Merge pull request #28570 from mantidproject/28551_make_polaris_pdf_lorch_filter_optional

Make Lorch Filter on Polaris PDF use of PDFFourierTransform optional

Testing/SystemTests/tests/analysis/ISIS_PowderPolarisTest.py

@@ -263,8 +263,26 @@ class TotalScatteringFilterTest(systemtesting.MantidSystemTest):
         self.assertAlmostEqual(self.pdf_output.dataY(0)[37], 0.6068334, places=3)
 
 
+class TotalScatteringLorchFilterTest(systemtesting.MantidSystemTest):
+
+    pdf_output = None
+
+    def runTest(self):
+        setup_mantid_paths()
+        # Load Focused ws
+        mantid.LoadNexus(Filename=total_scattering_input_file, OutputWorkspace='98533-Results-TOF-Grp')
+        q_lims = np.array([2.5, 3, 4, 6, 7, 3.5, 5, 7, 11, 40]).reshape((2, 5))
+        self.pdf_output = run_total_scattering('98533', True, q_lims=q_lims, lorch_filter=False)
+
+    def validate(self):
+        # Whilst total scattering is in development, the validation will avoid using reference files as they will have
+        # to be updated very frequently. In the meantime, the expected peak in the PDF at ~3.9 Angstrom will be checked.
+        # After rebin this is at X index 37
+        self.assertAlmostEqual(self.pdf_output.dataY(0)[37], 3.1153917, places=3)
+
+
 def run_total_scattering(run_number, merge_banks, q_lims=None, delta_q=None, delta_r=None, pdf_type="G(r)",
-                         freq_params=None):
+                         freq_params=None, lorch_filter=True):
     pdf_inst_obj = setup_inst_object(mode="PDF")
     return pdf_inst_obj.create_total_scattering_pdf(run_number=run_number,
                                                     merge_banks=merge_banks,
@@ -272,6 +290,7 @@ def run_total_scattering(run_number, merge_banks, q_lims=None, delta_q=None, del
                                                     delta_q=delta_q,
                                                     delta_r=delta_r,
                                                     pdf_type=pdf_type,
+                                                    lorch_filter=lorch_filter,
                                                     freq_params=freq_params)
 
 

docs/source/release/v5.1.0/diffraction.rst

@@ -18,6 +18,7 @@ Powder Diffraction
 - Polaris.create_total_scattering_pdf fourier filter can be performed using the butterworth filter by calling with `bw_order`.
 - SampleDetails.set_materials now differentiates between sample density and crystal density for converting between pdf types.
 - :ref:`LoadWAND <algm-LoadWAND>` now adds `duration` log to the workspace
+- Polaris.create_total_scattering_pdf now no longer calculates the PDF with the Lorch filter enabled by default and must be enabled.
 
 Engineering Diffraction
 -----------------------

docs/source/techniques/ISISPowder-Polaris-v1.rst

@@ -192,6 +192,7 @@ The output PDF can be customized with the following parameters:
   a PDF will be generated for each bank within the focused_workspace.
 - By calling with `delta_q` which will calculate the PDF after rebinning the Q workspace to have bin width `delta_r`.
 - By calling with `delta_r` which will calculate the PDF with bin width of `delta_q`.
+- By calling with `lorch_filter` will calculate the PDF with a Lorth Filter if set to `True`
 - By calling with `freq_params` a fourier filter will be performed on the focused signal removing any
   components from atomic distances outside of the parameters. The parameters must be given as list:
   [lower], or [lower, upper]. By default this produces a sharp cut off that can produce artifacts in

scripts/Diffraction/isis_powder/polaris.py

@@ -66,6 +66,7 @@ class Polaris(AbstractInst):
                                                   delta_r=self._inst_settings.delta_r,
                                                   delta_q=self._inst_settings.delta_q,
                                                   pdf_type=self._inst_settings.pdf_type,
+                                                  lorch_filter=self._inst_settings.lorch_filter,
                                                   freq_params=self._inst_settings.freq_params,
                                                   bw_order=self._inst_settings.bw_order)
         return pdf_output

scripts/Diffraction/isis_powder/polaris_routines/polaris_algs.py

@@ -81,7 +81,8 @@ def save_unsplined_vanadium(vanadium_ws, output_path):
 
 
 def generate_ts_pdf(run_number, focus_file_path, merge_banks=False, q_lims=None, cal_file_name=None,
-                    sample_details=None, delta_r=None, delta_q=None, pdf_type="G(r)", freq_params=None, bw_order=None):
+                    sample_details=None, delta_r=None, delta_q=None, pdf_type="G(r)", lorch_filter=None,
+                    freq_params=None, bw_order=None):
     focused_ws = _obtain_focused_run(run_number, focus_file_path)
     focused_ws = mantid.ConvertUnits(InputWorkspace=focused_ws, Target="MomentumTransfer", EMode='Elastic')
 
@@ -111,13 +112,13 @@ def generate_ts_pdf(run_number, focus_file_path, merge_banks=False, q_lims=None,
                                                    CalculateScale=False)
         fast_fourier_filter(merged_ws, freq_params=freq_params, bw_order=bw_order)
         pdf_output = mantid.PDFFourierTransform(Inputworkspace="merged_ws", InputSofQType="S(Q)-1", PDFType=pdf_type,
-                                                Filter=True, DeltaR=delta_r,
+                                                Filter=lorch_filter, DeltaR=delta_r,
                                                 rho0=sample_details.material_object.crystal_density)
     else:
         for ws in focused_ws:
             fast_fourier_filter(ws, freq_params=freq_params, bw_order=bw_order)
         pdf_output = mantid.PDFFourierTransform(Inputworkspace='focused_ws', InputSofQType="S(Q)-1", PDFType=pdf_type,
-                                                Filter=True, DeltaR=delta_r,
+                                                Filter=lorch_filter, DeltaR=delta_r,
                                                 rho0=sample_details.material_object.crystal_density)
         pdf_output = mantid.RebinToWorkspace(WorkspaceToRebin=pdf_output, WorkspaceToMatch=pdf_output[4],
                                              PreserveEvents=True)

scripts/Diffraction/isis_powder/polaris_routines/polaris_param_mapping.py

@@ -26,6 +26,7 @@ attr_mapping = [
     ParamMapEntry(ext_name="freq_params", int_name="freq_params", optional=True),
     ParamMapEntry(ext_name="grouping_file_name", int_name="grouping_file_name"),
     ParamMapEntry(ext_name="input_mode", int_name="input_mode", enum_class=INPUT_BATCHING),
+    ParamMapEntry(ext_name="lorch_filter", int_name="lorch_filter", optional=True),
     ParamMapEntry(ext_name="merge_banks", int_name="merge_banks", optional=True),
     ParamMapEntry(ext_name="mode", int_name="mode", enum_class=POLARIS_CHOPPER_MODES,
                   optional=True),