = 'You must input the same number of sample and vanadium runs'
+
+        if num_samples > num_vanadium:
+            run_num_mismatch = 'You must input at least as many vanadium files as sample files'
             issues['Sample'] = run_num_mismatch
             issues['Vanadium'] = run_num_mismatch
         if self._container_files:

Framework/PythonInterface/test/python/plugins/algorithms/WorkflowAlgorithms/ISISIndirectDiffractionReductionTest.py

@@ -5,6 +5,7 @@
 import unittest
 from mantid.simpleapi import *
 from mantid.api import *
+from mantid.kernel import config
 
 
 class ISISIndirectDiffractionReductionTest(unittest.TestCase):
@@ -73,23 +74,26 @@ def test_sum_files(self):
         """
         Test summing multiple runs.
         """
+        cs = FileFinder.Instance().getCaseSensitive()
 
-        wks = ISISIndirectDiffractionReduction(InputFiles=['IRS26176.RAW', 'IRS26173.RAW'],
+        FileFinder.Instance().setCaseSensitive(False)
+        wks = ISISIndirectDiffractionReduction(InputFiles=['26173-26176'],
                                                SumFiles=True,
                                                Instrument='IRIS',
                                                Mode='diffspec',
                                                SpectraRange=[105, 112])
+        FileFinder.Instance().setCaseSensitive(cs)
 
         self.assertTrue(isinstance(wks, WorkspaceGroup), 'Result workspace should be a workspace group.')
         self.assertEqual(len(wks), 1)
-        self.assertEqual(wks.getNames()[0], 'iris26176_multi_diffspec_red')
+        self.assertEqual(wks.getNames()[0], 'iris26173_multi_diffspec_red')
 
         red_ws = wks[0]
         self.assertEqual(red_ws.getAxis(0).getUnit().unitID(), 'dSpacing')
         self.assertEqual(red_ws.getNumberHistograms(), 1)
 
         self.assertTrue('multi_run_numbers' in red_ws.getRun())
-        self.assertEqual(red_ws.getRun().get('multi_run_numbers').value, '26176,26173')
+        self.assertEqual(red_ws.getRun().get('multi_run_numbers').value, '26173,26174,26175,26176')
 
     def test_grouping_individual(self):
         """

Testing/Data/UnitTest/IRS26174.RAW.md5

@@ -0,0 +1 @@
+94e0fbf798a1b3c3d8718dfe4ebcaab3

Testing/Data/UnitTest/IRS26175.RAW.md5

@@ -0,0 +1 @@
+019aa1211f82d2fc383dcd64e8679bb9

docs/source/release/v3.11.0/indirect_inelastic.rst

@@ -36,18 +36,20 @@ Elwin
 Bugfixes
 --------
 - Save Result now writes to file the temperature-dependent elastic intensity normalized to the lowest temperature.
-- Added 'ExtractMembers' property to ConvolutionFitSequential algorithm - this allows for extracting the members of the
-  convolution fitting into their own workspaces.
 
 ConvFit
 ~~~~~~~
 
+Improvements
+------------
+- Added 'ExtractMembers' property to ConvolutionFitSequential algorithm - this allows for extracting the members of the
+  convolution fitting into their own workspaces.
+
 Bugfixes
 --------
 - Correct treatment of the resolution function: convolve sample and resolution spectra with same momentum transfer.
 - Property to pass the workspace index added to :ref:`algm-ConvolutionFitSequential`.
 
-
 MSDFit
 ~~~~~~
 
@@ -82,5 +84,10 @@ Bugfixes
 - An issue has been fixed in :ref:`algm-IndirectILLEnergyTransfer` when handling the data with mirror sense, that have shifted 0 monitor counts in the left and right wings. This was causing the left and right workspaces to have different x-axis binning and to fail to sum during the unmirroring step. 
 - An issue has been fixed in :ref:`algm-IndirectILLReductionFWS` when the scaling of the data after vanadium calibration was not applied.
 - :ref:`algm-CalculateSampleTransmission` now divides by the tabulated wavelength when calculating the absorption cross section.
+- The Sum Files option in the Indirect Diffraction Reduction interface now allows for correctly corresponding each sum of
+  sample runs defined with a range (e.g. A-B, where A and B are run numbers) to the corresponding vanadium run, dependent on D-Range.
+- The 'Sample Runs' field in the Indirect Diffraction Interface now recognizes 3 operators: '-', '+', ':'. The '-' operator is used
+  to supply a given range of runs and sum them when SumFiles is checked. The '+' operator is used to supply a given list of runs and
+  sum when SumFiles is checked. The ':' operator is used to supply a range of runs, which will never be summed.
 
 `Full list of changes on GitHub <http://github.com/mantidproject/mantid/pulls?q=is%3Apr+milestone%3A%22Release+3.11%22+is%3Amerged+label%3A%22Component%3A+Indirect+Inelastic%22>`_

qt/scientific_interfaces/Indirect/IndirectDiffractionReduction.cpp

@@ -112,6 +112,14 @@ void IndirectDiffractionReduction::run() {
     showInformationBox("Sample files input is invalid.");
     return;
   }
+
+  if (mode == "diffspec" && m_uiForm.ckUseVanadium->isChecked() &&
+      m_uiForm.rfVanFile_only->getFilenames().isEmpty()) {
+    showInformationBox("Use Vanadium File checked but no vanadium files "
+                       "have been supplied.");
+    return;
+  }
+
   if (instName == "OSIRIS") {
     if (mode == "diffonly") {
       if (!validateVanCal()) {
@@ -145,7 +153,10 @@ void IndirectDiffractionReduction::algorithmComplete(bool error) {
   // Handles completion of the diffraction algorithm chain
   disconnect(m_batchAlgoRunner, 0, this, SLOT(algorithmComplete(bool)));
 
-  deleteGroupingWorkspace();
+  // Delete grouping workspace, if created.
+  if (AnalysisDataService::Instance().doesExist(m_groupingWsName)) {
+    deleteGroupingWorkspace();
+  }
 
   if (error) {
     showInformationBox(
@@ -364,8 +375,7 @@ void IndirectDiffractionReduction::runGenericReduction(QString instName,
   msgDiffReduction->setProperty("LoadLogFiles",
                                 m_uiForm.ckLoadLogs->isChecked());
   msgDiffReduction->setProperty(
-      "InputFiles",
-      m_uiForm.rfSampleFiles->getFilenames().join(",").toStdString());
+      "InputFiles", m_uiForm.rfSampleFiles->getText().toStdString());
   msgDiffReduction->setProperty("SpectraRange", detRange);
   msgDiffReduction->setProperty("RebinParam", rebin.toStdString());
   msgDiffReduction->setProperty("OutputWorkspace",

qt/scientific_interfaces/Indirect/IndirectDiffractionReduction.ui

@@ -97,7 +97,7 @@
        <item row="2" column="2">
         <widget class="QCheckBox" name="ckSumFiles">
          <property name="text">
-          <string>Sum Files</string>
+          <string>Sum Sample Files</string>
          </property>
         </widget>
        </item>
@@ -201,7 +201,7 @@
            <item row="5" column="0">
             <widget class="QCheckBox" name="ckManualDRange">
              <property name="text">
-              <string>Manual dRange:</string>
+              <string>Manual dRange (Vanadium):</string>
              </property>
             </widget>
            </item>