Merge pull request #30197 from mantidproject/d33_tof_lambda_range

ILL TOF SANS wavelength range

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

@@ -353,7 +353,7 @@ class SANSILLAutoProcess(DataProcessorAlgorithm):
                              'DefaultQBinning', 'BinningFactor',
                              'OutputBinning', 'NPixelDivision',
                              'NumberOfWedges', 'WedgeAngle', 'WedgeOffset',
-                             'AsymmetricWedges', 'IQxQyLogBinning'])
+                             'AsymmetricWedges', 'IQxQyLogBinning', 'WavelengthRange'])
 
         self.setPropertyGroup('OutputType', 'Integration Options')
         self.setPropertyGroup('CalculateResolution', 'Integration Options')
@@ -684,7 +684,8 @@ class SANSILLAutoProcess(DataProcessorAlgorithm):
                 DeltaQ=(self.deltaq[i]
                         if len(self.deltaq) == self.dimensionality
                         else self.deltaq[0]),
-                IQxQyLogBinning=self.getProperty('IQxQyLogBinning').value
+                IQxQyLogBinning=self.getProperty('IQxQyLogBinning').value,
+                WavelengthRange=self.getProperty('WavelengthRange').value
                 )
 
         # wedges ungrouping and renaming

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

@@ -7,7 +7,8 @@
 from mantid.api import PythonAlgorithm, MatrixWorkspaceProperty, WorkspaceUnitValidator, WorkspaceGroupProperty, \
     PropertyMode, MatrixWorkspace, NumericAxis
 from mantid.kernel import EnabledWhenProperty, FloatArrayProperty, Direction, StringListValidator, \
-    IntBoundedValidator, FloatBoundedValidator, PropertyCriterion, LogicOperator
+    IntBoundedValidator, FloatBoundedValidator, PropertyCriterion, LogicOperator, FloatArrayOrderedPairsValidator, \
+    FloatArrayLengthValidator, CompositeValidator
 from mantid.simpleapi import *
 from MildnerCarpenter import *
 import numpy as np
@@ -20,6 +21,7 @@ class SANSILLIntegration(PythonAlgorithm):
     _output_type = ''
     _resolution = ''
     _masking_criterion = ''
+    _lambda_range = []
 
     def category(self):
         return 'ILL\\SANS'
@@ -152,27 +154,39 @@ class SANSILLIntegration(PythonAlgorithm):
         self.setPropertyGroup('MaxQxy', 'I(Qx,Qy) Options')
         self.setPropertyGroup('DeltaQ', 'I(Qx,Qy) Options')
         self.setPropertyGroup('IQxQyLogBinning', 'I(Qx,Qy) Options')
-
-        self.declareProperty(name='BinMaskingCriteria', defaultValue='',
-                             doc='Criteria to mask bins, used for TOF mode,'
-                                 ' for example to discard high and low lambda ranges;'
-                                 'see MaskBinsIf algorithm for details.')
-
         self.declareProperty(WorkspaceGroupProperty('PanelOutputWorkspaces', '',
                                                     direction=Direction.Output,
                                                     optional=PropertyMode.Optional),
                              doc='The name of the output workspace group for detector panels.')
         self.setPropertyGroup('PanelOutputWorkspaces', 'I(Q) Options')
 
+        lambda_range_validator = CompositeValidator()
+        lambda_range_validator.add(FloatArrayOrderedPairsValidator())
+        lambda_range_validator.add(FloatArrayLengthValidator(2))
+        self.declareProperty(FloatArrayProperty('WavelengthRange', [1., 10.], validator=lambda_range_validator),
+                             doc='Wavelength range [Angstrom] to be used in integration (TOF only).')
+
     def PyExec(self):
         self._input_ws = self.getPropertyValue('InputWorkspace')
         self._output_type = self.getPropertyValue('OutputType')
         self._resolution = self.getPropertyValue('CalculateResolution')
         self._output_ws = self.getPropertyValue('OutputWorkspace')
-        self._masking_criterion = self.getPropertyValue('BinMaskingCriteria')
-        if self._masking_criterion:
-            MaskBinsIf(InputWorkspace=self._input_ws, OutputWorkspace=self._input_ws+'_masked', Criterion=self._masking_criterion)
-            self._input_ws = self._input_ws+'_masked'
+        self._lambda_range = self.getProperty('WavelengthRange').value
+        is_tof = mtd[self._input_ws].getRun().getLogData('tof_mode').value == 'TOF' # D33 only
+        if is_tof:
+            cut_input_ws = self._input_ws+'_cut'
+            CropWorkspaceRagged(InputWorkspace=self._input_ws,
+                                OutputWorkspace=cut_input_ws,
+                                XMin=self._lambda_range[0],
+                                XMax=self._lambda_range[1])
+            self._input_ws = cut_input_ws
+            # re-calculate the Q-range after lambda cut
+            CalculateDynamicRange(Workspace=self._input_ws,
+                                  ComponentNames=['back_detector',
+                                                  'front_detector_right',
+                                                  'front_detector_left',
+                                                  'front_detector_top',
+                                                  'front_detector_bottom'])
         self._integrate(self._input_ws, self._output_ws)
         self.setProperty('OutputWorkspace', self._output_ws)
         panels_out_ws = self.getPropertyValue('PanelOutputWorkspaces')
@@ -189,6 +203,8 @@ class SANSILLIntegration(PythonAlgorithm):
                 panel_outputs.append(out_ws)
             GroupWorkspaces(InputWorkspaces=panel_outputs, OutputWorkspace=panels_out_ws)
             self.setProperty('PanelOutputWorkspaces', mtd[panels_out_ws])
+        if is_tof:
+            DeleteWorkspace(self._input_ws)
 
     def _integrate(self, in_ws, out_ws, panel=None):
         if self._output_type == 'I(Q)' or self._output_type == 'I(Phi,Q)':

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

@@ -102,7 +102,7 @@ class SANSILLIntegrationTest(unittest.TestCase):
         # TOF resolution is not yet implemented
         SANSILLIntegration(InputWorkspace='sample', OutputWorkspace='iq')
         self._check_output(mtd['iq'])
-        self.assertEqual(mtd['iq'].blocksize(), 217)
+        self.assertEqual(mtd['iq'].blocksize(), 162)
 
     def _check_output(self, ws, spectra = 1):
         self.assertTrue(ws)

Testing/SystemTests/tests/framework/SANSILLReductionTest.py

@@ -23,7 +23,8 @@ class ILL_D11_Test(systemtesting.MantidSystemTest):
         mtd.clear()
 
     def validate(self):
-        self.tolerance = 1e-5
+        self.tolerance = 1e-3
+        self.tolerance_is_rel_err = True
         self.disableChecking = ['Instrument']
         return ['iq', 'ILL_SANS_D11_IQ.nxs']
 
@@ -83,7 +84,8 @@ class ILL_D22_Test(systemtesting.MantidSystemTest):
         mtd.clear()
 
     def validate(self):
-        self.tolerance = 1e-5
+        self.tolerance = 1e-3
+        self.tolerance_is_rel_err = True
         self.disableChecking = ['Instrument']
         return ['iq', 'ILL_SANS_D22_IQ_v2.nxs']
 
@@ -144,7 +146,8 @@ class ILL_D33_VTOF_Test(systemtesting.MantidSystemTest):
         mtd.clear()
 
     def validate(self):
-        self.tolerance = 1e-4
+        self.tolerance = 1e-3
+        self.tolerance_is_rel_err = True
         self.disableChecking = ['Instrument']
         return ['iq', 'ILL_SANS_D33_VTOF_IQ.nxs']
 
@@ -169,8 +172,7 @@ class ILL_D33_VTOF_Test(systemtesting.MantidSystemTest):
         SANSILLReduction(Run='093410', ProcessAs='Sample', BeamInputWorkspace='beam', TransmissionInputWorkspace='str',
                          ContainerInputWorkspace='can', MaskedInputWorkspace='mask', OutputWorkspace='sample', FluxInputWorkspace='flux')
         # I(Q)
-        SANSILLIntegration(InputWorkspace='sample', OutputBinning='0.005,-0.1,1',
-                           OutputWorkspace='iq', BinMaskingCriteria='x<1 || x>10')
+        SANSILLIntegration(InputWorkspace='sample', OutputBinning='0.005,-0.1,1', OutputWorkspace='iq')
 
 
 class ILL_D33_LTOF_Test(systemtesting.MantidSystemTest):
@@ -188,7 +190,8 @@ class ILL_D33_LTOF_Test(systemtesting.MantidSystemTest):
         mtd.clear()
 
     def validate(self):
-        self.tolerance = 1e-5
+        self.tolerance = 1e-3
+        self.tolerance_is_rel_err = True
         self.disableChecking = ['Instrument']
         return ['iq', 'ILL_SANS_D33_LTOF_IQ.nxs']
 
@@ -214,8 +217,7 @@ class ILL_D33_LTOF_Test(systemtesting.MantidSystemTest):
                          ContainerInputWorkspace='can', MaskedInputWorkspace='mask', OutputWorkspace='sample', FluxInputWorkspace='flux')
 
         # I(Q)
-        SANSILLIntegration(InputWorkspace='sample', OutputBinning='0.005,-0.1,1',
-                           OutputWorkspace='iq', BinMaskingCriteria='x<1 || x>10')
+        SANSILLIntegration(InputWorkspace='sample', OutputBinning='0.005,-0.1,1', OutputWorkspace='iq')
 
 
 class ILL_D33_Test(systemtesting.MantidSystemTest):
@@ -234,6 +236,7 @@ class ILL_D33_Test(systemtesting.MantidSystemTest):
 
     def validate(self):
         self.tolerance = 1e-3
+        self.tolerance_is_rel_err = True
         self.disableChecking = ['Instrument']
         return ['iq', 'ILL_SANS_D33_IQ.nxs']
 

Testing/SystemTests/tests/framework/reference/ILL_SANS_D33_IQ.nxs.md5

-b2736c2cb28e09bf50bb8e8ef4c9363f
+1bca86d19953d25aff9f7760152ca1ee

Testing/SystemTests/tests/framework/reference/ILL_SANS_D33_LTOF_IQ.nxs.md5

-91857b64e5158f9cd37fc283d546c111
+cf34cccaef9056684cc7260069cde554

Testing/SystemTests/tests/framework/reference/ILL_SANS_D33_VTOF_IQ.nxs.md5

-0a71d5f25a650b287e594221cccfe662
+7c281c94d46eaad721e672db3de4eef5

docs/source/release/v6.0.0/sans.rst

@@ -8,8 +8,6 @@ SANS Changes
 Improvements
 ############
 
-- Add support for D11, D16, D22 and D33 in the :ref:`MaskBTP <algm-MaskBTP>` algorithm.
-
 .. warning:: **Developers:** Sort changes under appropriate heading
     putting new features at the top of the section, followed by
     improvements, followed by bug fixes.
@@ -20,15 +18,17 @@ Algorithms and instruments
 Improvements
 ############
 
- - Added instrument definitions for the two new PSD based multi-panel SANS instruments D11B and D22B at the ILL.
- - In :ref:`SANSILLAutoProcess <algm-SANSILLAutoProcess>`, the beam radius can be different for each distance.
-   A new parameter, TransmissionBeamRadius, has been added to set the beam radius for transmission experiments.
-   The default value of all beam radii is now 0.1m.
- - With :ref:`SANSILLAutoProcess <algm-SANSILLAutoProcess>`, if sample thickness is set to -1, the algorithm will try to get it
-   from the nexus file.
- - With :ref:`SANSILLAutoProcess <algm-SANSILLAutoProcess>`, the output workspace will get its title from the nexus file.
- - The Rectangle option for :ref:`SolidAngle <algm-SolidAngle>` is now supported for ILL's D22 and D33.
- - Add loader and MaskBTP support for D11B and D22B.
+- Added instrument definitions for the two new PSD based multi-panel SANS instruments D11B and D22B at the ILL.
+- Added support for D11, D16, D22 and D33 in the :ref:`MaskBTP <algm-MaskBTP>` algorithm.
+- Several improvements have been done in ILL SANS suite :ref:`SANSILLAutoProcess <algm-SANSILLAutoProcess>`:
+    - The beam radius can be different for each distance.
+    - A new parameter, TransmissionBeamRadius, has been added to set the beam radius for transmission measurements.
+    - The default value of all the beam radii is now 0.1m.
+    - If sample thickness is set to -1, the algorithm will try to get it from the nexus file itself.
+    - The output workspace will get its title from the nexus file.
+    - WavelengthRange is exposed to the algorithm, which is crucial for TOF reduction.
+- The Rectangle option for :ref:`SolidAngle <algm-SolidAngle>` is now supported for ILL's D22 and D33.
+- Added loader and MaskBTP support for D11B and D22B.
 
 Bugfixes
 ########

scripts/Interface/ui/drill/model/configurations.py

@@ -164,7 +164,8 @@ class RundexSettings(object):
                 "MaxQxy",
                 "DeltaQ",
                 "IQxQyLogBinning",
-                "OutputPanels"
+                "OutputPanels",
+                "WavelengthRange"
                 ],
             REFL_POL : [
                 "PolarizationEfficiencyFile",