diff --git a/scripts/Diffraction/isis_powder/polaris.py b/scripts/Diffraction/isis_powder/polaris.py
index 71b9d40ab17eac5c7c00f623508af26bdf634f3c..2196abb39bae6e281bc064496e009e2c201ef73f 100644
--- a/scripts/Diffraction/isis_powder/polaris.py
+++ b/scripts/Diffraction/isis_powder/polaris.py
@@ -53,9 +53,12 @@ class Polaris(AbstractInst):
# Generate pdf
run_details = self._get_run_details(self._inst_settings.run_number)
focus_file_path = self._generate_out_file_paths(run_details)["nxs_filename"]
+ run_details = self._get_run_details(run_number_string=self._inst_settings.run_number)
pdf_output = polaris_algs.generate_ts_pdf(run_number=self._inst_settings.run_number,
focus_file_path=focus_file_path,
- merge_banks=self._inst_settings.merge_banks)
+ merge_banks=self._inst_settings.merge_banks,
+ q_lims=self._inst_settings.q_lims,
+ grouping_file_path=run_details.grouping_file_path)
return pdf_output
def set_sample_details(self, **kwargs):
diff --git a/scripts/Diffraction/isis_powder/polaris_routines/polaris_algs.py b/scripts/Diffraction/isis_powder/polaris_routines/polaris_algs.py
index 89264ec8115398cae24930347bc77fddfb3f4dac..b1a1fa5047bde06ece31651032d9648307d73736 100644
--- a/scripts/Diffraction/isis_powder/polaris_routines/polaris_algs.py
+++ b/scripts/Diffraction/isis_powder/polaris_routines/polaris_algs.py
@@ -79,11 +79,41 @@ def save_unsplined_vanadium(vanadium_ws, output_path):
mantid.DeleteWorkspace(converted_group)
-def generate_ts_pdf(run_number, focus_file_path, merge_banks=False):
+def generate_ts_pdf(run_number, focus_file_path, merge_banks=False, instrument=None, q_lims=None,
+ grouping_file_path=None):
focused_ws = _obtain_focused_run(run_number, focus_file_path)
pdf_output = mantid.ConvertUnits(InputWorkspace=focused_ws.name(), Target="MomentumTransfer")
+
if merge_banks:
- raise RuntimeError("Merging banks is currently not supported")
+ placzek_self_scattering = mantid.CalculatePlaczekSelfScattering(InputWorkspace=pdf_output)
+ pdf_output = mantid.Subtract(LHSWorkspace=pdf_output, RHSWorkspace=placzek_self_scattering)
+
+ pdf_output = mantid.DiffractionFocussing(InputWorkspace=pdf_output,
+ GroupingFileName=grouping_file_path)
+ pdf_output = mantid.MatchSpectra(InputWorkspace=pdf_output, ReferenceSpectrum=1)
+ if type(q_lims) == str:
+ q_min = []
+ q_max = []
+ try:
+ with open(q_lims, 'r') as f:
+ line_list = [line.rstrip('\n') for line in f]
+ for line in line_list[:-1]:
+ value_list = line.split()
+ q_min.append(value_list[2])
+ q_max.append(value_list[3])
+ except IOError:
+ raise RuntimeError("q_lims is not valid")
+ elif type(q_lims) == list:
+ q_min = q_lims[0, :]
+ q_max = q_lims[1, :]
+ else:
+ raise RuntimeError("q_lims is not valid")
+ pdf_x_array = pdf_output.readX()
+ bin_width = pdf_x_array[1] - pdf_x_array[0]
+ pdf_output = mantid.CropWorkspaceRagged(InputWorkspace=pdf_output, XMin=q_min, XMax=q_max)
+ pdf_output = mantid.Rebin(InputWorkspace=pdf_output, Params=[q_min, bin_width, q_max])
+ pdf_output = mantid.SumSpectra(InputWorkspace=pdf_output, WeightedSum=True)
+
pdf_output = mantid.PDFFourierTransform(Inputworkspace=pdf_output, InputSofQType="S(Q)", PDFType="G(r)",
Filter=True)
pdf_output = mantid.RebinToWorkspace(WorkspaceToRebin=pdf_output, WorkspaceToMatch=pdf_output[4],
diff --git a/scripts/Diffraction/isis_powder/routines/calibrate.py b/scripts/Diffraction/isis_powder/routines/calibrate.py
index 8e211edf8faf15ae673694bc78c3eee178bdb787..a5a238c9c0aa680d36ece2eb2deb85cede8e743e 100644
--- a/scripts/Diffraction/isis_powder/routines/calibrate.py
+++ b/scripts/Diffraction/isis_powder/routines/calibrate.py
@@ -47,28 +47,33 @@ def create_van(instrument, run_details, absorb):
CalibrationFile=run_details.offset_file_path)
solid_angle = instrument.get_solid_angle_corrections(run_details.run_number, run_details)
if solid_angle:
- aligned_ws = mantid.Divide(LHSWorkspace=aligned_ws,RHSWorkspace=solid_angle)
+ aligned_ws = mantid.Divide(LHSWorkspace=aligned_ws, RHSWorkspace=solid_angle)
mantid.DeleteWorkspace(solid_angle)
- focused_vanadium = mantid.DiffractionFocussing(InputWorkspace=aligned_ws,
- GroupingFileName=run_details.grouping_file_path)
- focused_spectra = common.extract_ws_spectra(focused_vanadium)
- focused_spectra = instrument._crop_van_to_expected_tof_range(focused_spectra)
+ if instrument._inst_settings.mode != 'PDF':
+ focused_vanadium = mantid.DiffractionFocussing(InputWorkspace=aligned_ws,
+ GroupingFileName=run_details.grouping_file_path)
- d_spacing_group, tof_group = instrument._output_focused_ws(processed_spectra=focused_spectra,
- run_details=run_details)
+ focused_spectra = common.extract_ws_spectra(focused_vanadium)
+ focused_spectra = instrument._crop_van_to_expected_tof_range(focused_spectra)
- _create_vanadium_splines(focused_spectra, instrument, run_details)
+ d_spacing_group, tof_group = instrument._output_focused_ws(processed_spectra=focused_spectra,
+ run_details=run_details)
- common.keep_single_ws_unit(d_spacing_group=d_spacing_group, tof_group=tof_group,
- unit_to_keep=instrument._get_unit_to_keep())
+ _create_vanadium_splines(focused_spectra, instrument, run_details)
- common.remove_intermediate_workspace(corrected_van_ws)
- common.remove_intermediate_workspace(aligned_ws)
- common.remove_intermediate_workspace(focused_vanadium)
- common.remove_intermediate_workspace(focused_spectra)
+ common.keep_single_ws_unit(d_spacing_group=d_spacing_group, tof_group=tof_group,
+ unit_to_keep=instrument._get_unit_to_keep())
- return d_spacing_group
+ common.remove_intermediate_workspace(corrected_van_ws)
+ common.remove_intermediate_workspace(aligned_ws)
+ common.remove_intermediate_workspace(focused_vanadium)
+ common.remove_intermediate_workspace(focused_spectra)
+
+ return d_spacing_group
+ else:
+ common.remove_intermediate_workspace(corrected_van_ws)
+ return aligned_ws
def _create_vanadium_splines(focused_spectra, instrument, run_details):
diff --git a/scripts/Diffraction/isis_powder/routines/focus.py b/scripts/Diffraction/isis_powder/routines/focus.py
index 8f59f2796566a0c2a7aa673b58f3ca5fa135e465..ab10416d7552cb829c021b1b550e2e71ba1fa8bf 100644
--- a/scripts/Diffraction/isis_powder/routines/focus.py
+++ b/scripts/Diffraction/isis_powder/routines/focus.py
@@ -65,35 +65,43 @@ def _focus_one_ws(input_workspace, run_number, instrument, perform_vanadium_norm
mantid.DeleteWorkspace(solid_angle)
# Focus the spectra into banks
- focused_ws = mantid.DiffractionFocussing(InputWorkspace=aligned_ws,
- GroupingFileName=run_details.grouping_file_path)
+ if instrument._inst_settings.mode != 'PDF':
+ focused_ws = mantid.DiffractionFocussing(InputWorkspace=aligned_ws,
+ GroupingFileName=run_details.grouping_file_path)
- calibrated_spectra = _apply_vanadium_corrections(instrument=instrument,
- input_workspace=focused_ws,
- perform_vanadium_norm=perform_vanadium_norm,
- vanadium_splines=vanadium_path)
+ calibrated_spectra = _apply_vanadium_corrections(instrument=instrument,
+ input_workspace=focused_ws,
+ perform_vanadium_norm=perform_vanadium_norm,
+ vanadium_splines=vanadium_path)
- output_spectra = instrument._crop_banks_to_user_tof(calibrated_spectra)
+ output_spectra = instrument._crop_banks_to_user_tof(calibrated_spectra)
- bin_widths = instrument._get_instrument_bin_widths()
- if bin_widths:
- # Reduce the bin width if required on this instrument
- output_spectra = common.rebin_workspace_list(workspace_list=output_spectra,
- bin_width_list=bin_widths)
+ bin_widths = instrument._get_instrument_bin_widths()
+ if bin_widths:
+ # Reduce the bin width if required on this instrument
+ output_spectra = common.rebin_workspace_list(workspace_list=output_spectra,
+ bin_width_list=bin_widths)
- # Output
- d_spacing_group, tof_group = instrument._output_focused_ws(output_spectra, run_details=run_details)
+ # Output
+ d_spacing_group, tof_group = instrument._output_focused_ws(output_spectra, run_details=run_details)
- common.keep_single_ws_unit(d_spacing_group=d_spacing_group, tof_group=tof_group,
- unit_to_keep=instrument._get_unit_to_keep())
+ common.keep_single_ws_unit(d_spacing_group=d_spacing_group, tof_group=tof_group,
+ unit_to_keep=instrument._get_unit_to_keep())
- # Tidy workspaces from Mantid
- common.remove_intermediate_workspace(input_workspace)
- common.remove_intermediate_workspace(aligned_ws)
- common.remove_intermediate_workspace(focused_ws)
- common.remove_intermediate_workspace(output_spectra)
+ # Tidy workspaces from Mantid
+ common.remove_intermediate_workspace(input_workspace)
+ common.remove_intermediate_workspace(aligned_ws)
+ common.remove_intermediate_workspace(focused_ws)
+ common.remove_intermediate_workspace(output_spectra)
- return d_spacing_group
+ return d_spacing_group
+ else:
+ calibrated_spectra = _apply_vanadium_corrections(instrument=instrument,
+ input_workspace=aligned_ws,
+ perform_vanadium_norm=perform_vanadium_norm,
+ vanadium_splines=vanadium_path)
+ common.remove_intermediate_workspace(input_workspace)
+ return calibrated_spectra
def _apply_vanadium_corrections(instrument, input_workspace, perform_vanadium_norm, vanadium_splines):