Merge pull request #13253 from mantidproject/13109_ISISIndirectEnergyTransfer_set_efixed

Allow the efixed option in ISIS Energy Transfer to actually set the efixed

Code/Mantid/Framework/PythonInterface/plugins/algorithms/WorkflowAlgorithms/ISISIndirectEnergyTransfer.py

-#pylint: disable=invalid-name,attribute-defined-outside-init,too-many-instance-attributes,too-many-branches,no-init,deprecated-module
+#pylint: disable=invalid-name,too-many-instance-attributes,too-many-branches,no-init,deprecated-module
 from mantid.kernel import *
 from mantid.api import *
 from mantid.simpleapi import *
@@ -14,6 +14,32 @@ _elems_or_none = lambda l: l if len(l) != 0 else None
 
 class ISISIndirectEnergyTransfer(DataProcessorAlgorithm):
 
+    _chopped_data = None
+    _data_files = None
+    _load_logs = None
+    _calibration_ws = None
+    _instrument_name = None
+    _analyser = None
+    _reflection = None
+    _efixed = None
+    _spectra_range = None
+    _background_range = None
+    _rebin_string = None
+    _detailed_balance = None
+    _scale_factor = None
+    _fold_multiple_frames = None
+    _grouping_method = None
+    _grouping_ws = None
+    _grouping_map_file = None
+    _output_x_units = None
+    _plot_type = None
+    _save_formats = None
+    _output_ws = None
+    _sum_files = None
+    _ipf_filename = None
+    _workspace_names = None
+
+
     def category(self):
         return 'Workflow\\Inelastic;PythonAlgorithms;Inelastic'
 
@@ -39,22 +65,31 @@ class ISISIndirectEnergyTransfer(DataProcessorAlgorithm):
                              doc='Workspace contining calibration data')
 
         # Instrument configuration properties
-        self.declareProperty(name='Instrument', defaultValue='', doc='Instrument used during run.',
-                             validator=StringListValidator(['IRIS', 'OSIRIS', 'TOSCA', 'TFXA']))
-        self.declareProperty(name='Analyser', defaultValue='', doc='Analyser bank used during run.',
-                             validator=StringListValidator(['graphite', 'mica', 'fmica']))
-        self.declareProperty(name='Reflection', defaultValue='', doc='Reflection number for instrument setup during run.',
-                             validator=StringListValidator(['002', '004', '006']))
+        self.declareProperty(name='Instrument', defaultValue='',
+                             validator=StringListValidator(['IRIS', 'OSIRIS', 'TOSCA', 'TFXA']),
+                             doc='Instrument used during run.')
+        self.declareProperty(name='Analyser', defaultValue='',
+                             validator=StringListValidator(['graphite', 'mica', 'fmica']),
+                             doc='Analyser bank used during run.')
+        self.declareProperty(name='Reflection', defaultValue='',
+                             validator=StringListValidator(['002', '004', '006']),
+                             doc='Reflection number for instrument setup during run.')
+
+        self.declareProperty(name='Efixed', defaultValue=Property.EMPTY_DBL,
+                             validator=FloatBoundedValidator(0.0),
+                             doc='Overrides the default Efixed value for the analyser/reflection selection.')
 
         self.declareProperty(IntArrayProperty(name='SpectraRange', values=[0, 1],
                                               validator=IntArrayMandatoryValidator()),
                              doc='Comma separated range of spectra number to use.')
         self.declareProperty(FloatArrayProperty(name='BackgroundRange'),
                              doc='Range of background to subtact from raw data in time of flight.')
-        self.declareProperty(name='RebinString', defaultValue='', doc='Rebin string parameters.')
+        self.declareProperty(name='RebinString', defaultValue='',
+                             doc='Rebin string parameters.')
         self.declareProperty(name='DetailedBalance', defaultValue=Property.EMPTY_DBL,
                              doc='')
-        self.declareProperty(name='ScaleFactor', defaultValue=1.0, doc='Factor by which to scale result.')
+        self.declareProperty(name='ScaleFactor', defaultValue=1.0,
+                             doc='Factor by which to scale result.')
         self.declareProperty(name='FoldMultipleFrames', defaultValue=True,
                              doc='Folds multiple framed data sets into a single workspace.')
 
@@ -66,15 +101,20 @@ class ISISIndirectEnergyTransfer(DataProcessorAlgorithm):
                                                direction=Direction.Input,
                                                optional=PropertyMode.Optional),
                              doc='Workspace containing spectra grouping.')
-        self.declareProperty(FileProperty('MapFile', '', action=FileAction.OptionalLoad, extensions=['.map']),
+        self.declareProperty(FileProperty('MapFile', '',
+                                          action=FileAction.OptionalLoad,
+                                          extensions=['.map']),
                              doc='Workspace containing spectra grouping.')
 
         # Output properties
-        self.declareProperty(name='UnitX', defaultValue='DeltaE', doc='X axis units for the result workspace.',
-                             validator=StringListValidator(['DeltaE', 'DeltaE_inWavenumber']))
-        self.declareProperty(StringArrayProperty(name='SaveFormats'), doc='Comma seperated list of save formats')
-        self.declareProperty(name='Plot', defaultValue='None', doc='Type of plot to output after reduction.',
-                             validator=StringListValidator(['None', 'Spectra', 'Contour', 'Both']))
+        self.declareProperty(name='UnitX', defaultValue='DeltaE',
+                             validator=StringListValidator(['DeltaE', 'DeltaE_inWavenumber']),
+                             doc='X axis units for the result workspace.')
+        self.declareProperty(StringArrayProperty(name='SaveFormats'),
+                             doc='Comma seperated list of save formats')
+        self.declareProperty(name='Plot', defaultValue='None',
+                             validator=StringListValidator(['None', 'Spectra', 'Contour', 'Both']),
+                             doc='Type of plot to output after reduction.')
 
         self.declareProperty(WorkspaceGroupProperty('OutputWorkspace', '',
                                                     direction=Direction.Output),
@@ -99,11 +139,11 @@ class ISISIndirectEnergyTransfer(DataProcessorAlgorithm):
 
         self._setup()
         self._workspace_names, self._chopped_data = load_files(self._data_files,
-                                                              self._ipf_filename,
-                                                              self._spectra_range[0],
-                                                              self._spectra_range[1],
-                                                              self._sum_files,
-                                                              self._load_logs)
+                                                               self._ipf_filename,
+                                                               self._spectra_range[0],
+                                                               self._spectra_range[1],
+                                                               self._sum_files,
+                                                               self._load_logs)
 
         for c_ws_name in self._workspace_names:
             is_multi_frame = isinstance(mtd[c_ws_name], WorkspaceGroup)
@@ -122,6 +162,14 @@ class ISISIndirectEnergyTransfer(DataProcessorAlgorithm):
 
             # Process workspaces
             for ws_name in workspaces:
+                # Set Efixed if given to algorithm
+                if self._efixed != Property.EMPTY_DBL:
+                    SetInstrumentParameter(Workspace=ws_name,
+                                           ComponentName=self._analyser,
+                                           ParameterName='Efixed',
+                                           ParameterType='Number',
+                                           Value=str(self._efixed))
+
                 monitor_ws_name = ws_name + '_mon'
 
                 # Process monitor
@@ -283,6 +331,10 @@ class ISISIndirectEnergyTransfer(DataProcessorAlgorithm):
                 issues['SaveFormats'] = '%s is not a valid save format' % format_name
                 break
 
+        efixed = self.getProperty('Efixed').value
+        if efixed != Property.EMPTY_DBL and instrument_name not in ['IRIS', 'OSIRIS']:
+            issues['Efixed'] = 'Can only override Efixed on IRIS and OSIRIS'
+
         return issues
 
 
@@ -300,6 +352,7 @@ class ISISIndirectEnergyTransfer(DataProcessorAlgorithm):
         self._instrument_name = self.getPropertyValue('Instrument')
         self._analyser = self.getPropertyValue('Analyser')
         self._reflection = self.getPropertyValue('Reflection')
+        self._efixed = self.getProperty('Efixed').value
 
         self._spectra_range = self.getProperty('SpectraRange').value
         self._background_range = _elems_or_none(self.getProperty('BackgroundRange').value)

Code/Mantid/Framework/PythonInterface/test/python/plugins/algorithms/ISISIndirectEnergyTransferTest.py

@@ -288,5 +288,46 @@ class ISISIndirectEnergyTransferTest(unittest.TestCase):
                           GroupingMethod='Workspace')
 
 
+    def test_reduction_with_manual_efixed(self):
+        """
+        Sanity test to ensure a reduction with a manual Efixed value completes.
+        """
+
+        wks = ISISIndirectEnergyTransfer(InputFiles=['IRS26176.RAW'],
+                                         Instrument='IRIS',
+                                         Analyser='graphite',
+                                         Reflection='002',
+                                         SpectraRange=[3, 53],
+                                         Efixed=1.9)
+
+        self.assertTrue(isinstance(wks, WorkspaceGroup), 'Result workspace should be a workspace group.')
+        self.assertEqual(wks.getNames()[0], 'IRS26176_graphite002_red')
+
+        red_ws = wks.getItem(0)
+        self.assertEqual(red_ws.getNumberHistograms(), 51)
+
+
+    def test_reduction_with_manual_efixed_same_as_default(self):
+        """
+        Sanity test to ensure that manually setting the default Efixed value
+        gives the same results as not providing it.
+        """
+
+        ref = ISISIndirectEnergyTransfer(InputFiles=['IRS26176.RAW'],
+                                         Instrument='IRIS',
+                                         Analyser='graphite',
+                                         Reflection='002',
+                                         SpectraRange=[3, 53])
+
+        wks = ISISIndirectEnergyTransfer(InputFiles=['IRS26176.RAW'],
+                                         Instrument='IRIS',
+                                         Analyser='graphite',
+                                         Reflection='002',
+                                         SpectraRange=[3, 53],
+                                         Efixed=1.845)
+
+        self.assertTrue(CheckWorkspacesMatch(ref, wks), 'Success!')
+
+
 if __name__ == '__main__':
     unittest.main()

Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ISISEnergyTransfer.ui

@@ -107,22 +107,19 @@
      </property>
      <layout class="QHBoxLayout" name="horizontalLayout">
       <item>
-       <widget class="QLabel" name="lbEFixed">
+       <widget class="QLabel" name="lbEfixed">
         <property name="text">
-         <string>Efixed value:</string>
-        </property>
-        <property name="buddy">
-         <cstring>leEfixed</cstring>
+         <string>Efixed:</string>
         </property>
        </widget>
       </item>
       <item>
-       <widget class="QLineEdit" name="leEfixed">
-        <property name="enabled">
-         <bool>false</bool>
+       <widget class="QDoubleSpinBox" name="spEfixed">
+        <property name="decimals">
+         <number>4</number>
         </property>
-        <property name="toolTip">
-         <string>Value of Efixed for conversion from time to energy.</string>
+        <property name="singleStep">
+         <double>0.100000000000000</double>
         </property>
        </widget>
       </item>
@@ -963,7 +960,7 @@
   <tabstop>ckSumFiles</tabstop>
   <tabstop>ckLoadLogFiles</tabstop>
   <tabstop>ckUseCalib</tabstop>
-  <tabstop>leEfixed</tabstop>
+  <tabstop>spEfixed</tabstop>
   <tabstop>spSpectraMin</tabstop>
   <tabstop>spSpectraMax</tabstop>
   <tabstop>cbGroupingOptions</tabstop>

Code/Mantid/docs/source/interfaces/Indirect_DataReduction.rst

@@ -79,6 +79,11 @@ Sum Files
 Load Log Files
   If selected the sample logs will be laoded from each of the run files.
 
+Efixed
+  This option allows you to override the default fixed final energy for the
+  analyser and reflection number setting. This can be useful in correcting an
+  offset peak caused by the sample being slightly out of centre.
+
 Grouping
   Provides option of how data should be grouped.