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)", lorch_filter=None,
freq_params=None, debug=False):
focused_ws = _obtain_focused_run(run_number, focus_file_path)
focused_ws = mantid.ConvertUnits(InputWorkspace=focused_ws, Target="MomentumTransfer", EMode='Elastic')
raw_ws = mantid.Load(Filename='POLARIS'+str(run_number)+'.nxs')
sample_geometry = common.generate_sample_geometry(sample_details)
sample_material = common.generate_sample_material(sample_details)
self_scattering_correction = mantid.TotScatCalculateSelfScattering(
InputWorkspace=raw_ws,
CalFileName=cal_file_name,
SampleGeometry=sample_geometry,
SampleMaterial=sample_material,
CrystalDensity=sample_details.material_object.crystal_density)
ws_group_list = []
for i in range(self_scattering_correction.getNumberHistograms()):
ws_name = 'correction_' + str(i)
mantid.ExtractSpectra(InputWorkspace=self_scattering_correction, OutputWorkspace=ws_name,
WorkspaceIndexList=[i])
ws_group_list.append(ws_name)
self_scattering_correction = mantid.GroupWorkspaces(InputWorkspaces=ws_group_list)
self_scattering_correction = mantid.RebinToWorkspace(WorkspaceToRebin=self_scattering_correction,
WorkspaceToMatch=focused_ws)
focused_ws = mantid.Subtract(LHSWorkspace=focused_ws, RHSWorkspace=self_scattering_correction)
if delta_q:
focused_ws = mantid.Rebin(InputWorkspace=focused_ws, Params=delta_q)
if merge_banks:
q_min, q_max = _load_qlims(q_lims)
merged_ws = mantid.MatchAndMergeWorkspaces(InputWorkspaces=focused_ws, XMin=q_min, XMax=q_max,
CalculateScale=False)
fast_fourier_filter(merged_ws, freq_params=freq_params)
pdf_output = mantid.PDFFourierTransform(Inputworkspace="merged_ws", InputSofQType="S(Q)-1", PDFType=pdf_type,
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)
pdf_output = mantid.PDFFourierTransform(Inputworkspace='focused_ws', InputSofQType="S(Q)-1", PDFType=pdf_type,
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)
if not debug:
common.remove_intermediate_workspace('self_scattering_correction')
# Rename output ws
if 'merged_ws' in locals():
mantid.RenameWorkspace(InputWorkspace='merged_ws', OutputWorkspace=run_number + '_merged_Q')
mantid.RenameWorkspace(InputWorkspace='focused_ws', OutputWorkspace=run_number+'_focused_Q')
if isinstance(focused_ws, WorkspaceGroup):
for i in range(len(focused_ws)):
mantid.RenameWorkspace(InputWorkspace=focused_ws[i], OutputWorkspace=run_number+'_focused_Q_'+str(i+1))
mantid.RenameWorkspace(InputWorkspace='pdf_output', OutputWorkspace=run_number+'_pdf_R')
if isinstance(pdf_output, WorkspaceGroup):
for i in range(len(pdf_output)):
mantid.RenameWorkspace(InputWorkspace=pdf_output[i], OutputWorkspace=run_number+'_pdf_R_'+str(i+1))
return pdf_output
def generate_ts_pdf(run_number, focus_file_path, merge_banks=False, q_lims=None, cal_file_name=None,
sample_details=None, output_binning=None, pdf_type="G(r)", freq_params=None):
focused_ws = _obtain_focused_run(run_number, focus_file_path)
focused_ws = mantid.ConvertUnits(InputWorkspace=focused_ws, Target="MomentumTransfer", EMode='Elastic')
raw_ws = mantid.Load(Filename='POLARIS'+str(run_number)+'.nxs')
sample_geometry = common.generate_sample_geometry(sample_details)
sample_material = common.generate_sample_material(sample_details)
self_scattering_correction = mantid.TotScatCalculateSelfScattering(InputWorkspace=raw_ws,
CalFileName=cal_file_name,
SampleGeometry=sample_geometry,
SampleMaterial=sample_material)
ws_group_list = []
for i in range(self_scattering_correction.getNumberHistograms()):
ws_name = 'correction_' + str(i)
mantid.ExtractSpectra(InputWorkspace=self_scattering_correction, OutputWorkspace=ws_name,
WorkspaceIndexList=[i])
ws_group_list.append(ws_name)
self_scattering_correction = mantid.GroupWorkspaces(InputWorkspaces=ws_group_list)
self_scattering_correction = mantid.RebinToWorkspace(WorkspaceToRebin=self_scattering_correction,
WorkspaceToMatch=focused_ws)
focused_ws = mantid.Subtract(LHSWorkspace=focused_ws, RHSWorkspace=self_scattering_correction)
if merge_banks:
q_min, q_max = _load_qlims(q_lims)
merged_ws = mantid.MatchAndMergeWorkspaces(InputWorkspaces=focused_ws, XMin=q_min, XMax=q_max,
CalculateScale=False)
fast_fourier_filter(merged_ws, freq_params)
pdf_output = mantid.PDFFourierTransform(Inputworkspace="merged_ws", InputSofQType="S(Q)-1", PDFType=pdf_type,
Filter=True)
else:
for ws in focused_ws:
fast_fourier_filter(ws, freq_params)
pdf_output = mantid.PDFFourierTransform(Inputworkspace='focused_ws', InputSofQType="S(Q)-1",
PDFType=pdf_type, Filter=True)
pdf_output = mantid.RebinToWorkspace(WorkspaceToRebin=pdf_output, WorkspaceToMatch=pdf_output[4],
PreserveEvents=True)
common.remove_intermediate_workspace('self_scattering_correction')
if output_binning is not None:
try:
pdf_output = mantid.Rebin(InputWorkspace=pdf_output, Params=output_binning)
except RuntimeError:
return pdf_output
return pdf_output
def generate_ts_pdf(run_number,
focus_file_path,
sample_details,
merge_banks=False,
q_lims=None,
cal_file_name=None,
delta_r=None,
delta_q=None,
pdf_type="G(r)",
lorch_filter=None,
freq_params=None,
debug=False):
if sample_details is None:
raise RuntimeError(
"A SampleDetails object was not set. Please create a SampleDetails object and set the "
"relevant properties it. Then set the new sample by calling set_sample_details()"
)
focused_ws = _obtain_focused_run(run_number, focus_file_path)
focused_ws = mantid.ConvertUnits(InputWorkspace=focused_ws,
Target="MomentumTransfer",
EMode='Elastic')
raw_ws = mantid.Load(Filename='POLARIS' + str(run_number))
sample_geometry_json = sample_details.generate_sample_geometry()
sample_material_json = sample_details.generate_sample_material()
self_scattering_correction = mantid.TotScatCalculateSelfScattering(
InputWorkspace=raw_ws,
CalFileName=cal_file_name,
SampleGeometry=sample_geometry_json,
SampleMaterial=sample_material_json)
ws_group_list = []
for i in range(self_scattering_correction.getNumberHistograms()):
ws_name = 'correction_' + str(i)
mantid.ExtractSpectra(InputWorkspace=self_scattering_correction,
OutputWorkspace=ws_name,
WorkspaceIndexList=[i])
ws_group_list.append(ws_name)
self_scattering_correction = mantid.GroupWorkspaces(
InputWorkspaces=ws_group_list)
self_scattering_correction = mantid.RebinToWorkspace(
WorkspaceToRebin=self_scattering_correction,
WorkspaceToMatch=focused_ws)
if not compare_ws_compatibility(focused_ws, self_scattering_correction):
raise RuntimeError(
"To use create_total_scattering_pdf you need to run focus with "
"do_van_normalisation=true first.")
focused_ws = mantid.Subtract(LHSWorkspace=focused_ws,
RHSWorkspace=self_scattering_correction)
if debug:
dcs_corrected = mantid.CloneWorkspace(InputWorkspace=focused_ws)
# convert diff cross section to S(Q) - 1
material_builder = MaterialBuilder()
sample = material_builder.setFormula(
sample_details.material_object.chemical_formula).build()
sample_total_scatter_cross_section = sample.totalScatterXSection()
sample_coh_scatter_cross_section = sample.cohScatterXSection()
focused_ws = focused_ws - sample_total_scatter_cross_section / (4 *
math.pi)
focused_ws = focused_ws * 4 * math.pi / sample_coh_scatter_cross_section
if debug:
s_of_q_minus_one = mantid.CloneWorkspace(InputWorkspace=focused_ws)
if delta_q:
focused_ws = mantid.Rebin(InputWorkspace=focused_ws, Params=delta_q)
if merge_banks:
q_min, q_max = _load_qlims(q_lims)
merged_ws = mantid.MatchAndMergeWorkspaces(InputWorkspaces=focused_ws,
XMin=q_min,
XMax=q_max,
CalculateScale=False)
fast_fourier_filter(merged_ws,
rho0=sample_details.material_object.number_density,
freq_params=freq_params)
pdf_output = mantid.PDFFourierTransform(
Inputworkspace="merged_ws",
InputSofQType="S(Q)-1",
PDFType=pdf_type,
Filter=lorch_filter,
DeltaR=delta_r,
rho0=sample_details.material_object.number_density)
else:
for ws in focused_ws:
fast_fourier_filter(
ws,
rho0=sample_details.material_object.number_density,
freq_params=freq_params)
pdf_output = mantid.PDFFourierTransform(
Inputworkspace='focused_ws',
InputSofQType="S(Q)-1",
PDFType=pdf_type,
Filter=lorch_filter,
DeltaR=delta_r,
rho0=sample_details.material_object.number_density)
pdf_output = mantid.RebinToWorkspace(WorkspaceToRebin=pdf_output,
WorkspaceToMatch=pdf_output[4],
PreserveEvents=True)
if not debug:
common.remove_intermediate_workspace('self_scattering_correction')
# Rename output ws
if 'merged_ws' in locals():
mantid.RenameWorkspace(InputWorkspace='merged_ws',
OutputWorkspace=run_number + '_merged_Q')
mantid.RenameWorkspace(InputWorkspace='focused_ws',
OutputWorkspace=run_number + '_focused_Q')
target_focus_ws_name = run_number + '_focused_Q_'
target_pdf_ws_name = run_number + '_pdf_R_'
if isinstance(focused_ws, WorkspaceGroup):
for i in range(len(focused_ws)):
if str(focused_ws[i]) != (target_focus_ws_name + str(i + 1)):
mantid.RenameWorkspace(InputWorkspace=focused_ws[i],
OutputWorkspace=target_focus_ws_name +
str(i + 1))
mantid.RenameWorkspace(InputWorkspace='pdf_output',
OutputWorkspace=run_number + '_pdf_R')
if isinstance(pdf_output, WorkspaceGroup):
for i in range(len(pdf_output)):
if str(pdf_output[i]) != (target_pdf_ws_name + str(i + 1)):
mantid.RenameWorkspace(InputWorkspace=pdf_output[i],
OutputWorkspace=target_pdf_ws_name +
str(i + 1))
return pdf_output