def processData(self, filename, wsName):
if filename != '':
if self._SystemTest:
Load(Filename=filename, OutputWorkspace=wsName, BankName = 'bank22')
else:
Load(Filename=filename, OutputWorkspace=wsName)
FindDetectorsPar(InputWorkspace=wsName,
ReturnLinearRanges=self._returnLinearRanges,
ParFile=self._parFile,
OutputParTable=self._outputParTable)
FilterBadPulses(InputWorkspace=wsName, Outputworkspace=wsName, LowerCutoff=self._lowerCutoff)
RemovePromptPulse(InputWorkspace=wsName, OutputWorkspace=wsName, Width=self._width, Frequency=self._frequency)
LoadDiffCal(InputWorkspace=wsName,
InstrumentName=self._instrumentName,
InstrumentFilename=self._instrumentFilename,
Filename=self._filename,
MakeGroupingWorkspace=self._makeGroupingWorkspace,
MakeCalWorkspace=self._makeCalWorkspace,
MakeMaskWorkspace=self._makeMaskWorkspace,
WorkspaceName=self._workspaceName,
TofMin=self._tofMin,
TofMax=self._tofMax,
FixConversionIssues=self._fixConversionIssues)
MaskDetectors(Workspace=wsName,
SpectraList=self._spectraList,
DetectorList=self._detectorList,
WorkspaceIndexList=self._workspaceIndexList,
MaskedWorkspace=self._maskedWorkspace,
ForceInstrumentMasking=self._forceInstrumentMasking,
StartWorkspaceIndex=self._startWorkspaceIndex,
EndWorkspaceIndex=self._endWorkspaceIndex,
ComponentList=self._componentList)
AlignDetectors(InputWorkspace=wsName, OutputWorkspace=wsName, CalibrationFile=self._calibrationFile)
ConvertUnits(InputWorkspace=wsName, OutputWorkspace=wsName, Target='Wavelength')
def __setupCalibration(self, wksp):
'''Convert whatever calibration/grouping/masking into workspaces that will be passed down'''
if self.haveDeterminedCalibration:
return # nothing to do
self.haveDeterminedCalibration = True
# first see if the workspaces have been specified
# check that the canonical names don't already exist as a backup
if not self.getProperty('CalibrationWorkspace').isDefault:
self.__calWksp = self.getPropertyValue('CalibrationWorkspace')
elif not self.getProperty('OffsetsWorkspace').isDefault:
self.__calWksp = self.getPropertyValue('OffsetsWorkspace') + '_cal'
ConvertDiffCal(OffsetsWorkspace=self.getPropertyValue('OffsetsWorkspace'),
OutputWorkspace=self.instr + '_cal')
self.setProperty('CalibrationWorkspace', self.__calWksp)
elif mtd.doesExist(self.instr + '_cal'):
self.__calWksp = self.instr + '_cal'
if not self.getProperty('GroupingWorkspace').isDefault:
self.__grpWksp = self.getPropertyValue('GroupingWorkspace')
elif mtd.doesExist(self.instr + '_group'):
self.__grpWksp = self.instr + '_group'
if not self.getProperty('MaskWorkspace').isDefault:
self.__mskWksp = self.getPropertyValue('MaskWorkspace')
elif mtd.doesExist(self.instr + '_mask'):
self.__mskWksp = self.instr + '_mask'
# check that anything was specified
if self.getProperty('CalFileName').isDefault and self.getProperty('GroupFilename').isDefault:
self.kwargs = self.__getAlignAndFocusArgs()
return
# decide what to load
loadCalibration = not bool(self.__calWksp)
loadGrouping = not bool(self.__grpWksp)
loadMask = not bool(self.__mskWksp)
# load and update
if loadCalibration or loadGrouping or loadMask:
if not wksp:
raise RuntimeError('Trying to load calibration without a donor workspace')
LoadDiffCal(InputWorkspace=wksp,
Filename=self.getPropertyValue('CalFileName'),
GroupFilename=self.getPropertyValue('GroupFilename'),
MakeCalWorkspace=loadCalibration,
MakeGroupingWorkspace=loadGrouping,
MakeMaskWorkspace=loadMask,
WorkspaceName=self.instr)
if loadCalibration:
self.__calWksp = self.instr + '_cal'
self.setPropertyValue('CalibrationWorkspace', self.instr + '_cal')
if loadGrouping:
self.__grpWksp = self.instr + '_group'
self.setPropertyValue('GroupingWorkspace', self.instr + '_group')
if loadMask:
self.__mskWksp = self.instr + '_mask'
self.setPropertyValue('MaskWorkspace', self.instr + '_mask')
self.kwargs = self.__getAlignAndFocusArgs()
def _get_difc_ws(wksp, instr_ws=None):
if wksp is None:
return None
# Check if given a workspace
ws_str = str(wksp)
difc_ws = None
if not mtd.doesExist(ws_str):
# Check if it was a file instead
if ws_str.endswith(tuple([".h5", ".hd5", ".hdf", ".cal"])):
try:
LoadDiffCal(Filename=ws_str,
WorkspaceName="__cal_{}".format(ws_str))
difc_ws = CalculateDIFC(
InputWorkspace="__cal_{}_group".format(ws_str),
CalibrationWorkspace="__cal_{}_cal".format(ws_str),
OutputWorkspace="__difc_{}".format(ws_str))
except:
raise RuntimeError(
"Could not load calibration file {}".format(ws_str))
else:
raise RuntimeError(
"Could not find workspace {} in ADS and it was not a file".
format(ws_str))
else:
# If workspace exists, check if it is a SpecialWorkspace2D (result from CalculateDIFC)
if mtd[ws_str].id() == "SpecialWorkspace2D":
difc_ws = mtd[ws_str]
elif mtd[ws_str].id() == "TableWorkspace":
if not mtd.doesExist(str(instr_ws)):
raise RuntimeError(
"Expected instrument workspace instr_ws to use with calibration tables"
)
# Check if the workspace looks like a calibration workspace
col_names = mtd[ws_str].getColumnNames()
# Only need the first two columns for the CalculateDIFC algorithm to work
if len(col_names) >= 2 and col_names[0] == "detid" and col_names[
1] == "difc":
# Calculate DIFC on this workspace
difc_ws = CalculateDIFC(
InputWorkspace=mtd[str(instr_ws)],
CalibrationWorkspace=mtd[ws_str],
OutputWorkspace="__difc_{}".format(ws_str))
else:
raise TypeError(
"Wrong workspace type. Expects SpecialWorkspace2D, TableWorkspace, or a filename"
)
return difc_ws
def TotalScatteringReduction(config=None):
facility = config['Facility']
title = config['Title']
instr = config['Instrument']
# Get an instance to Mantid's logger
log = Logger("TotalScatteringReduction")
# Get sample info
sample = get_sample(config)
sam_mass_density = sample.get('MassDensity', None)
sam_packing_fraction = sample.get('PackingFraction', None)
sam_geometry = sample.get('Geometry', None)
sam_material = sample.get('Material', None)
sam_geo_dict = {
'Shape': 'Cylinder',
'Radius': config['Sample']['Geometry']['Radius'],
'Height': config['Sample']['Geometry']['Height']
}
sam_mat_dict = {
'ChemicalFormula': sam_material,
'SampleMassDensity': sam_mass_density
}
if 'Environment' in config:
sam_env_dict = {
'Name': config['Environment']['Name'],
'Container': config['Environment']['Container']
}
else:
sam_env_dict = {'Name': 'InAir', 'Container': 'PAC06'}
# Get normalization info
van = get_normalization(config)
van_mass_density = van.get('MassDensity', None)
van_packing_fraction = van.get('PackingFraction', 1.0)
van_geometry = van.get('Geometry', None)
van_material = van.get('Material', 'V')
van_geo_dict = {
'Shape': 'Cylinder',
'Radius': config['Normalization']['Geometry']['Radius'],
'Height': config['Normalization']['Geometry']['Height']
}
van_mat_dict = {
'ChemicalFormula': van_material,
'SampleMassDensity': van_mass_density
}
# Get calibration, characterization, and other settings
merging = config['Merging']
binning = merging['QBinning']
characterizations = merging.get('Characterizations', None)
# Grouping
grouping = merging.get('Grouping', None)
cache_dir = config.get("CacheDir", os.path.abspath('.'))
OutputDir = config.get("OutputDir", os.path.abspath('.'))
# Create Nexus file basenames
sample['Runs'] = expand_ints(sample['Runs'])
sample['Background']['Runs'] = expand_ints(sample['Background'].get(
'Runs', None))
'''
Currently not implemented:
# wkspIndices = merging.get('SumBanks', None)
# high_q_linear_fit_range = config['HighQLinearFitRange']
POWGEN options not used
#alignAndFocusArgs['RemovePromptPulseWidth'] = 50
# alignAndFocusArgs['CompressTolerance'] use defaults
# alignAndFocusArgs['UnwrapRef'] POWGEN option
# alignAndFocusArgs['LowResRef'] POWGEN option
# alignAndFocusArgs['LowResSpectrumOffset'] POWGEN option
How much of each bank gets merged has info here in the form of
# {"ID", "Qmin", "QMax"}
# alignAndFocusArgs['CropWavelengthMin'] from characterizations file
# alignAndFocusArgs['CropWavelengthMax'] from characterizations file
'''
if facility == 'SNS':
facility_file_format = '%s_%d'
else:
facility_file_format = '%s%d'
sam_scans = ','.join(
[facility_file_format % (instr, num) for num in sample['Runs']])
container_scans = ','.join([
facility_file_format % (instr, num)
for num in sample['Background']["Runs"]
])
container_bg = None
if "Background" in sample['Background']:
sample['Background']['Background']['Runs'] = expand_ints(
sample['Background']['Background']['Runs'])
container_bg = ','.join([
facility_file_format % (instr, num)
for num in sample['Background']['Background']['Runs']
])
if len(container_bg) == 0:
container_bg = None
van['Runs'] = expand_ints(van['Runs'])
van_scans = ','.join(
[facility_file_format % (instr, num) for num in van['Runs']])
van_bg_scans = None
if 'Background' in van:
van_bg_scans = van['Background']['Runs']
van_bg_scans = expand_ints(van_bg_scans)
van_bg_scans = ','.join(
[facility_file_format % (instr, num) for num in van_bg_scans])
# Override Nexus file basename with Filenames if present
if "Filenames" in sample:
sam_scans = ','.join(sample["Filenames"])
if "Filenames" in sample['Background']:
container_scans = ','.join(sample['Background']["Filenames"])
if "Background" in sample['Background']:
if "Filenames" in sample['Background']['Background']:
container_bg = ','.join(
sample['Background']['Background']['Filenames'])
if "Filenames" in van:
van_scans = ','.join(van["Filenames"])
if "Background" in van:
if "Filenames" in van['Background']:
van_bg_scans = ','.join(van['Background']["Filenames"])
# Output nexus filename
nexus_filename = title + '.nxs'
try:
os.remove(nexus_filename)
except OSError:
pass
# Get sample corrections
sam_abs_corr = sample.get("AbsorptionCorrection", None)
sam_ms_corr = sample.get("MultipleScatteringCorrection", None)
sam_inelastic_corr = SetInelasticCorrection(
sample.get('InelasticCorrection', None))
# Warn about having absorption correction and multiple scat correction set
if sam_abs_corr and sam_ms_corr:
log.warning(MS_AND_ABS_CORR_WARNING)
# Compute the absorption correction on the sample if it was provided
sam_abs_ws = ''
con_abs_ws = ''
if sam_abs_corr:
msg = "Applying '{}' absorption correction to sample"
log.notice(msg.format(sam_abs_corr["Type"]))
sam_abs_ws, con_abs_ws = create_absorption_wksp(
sam_scans, sam_abs_corr["Type"], sam_geo_dict, sam_mat_dict,
sam_env_dict, **config)
# Get vanadium corrections
van_mass_density = van.get('MassDensity', van_mass_density)
van_packing_fraction = van.get('PackingFraction', van_packing_fraction)
van_abs_corr = van.get("AbsorptionCorrection", {"Type": None})
van_ms_corr = van.get("MultipleScatteringCorrection", {"Type": None})
van_inelastic_corr = SetInelasticCorrection(
van.get('InelasticCorrection', None))
# Warn about having absorption correction and multiple scat correction set
if van_abs_corr["Type"] and van_ms_corr["Type"]:
log.warning(MS_AND_ABS_CORR_WARNING)
# Compute the absorption correction for the vanadium if provided
van_abs_corr_ws = ''
if van_abs_corr:
msg = "Applying '{}' absorption correction to vanadium"
log.notice(msg.format(van_abs_corr["Type"]))
van_abs_corr_ws, van_con_ws = create_absorption_wksp(
van_scans, van_abs_corr["Type"], van_geo_dict, van_mat_dict,
**config)
alignAndFocusArgs = dict()
alignAndFocusArgs['CalFilename'] = config['Calibration']['Filename']
# alignAndFocusArgs['GroupFilename'] don't use
# alignAndFocusArgs['Params'] = "0.,0.02,40."
alignAndFocusArgs['ResampleX'] = -6000
alignAndFocusArgs['Dspacing'] = False
alignAndFocusArgs['PreserveEvents'] = False
alignAndFocusArgs['MaxChunkSize'] = 8
alignAndFocusArgs['CacheDir'] = os.path.abspath(cache_dir)
# Get any additional AlignAndFocusArgs from JSON input
if "AlignAndFocusArgs" in config:
otherArgs = config["AlignAndFocusArgs"]
alignAndFocusArgs.update(otherArgs)
# Setup grouping
output_grouping = False
grp_wksp = "wksp_output_group"
if grouping:
if 'Initial' in grouping:
if grouping['Initial'] and not grouping['Initial'] == u'':
alignAndFocusArgs['GroupFilename'] = grouping['Initial']
if 'Output' in grouping:
if grouping['Output'] and not grouping['Output'] == u'':
output_grouping = True
LoadDetectorsGroupingFile(InputFile=grouping['Output'],
OutputWorkspace=grp_wksp)
# If no output grouping specified, create it with Calibration Grouping
if not output_grouping:
LoadDiffCal(alignAndFocusArgs['CalFilename'],
InstrumentName=instr,
WorkspaceName=grp_wksp.replace('_group', ''),
MakeGroupingWorkspace=True,
MakeCalWorkspace=False,
MakeMaskWorkspace=False)
# Setup the 6 bank method if no grouping specified
if not grouping:
CreateGroupingWorkspace(InstrumentName=instr,
GroupDetectorsBy='Group',
OutputWorkspace=grp_wksp)
alignAndFocusArgs['GroupingWorkspace'] = grp_wksp
# TODO take out the RecalculatePCharge in the future once tested
# Load Sample
print("#-----------------------------------#")
print("# Sample")
print("#-----------------------------------#")
sam_wksp = load('sample', sam_scans, sam_geometry, sam_material,
sam_mass_density, sam_abs_ws, **alignAndFocusArgs)
sample_title = "sample_and_container"
save_banks(InputWorkspace=sam_wksp,
Filename=nexus_filename,
Title=sample_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
sam_molecular_mass = mtd[sam_wksp].sample().getMaterial(
).relativeMolecularMass()
natoms = getNumberAtoms(sam_packing_fraction,
sam_mass_density,
sam_molecular_mass,
Geometry=sam_geometry)
# Load Sample Container
print("#-----------------------------------#")
print("# Sample Container")
print("#-----------------------------------#")
container = load('container',
container_scans,
absorption_wksp=con_abs_ws,
**alignAndFocusArgs)
save_banks(InputWorkspace=container,
Filename=nexus_filename,
Title=container,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# Load Sample Container Background
if container_bg is not None:
print("#-----------------------------------#")
print("# Sample Container's Background")
print("#-----------------------------------#")
container_bg = load('container_background', container_bg,
**alignAndFocusArgs)
save_banks(InputWorkspace=container_bg,
Filename=nexus_filename,
Title=container_bg,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# Load Vanadium
print("#-----------------------------------#")
print("# Vanadium")
print("#-----------------------------------#")
van_wksp = load('vanadium', van_scans, van_geometry, van_material,
van_mass_density, van_abs_corr_ws, **alignAndFocusArgs)
vanadium_title = "vanadium_and_background"
save_banks(InputWorkspace=van_wksp,
Filename=nexus_filename,
Title=vanadium_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
van_material = mtd[van_wksp].sample().getMaterial()
van_molecular_mass = van_material.relativeMolecularMass()
nvan_atoms = getNumberAtoms(1.0,
van_mass_density,
van_molecular_mass,
Geometry=van_geometry)
print("Sample natoms:", natoms)
print("Vanadium natoms:", nvan_atoms)
print("Vanadium natoms / Sample natoms:", nvan_atoms / natoms)
# Load Vanadium Background
van_bg = None
if van_bg_scans is not None:
print("#-----------------------------------#")
print("# Vanadium Background")
print("#-----------------------------------#")
van_bg = load('vanadium_background', van_bg_scans, **alignAndFocusArgs)
vanadium_bg_title = "vanadium_background"
save_banks(InputWorkspace=van_bg,
Filename=nexus_filename,
Title=vanadium_bg_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# Load Instrument Characterizations
if characterizations:
PDDetermineCharacterizations(
InputWorkspace=sam_wksp,
Characterizations='characterizations',
ReductionProperties='__snspowderreduction')
propMan = PropertyManagerDataService.retrieve('__snspowderreduction')
qmax = 2. * np.pi / propMan['d_min'].value
qmin = 2. * np.pi / propMan['d_max'].value
for a, b in zip(qmin, qmax):
print('Qrange:', a, b)
# TODO: Add when we apply Qmin, Qmax cropping
# mask_info = generate_cropping_table(qmin, qmax)
# STEP 1: Subtract Backgrounds
sam_raw = 'sam_raw'
CloneWorkspace(InputWorkspace=sam_wksp,
OutputWorkspace=sam_raw) # for later
container_raw = 'container_raw'
CloneWorkspace(InputWorkspace=container,
OutputWorkspace=container_raw) # for later
if van_bg is not None:
RebinToWorkspace(WorkspaceToRebin=van_bg,
WorkspaceToMatch=van_wksp,
OutputWorkspace=van_bg)
Minus(LHSWorkspace=van_wksp,
RHSWorkspace=van_bg,
OutputWorkspace=van_wksp)
RebinToWorkspace(WorkspaceToRebin=container,
WorkspaceToMatch=sam_wksp,
OutputWorkspace=container)
Minus(LHSWorkspace=sam_wksp,
RHSWorkspace=container,
OutputWorkspace=sam_wksp)
if container_bg is not None:
RebinToWorkspace(WorkspaceToRebin=container_bg,
WorkspaceToMatch=container,
OutputWorkspace=container_bg)
Minus(LHSWorkspace=container,
RHSWorkspace=container_bg,
OutputWorkspace=container)
for wksp in [container, van_wksp, sam_wksp]:
ConvertUnits(InputWorkspace=wksp,
OutputWorkspace=wksp,
Target="MomentumTransfer",
EMode="Elastic")
container_title = "container_minus_back"
vanadium_title = "vanadium_minus_back"
sample_title = "sample_minus_back"
save_banks(InputWorkspace=container,
Filename=nexus_filename,
Title=container_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
save_banks(InputWorkspace=van_wksp,
Filename=nexus_filename,
Title=vanadium_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
save_banks(InputWorkspace=sam_wksp,
Filename=nexus_filename,
Title=sample_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# STEP 2.0: Prepare vanadium as normalization calibrant
# Multiple-Scattering and Absorption (Steps 2-4) for Vanadium
van_corrected = 'van_corrected'
ConvertUnits(InputWorkspace=van_wksp,
OutputWorkspace=van_corrected,
Target="Wavelength",
EMode="Elastic")
if "Type" in van_abs_corr:
if van_abs_corr['Type'] == 'Carpenter' \
or van_ms_corr['Type'] == 'Carpenter':
CarpenterSampleCorrection(
InputWorkspace=van_corrected,
OutputWorkspace=van_corrected,
CylinderSampleRadius=van['Geometry']['Radius'])
elif van_abs_corr['Type'] == 'Mayers' \
or van_ms_corr['Type'] == 'Mayers':
if van_ms_corr['Type'] == 'Mayers':
MayersSampleCorrection(InputWorkspace=van_corrected,
OutputWorkspace=van_corrected,
MultipleScattering=True)
else:
MayersSampleCorrection(InputWorkspace=van_corrected,
OutputWorkspace=van_corrected,
MultipleScattering=False)
else:
print("NO VANADIUM absorption or multiple scattering!")
else:
CloneWorkspace(InputWorkspace=van_corrected,
OutputWorkspace=van_corrected)
ConvertUnits(InputWorkspace=van_corrected,
OutputWorkspace=van_corrected,
Target='MomentumTransfer',
EMode='Elastic')
vanadium_title += "_ms_abs_corrected"
save_banks(InputWorkspace=van_corrected,
Filename=nexus_filename,
Title=vanadium_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
save_banks(InputWorkspace=van_corrected,
Filename=nexus_filename,
Title=vanadium_title + "_with_peaks",
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# TODO subtract self-scattering of vanadium (According to Eq. 7 of Howe,
# McGreevey, and Howells, JPCM, 1989)
# Smooth Vanadium (strip peaks plus smooth)
ConvertUnits(InputWorkspace=van_corrected,
OutputWorkspace=van_corrected,
Target='dSpacing',
EMode='Elastic')
# After StripVanadiumPeaks, the workspace goes from EventWorkspace ->
# Workspace2D
StripVanadiumPeaks(InputWorkspace=van_corrected,
OutputWorkspace=van_corrected,
BackgroundType='Quadratic')
ConvertUnits(InputWorkspace=van_corrected,
OutputWorkspace=van_corrected,
Target='MomentumTransfer',
EMode='Elastic')
vanadium_title += '_peaks_stripped'
save_banks(InputWorkspace=van_corrected,
Filename=nexus_filename,
Title=vanadium_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
ConvertUnits(InputWorkspace=van_corrected,
OutputWorkspace=van_corrected,
Target='TOF',
EMode='Elastic')
FFTSmooth(InputWorkspace=van_corrected,
OutputWorkspace=van_corrected,
Filter="Butterworth",
Params='20,2',
IgnoreXBins=True,
AllSpectra=True)
ConvertUnits(InputWorkspace=van_corrected,
OutputWorkspace=van_corrected,
Target='MomentumTransfer',
EMode='Elastic')
vanadium_title += '_smoothed'
save_banks(InputWorkspace=van_corrected,
Filename=nexus_filename,
Title=vanadium_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# Inelastic correction
if van_inelastic_corr['Type'] == "Placzek":
van_scan = van['Runs'][0]
van_incident_wksp = 'van_incident_wksp'
van_inelastic_opts = van['InelasticCorrection']
lambda_binning_fit = van_inelastic_opts['LambdaBinningForFit']
lambda_binning_calc = van_inelastic_opts['LambdaBinningForCalc']
print('van_scan:', van_scan)
GetIncidentSpectrumFromMonitor(Filename=facility_file_format %
(instr, van_scan),
OutputWorkspace=van_incident_wksp)
fit_type = van['InelasticCorrection']['FitSpectrumWith']
FitIncidentSpectrum(InputWorkspace=van_incident_wksp,
OutputWorkspace=van_incident_wksp,
FitSpectrumWith=fit_type,
BinningForFit=lambda_binning_fit,
BinningForCalc=lambda_binning_calc,
PlotDiagnostics=False)
van_placzek = 'van_placzek'
SetSample(InputWorkspace=van_incident_wksp,
Material={
'ChemicalFormula': str(van_material),
'SampleMassDensity': str(van_mass_density)
})
CalculatePlaczekSelfScattering(IncidentWorkspace=van_incident_wksp,
ParentWorkspace=van_corrected,
OutputWorkspace=van_placzek,
L1=19.5,
L2=alignAndFocusArgs['L2'],
Polar=alignAndFocusArgs['Polar'])
ConvertToHistogram(InputWorkspace=van_placzek,
OutputWorkspace=van_placzek)
# Save before rebin in Q
for wksp in [van_placzek, van_corrected]:
ConvertUnits(InputWorkspace=wksp,
OutputWorkspace=wksp,
Target='MomentumTransfer',
EMode='Elastic')
Rebin(InputWorkspace=wksp,
OutputWorkspace=wksp,
Params=binning,
PreserveEvents=True)
save_banks(InputWorkspace=van_placzek,
Filename=nexus_filename,
Title="vanadium_placzek",
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# Rebin in Wavelength
for wksp in [van_placzek, van_corrected]:
ConvertUnits(InputWorkspace=wksp,
OutputWorkspace=wksp,
Target='Wavelength',
EMode='Elastic')
Rebin(InputWorkspace=wksp,
OutputWorkspace=wksp,
Params=lambda_binning_calc,
PreserveEvents=True)
# Save after rebin in Q
for wksp in [van_placzek, van_corrected]:
ConvertUnits(InputWorkspace=wksp,
OutputWorkspace=wksp,
Target='MomentumTransfer',
EMode='Elastic')
# Subtract correction in Wavelength
for wksp in [van_placzek, van_corrected]:
ConvertUnits(InputWorkspace=wksp,
OutputWorkspace=wksp,
Target='Wavelength',
EMode='Elastic')
if not mtd[wksp].isDistribution():
ConvertToDistribution(wksp)
Minus(LHSWorkspace=van_corrected,
RHSWorkspace=van_placzek,
OutputWorkspace=van_corrected)
# Save after subtraction
for wksp in [van_placzek, van_corrected]:
ConvertUnits(InputWorkspace=wksp,
OutputWorkspace=wksp,
Target='MomentumTransfer',
EMode='Elastic')
vanadium_title += '_placzek_corrected'
save_banks(InputWorkspace=van_corrected,
Filename=nexus_filename,
Title=vanadium_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
ConvertUnits(InputWorkspace=van_corrected,
OutputWorkspace=van_corrected,
Target='MomentumTransfer',
EMode='Elastic')
SetUncertainties(InputWorkspace=van_corrected,
OutputWorkspace=van_corrected,
SetError='zero')
# STEP 2.1: Normalize by Vanadium
wksp_list = [sam_wksp, sam_raw, van_corrected]
for name in wksp_list:
ConvertUnits(InputWorkspace=name,
OutputWorkspace=name,
Target='MomentumTransfer',
EMode='Elastic',
ConvertFromPointData=False)
Rebin(InputWorkspace=name,
OutputWorkspace=name,
Params=binning,
PreserveEvents=True)
# Save the sample - back / normalized
Divide(LHSWorkspace=sam_wksp,
RHSWorkspace=van_corrected,
OutputWorkspace=sam_wksp)
sample_title += "_normalized"
save_banks(InputWorkspace=sam_wksp,
Filename=nexus_filename,
Title=sample_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# Save the sample / normalized (ie no background subtraction)
Divide(LHSWorkspace=sam_raw,
RHSWorkspace=van_corrected,
OutputWorkspace=sam_raw)
save_banks(InputWorkspace=sam_raw,
Filename=nexus_filename,
Title="sample_normalized",
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# Output an initial I(Q) for sample
iq_filename = title + '_initial_iofq_banks.nxs'
save_banks(InputWorkspace=sam_wksp,
Filename=iq_filename,
Title="IQ_banks",
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
wksp_list = [container, container_raw, van_corrected]
if container_bg is not None:
wksp_list.append(container_bg)
if van_bg is not None:
wksp_list.append(van_bg)
for name in wksp_list:
ConvertUnits(InputWorkspace=name,
OutputWorkspace=name,
Target='MomentumTransfer',
EMode='Elastic',
ConvertFromPointData=False)
Rebin(InputWorkspace=name,
OutputWorkspace=name,
Params=binning,
PreserveEvents=True)
# Save the container - container_background / normalized
Divide(LHSWorkspace=container,
RHSWorkspace=van_corrected,
OutputWorkspace=container)
container_title += '_normalized'
save_banks(InputWorkspace=container,
Filename=nexus_filename,
Title=container_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# Save the container / normalized (ie no background subtraction)
Divide(LHSWorkspace=container_raw,
RHSWorkspace=van_corrected,
OutputWorkspace=container_raw)
save_banks(InputWorkspace=container_raw,
Filename=nexus_filename,
Title="container_normalized",
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# Save the container_background / normalized
if container_bg is not None:
Divide(LHSWorkspace=container_bg,
RHSWorkspace=van_corrected,
OutputWorkspace=container_bg)
container_bg_title = "container_back_normalized"
save_banks(InputWorkspace=container_bg,
Filename=nexus_filename,
Title=container_bg_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# Save the vanadium_background / normalized
if van_bg is not None:
Divide(LHSWorkspace=van_bg,
RHSWorkspace=van_corrected,
OutputWorkspace=van_bg)
vanadium_bg_title += "_normalized"
save_banks(InputWorkspace=van_bg,
Filename=nexus_filename,
Title=vanadium_bg_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# STEP 3 & 4: Subtract multiple scattering and apply absorption correction
ConvertUnits(InputWorkspace=sam_wksp,
OutputWorkspace=sam_wksp,
Target="Wavelength",
EMode="Elastic")
sam_corrected = 'sam_corrected'
if sam_abs_corr and sam_ms_corr:
if sam_abs_corr['Type'] == 'Carpenter' \
or sam_ms_corr['Type'] == 'Carpenter':
CarpenterSampleCorrection(
InputWorkspace=sam_wksp,
OutputWorkspace=sam_corrected,
CylinderSampleRadius=sample['Geometry']['Radius'])
elif sam_abs_corr['Type'] == 'Mayers' \
or sam_ms_corr['Type'] == 'Mayers':
if sam_ms_corr['Type'] == 'Mayers':
MayersSampleCorrection(InputWorkspace=sam_wksp,
OutputWorkspace=sam_corrected,
MultipleScattering=True)
else:
MayersSampleCorrection(InputWorkspace=sam_wksp,
OutputWorkspace=sam_corrected,
MultipleScattering=False)
else:
print("NO SAMPLE absorption or multiple scattering!")
CloneWorkspace(InputWorkspace=sam_wksp,
OutputWorkspace=sam_corrected)
ConvertUnits(InputWorkspace=sam_corrected,
OutputWorkspace=sam_corrected,
Target='MomentumTransfer',
EMode='Elastic')
sample_title += "_ms_abs_corrected"
save_banks(InputWorkspace=sam_corrected,
Filename=nexus_filename,
Title=sample_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
else:
CloneWorkspace(InputWorkspace=sam_wksp, OutputWorkspace=sam_corrected)
# STEP 5: Divide by number of atoms in sample
mtd[sam_corrected] = (nvan_atoms / natoms) * mtd[sam_corrected]
ConvertUnits(InputWorkspace=sam_corrected,
OutputWorkspace=sam_corrected,
Target='MomentumTransfer',
EMode='Elastic')
sample_title += "_norm_by_atoms"
save_banks(InputWorkspace=sam_corrected,
Filename=nexus_filename,
Title=sample_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# STEP 6: Divide by total scattering length squared = total scattering
# cross-section over 4 * pi
van_material = mtd[van_corrected].sample().getMaterial()
sigma_v = van_material.totalScatterXSection()
prefactor = (sigma_v / (4. * np.pi))
msg = "Total scattering cross-section of Vanadium:{} sigma_v / 4*pi: {}"
print(msg.format(sigma_v, prefactor))
mtd[sam_corrected] = prefactor * mtd[sam_corrected]
sample_title += '_multiply_by_vanSelfScat'
save_banks(InputWorkspace=sam_corrected,
Filename=nexus_filename,
Title=sample_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# STEP 7: Inelastic correction
ConvertUnits(InputWorkspace=sam_corrected,
OutputWorkspace=sam_corrected,
Target='Wavelength',
EMode='Elastic')
if sam_inelastic_corr['Type'] == "Placzek":
if sam_material is None:
error = "For Placzek correction, must specifiy a sample material."
raise Exception(error)
for sam_scan in sample['Runs']:
sam_incident_wksp = 'sam_incident_wksp'
sam_inelastic_opts = sample['InelasticCorrection']
lambda_binning_fit = sam_inelastic_opts['LambdaBinningForFit']
lambda_binning_calc = sam_inelastic_opts['LambdaBinningForCalc']
GetIncidentSpectrumFromMonitor(Filename=facility_file_format %
(instr, sam_scan),
OutputWorkspace=sam_incident_wksp)
fit_type = sample['InelasticCorrection']['FitSpectrumWith']
FitIncidentSpectrum(InputWorkspace=sam_incident_wksp,
OutputWorkspace=sam_incident_wksp,
FitSpectrumWith=fit_type,
BinningForFit=lambda_binning_fit,
BinningForCalc=lambda_binning_calc)
sam_placzek = 'sam_placzek'
SetSample(InputWorkspace=sam_incident_wksp,
Material={
'ChemicalFormula': str(sam_material),
'SampleMassDensity': str(sam_mass_density)
})
CalculatePlaczekSelfScattering(IncidentWorkspace=sam_incident_wksp,
ParentWorkspace=sam_corrected,
OutputWorkspace=sam_placzek,
L1=19.5,
L2=alignAndFocusArgs['L2'],
Polar=alignAndFocusArgs['Polar'])
ConvertToHistogram(InputWorkspace=sam_placzek,
OutputWorkspace=sam_placzek)
# Save before rebin in Q
for wksp in [sam_placzek, sam_corrected]:
ConvertUnits(InputWorkspace=wksp,
OutputWorkspace=wksp,
Target='MomentumTransfer',
EMode='Elastic')
Rebin(InputWorkspace=wksp,
OutputWorkspace=wksp,
Params=binning,
PreserveEvents=True)
save_banks(InputWorkspace=sam_placzek,
Filename=nexus_filename,
Title="sample_placzek",
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# Save after rebin in Q
for wksp in [sam_placzek, sam_corrected]:
ConvertUnits(InputWorkspace=wksp,
OutputWorkspace=wksp,
Target='MomentumTransfer',
EMode='Elastic')
Minus(LHSWorkspace=sam_corrected,
RHSWorkspace=sam_placzek,
OutputWorkspace=sam_corrected)
# Save after subtraction
for wksp in [sam_placzek, sam_corrected]:
ConvertUnits(InputWorkspace=wksp,
OutputWorkspace=wksp,
Target='MomentumTransfer',
EMode='Elastic')
sample_title += '_placzek_corrected'
save_banks(InputWorkspace=sam_corrected,
Filename=nexus_filename,
Title=sample_title,
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# STEP 7: Output spectrum
# TODO Since we already went from Event -> 2D workspace, can't use this
# anymore
print('sam:', mtd[sam_corrected].id())
print('van:', mtd[van_corrected].id())
if alignAndFocusArgs['PreserveEvents']:
CompressEvents(InputWorkspace=sam_corrected,
OutputWorkspace=sam_corrected)
# F(Q) bank-by-bank Section
fq_banks_wksp = "FQ_banks_wksp"
CloneWorkspace(InputWorkspace=sam_corrected, OutputWorkspace=fq_banks_wksp)
# TODO: Add the following when implemented - FQ_banks = 'FQ_banks'
# S(Q) bank-by-bank Section
material = mtd[sam_corrected].sample().getMaterial()
if material.name() is None or len(material.name().strip()) == 0:
raise RuntimeError('Sample material was not set')
bcoh_avg_sqrd = material.cohScatterLength() * material.cohScatterLength()
btot_sqrd_avg = material.totalScatterLengthSqrd()
laue_monotonic_diffuse_scat = btot_sqrd_avg / bcoh_avg_sqrd
sq_banks_wksp = 'SQ_banks_wksp'
CloneWorkspace(InputWorkspace=sam_corrected, OutputWorkspace=sq_banks_wksp)
# TODO: Add the following when implemented
'''
SQ_banks = (1. / bcoh_avg_sqrd) * \
mtd[sq_banks_wksp] - laue_monotonic_diffuse_scat + 1.
'''
# Save S(Q) and F(Q) to diagnostics NeXus file
save_banks(InputWorkspace=fq_banks_wksp,
Filename=nexus_filename,
Title="FQ_banks",
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
save_banks(InputWorkspace=sq_banks_wksp,
Filename=nexus_filename,
Title="SQ_banks",
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# Output a main S(Q) and F(Q) file
fq_filename = title + '_fofq_banks_corrected.nxs'
save_banks(InputWorkspace=fq_banks_wksp,
Filename=fq_filename,
Title="FQ_banks",
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
sq_filename = title + '_sofq_banks_corrected.nxs'
save_banks(InputWorkspace=sq_banks_wksp,
Filename=sq_filename,
Title="SQ_banks",
OutputDir=OutputDir,
GroupingWorkspace=grp_wksp,
Binning=binning)
# Print log information
print("<b>^2:", bcoh_avg_sqrd)
print("<b^2>:", btot_sqrd_avg)
print("Laue term:", laue_monotonic_diffuse_scat)
print("sample total xsection:",
mtd[sam_corrected].sample().getMaterial().totalScatterXSection())
print("vanadium total xsection:",
mtd[van_corrected].sample().getMaterial().totalScatterXSection())
# Output Bragg Diffraction
ConvertUnits(InputWorkspace=sam_corrected,
OutputWorkspace=sam_corrected,
Target="TOF",
EMode="Elastic")
ConvertToHistogram(InputWorkspace=sam_corrected,
OutputWorkspace=sam_corrected)
xmin, xmax = get_each_spectra_xmin_xmax(mtd[sam_corrected])
CropWorkspaceRagged(InputWorkspace=sam_corrected,
OutputWorkspace=sam_corrected,
Xmin=xmin,
Xmax=xmax)
xmin_rebin = min(xmin)
xmax_rebin = max(xmax)
tof_binning = "{xmin},-0.01,{xmax}".format(xmin=xmin_rebin,
xmax=xmax_rebin)
Rebin(InputWorkspace=sam_corrected,
OutputWorkspace=sam_corrected,
Params=tof_binning)
SaveGSS(InputWorkspace=sam_corrected,
Filename=os.path.join(os.path.abspath(OutputDir), title + ".gsa"),
SplitFiles=False,
Append=False,
MultiplyByBinWidth=True,
Format="SLOG",
ExtendedHeader=True)
return mtd[sam_corrected]
def process_json(json_filename):
"""This will read a json file, process the data and save the calibration.
Only ``Calibrant`` and ``Groups`` are required.
An example input showing every possible options is:
.. code-block:: JSON
{
"Calibrant": "12345",
"Groups": "/path/to/groups.xml",
"Mask": "/path/to/mask.xml",
"Instrument": "NOM",
"Date" : "2019_09_04",
"SampleEnvironment": "shifter",
"PreviousCalibration": "/path/to/cal.h5",
"CalDirectory": "/path/to/output_directory",
"CrossCorrelate": {"Step": 0.001,
"DReference: 1.5,
"Xmin": 1.0,
"Xmax": 3.0,
"MaxDSpaceShift": 0.25},
"PDCalibration": {"PeakPositions": [1, 2, 3],
"TofBinning": (300,0.001,16666),
"PeakFunction": 'Gaussian',
"PeakWindow": 0.1,
"PeakWidthPercent": 0.001}
}
"""
with open(json_filename) as json_file:
args = json.load(json_file)
calibrant_file = args.get('CalibrantFile', None)
if calibrant_file is None:
calibrant = args['Calibrant']
groups = args['Groups']
out_groups_by = args.get('OutputGroupsBy', 'Group')
sample_env = args.get('SampleEnvironment', 'UnknownSampleEnvironment')
mask = args.get('Mask')
instrument = args.get('Instrument', 'NOM')
cc_kwargs = args.get('CrossCorrelate', {})
pdcal_kwargs = args.get('PDCalibration', {})
previous_calibration = args.get('PreviousCalibration')
date = str(args.get('Date', datetime.datetime.now().strftime('%Y_%m_%d')))
caldirectory = str(args.get('CalDirectory', os.path.abspath('.')))
if calibrant_file is not None:
ws = Load(calibrant_file)
calibrant = ws.getRun().getProperty('run_number').value
else:
filename = f'{instrument}_{calibrant}'
ws = Load(filename)
calfilename = f'{caldirectory}/{instrument}_{calibrant}_{date}_{sample_env}.h5'
logger.notice(f'going to create calibration file: {calfilename}')
groups = LoadDetectorsGroupingFile(groups, InputWorkspace=ws)
if mask:
mask = LoadMask(instrument, mask)
MaskDetectors(ws, MaskedWorkspace=mask)
if previous_calibration:
previous_calibration = LoadDiffCal(previous_calibration,
MakeGroupingWorkspace=False,
MakeMaskWorkspace=False)
diffcal = do_group_calibration(ws,
groups,
previous_calibration,
cc_kwargs=cc_kwargs,
pdcal_kwargs=pdcal_kwargs)
mask = mtd['group_calibration_pd_diffcal_mask']
CreateGroupingWorkspace(InputWorkspace=ws,
GroupDetectorsBy=out_groups_by,
OutputWorkspace='out_groups')
SaveDiffCal(CalibrationWorkspace=diffcal,
MaskWorkspace=mask,
GroupingWorkspace=mtd['out_groups'],
Filename=calfilename)
def PyExec(self):
in_Runs = self.getProperty("RunNumbers").value
progress = Progress(self, 0., .25, 3)
finalUnits = self.getPropertyValue("FinalUnits")
self.chunkSize = self.getProperty('MaxChunkSize').value
# default arguments for AlignAndFocusPowder
self.alignAndFocusArgs = {'Tmin': 0,
'TMax': 50000,
'RemovePromptPulseWidth': 1600,
'PreserveEvents': False,
'Dspacing': True, # binning parameters in d-space
'Params': self.getProperty("Binning").value,
}
# workspace for loading metadata only to be used in LoadDiffCal and
# CreateGroupingWorkspace
metaWS = None
# either type of file-based calibration is stored in the same variable
calib = self.getProperty("Calibration").value
detcalFile = None
if calib == "Calibration File":
metaWS = self._loadMetaWS(in_Runs[0])
LoadDiffCal(Filename=self.getPropertyValue("CalibrationFilename"),
WorkspaceName='SNAP',
InputWorkspace=metaWS,
MakeGroupingWorkspace=False, MakeMaskWorkspace=False)
self.alignAndFocusArgs['CalibrationWorkspace'] = 'SNAP_cal'
elif calib == 'DetCal File':
detcalFile = ','.join(self.getProperty('DetCalFilename').value)
progress.report('loaded calibration')
norm = self.getProperty("Normalization").value
if norm == "From Processed Nexus":
norm_File = self.getProperty("NormalizationFilename").value
normalizationWS = 'normWS'
LoadNexusProcessed(Filename=norm_File, OutputWorkspace=normalizationWS)
progress.report('loaded normalization')
elif norm == "From Workspace":
normalizationWS = str(self.getProperty("NormalizationWorkspace").value)
progress.report('')
else:
normalizationWS = None
progress.report('')
self.alignAndFocusArgs['GroupingWorkspace'] = self._generateGrouping(in_Runs[0], metaWS, progress)
self.alignAndFocusArgs['MaskWorkspace'] = self._getMaskWSname(in_Runs[0], metaWS) # can be empty string
if metaWS is not None:
DeleteWorkspace(Workspace=metaWS)
Process_Mode = self.getProperty("ProcessingMode").value
prefix = self.getProperty("OptionalPrefix").value
Tag = 'SNAP'
progStart = .25
progDelta = (1.-progStart)/len(in_Runs)
# --------------------------- PROCESS BACKGROUND ----------------------
if not self.getProperty('Background').isDefault:
progDelta = (1. - progStart) / (len(in_Runs) + 1) # redefine to account for background
background = 'SNAP_{}'.format(self.getProperty('Background').value)
self.log().notice("processing run background {}".format(background))
background, unfocussedBkgd = self._alignAndFocus(background,
background+'_bkgd_red',
detCalFilename=detcalFile,
withUnfocussed=(Process_Mode == 'Set-Up'),
progStart=progStart, progDelta=progDelta)
else:
background = None
unfocussedBkgd = ''
# --------------------------- REDUCE DATA -----------------------------
for i, runnumber in enumerate(in_Runs):
self.log().notice("processing run %s" % runnumber)
# put together output names
new_Tag = Tag
if len(prefix) > 0:
new_Tag = prefix + '_' + new_Tag
basename = '%s_%s_%s' % (new_Tag, runnumber, self.alignAndFocusArgs['GroupingWorkspace'])
self.log().warning('{}:{}:{}'.format(i, new_Tag, basename))
redWS, unfocussedWksp = self._alignAndFocus('SNAP_{}'.format(runnumber),
basename + '_red',
detCalFilename=detcalFile,
withUnfocussed=(Process_Mode == 'Set-Up'),
progStart=progStart, progDelta=progDelta*.5)
progStart += .5 * progDelta
# subtract the background if it was supplied
if background:
self.log().information('subtracting {} from {}'.format(background, redWS))
Minus(LHSWorkspace=redWS, RHSWorkspace=background, OutputWorkspace=redWS)
# intentionally don't subtract the unfocussed workspace since it hasn't been normalized by counting time
# the rest takes up .25 percent of the run processing
progress = Progress(self, progStart, progStart+.25*progDelta, 2)
# AlignAndFocusPowder leaves the data in time-of-flight
ConvertUnits(InputWorkspace=redWS, OutputWorkspace=redWS, Target='dSpacing', EMode='Elastic')
# Edit instrument geometry to make final workspace smaller on disk
det_table = PreprocessDetectorsToMD(Inputworkspace=redWS,
OutputWorkspace='__SNAP_det_table')
polar = np.degrees(det_table.column('TwoTheta'))
azi = np.degrees(det_table.column('Azimuthal'))
EditInstrumentGeometry(Workspace=redWS, L2=det_table.column('L2'),
Polar=polar, Azimuthal=azi)
mtd.remove('__SNAP_det_table')
progress.report('simplify geometry')
# AlignAndFocus doesn't necessarily rebin the data correctly
if Process_Mode == "Set-Up":
Rebin(InputWorkspace=unfocussedWksp, Params=self.alignAndFocusArgs['Params'],
Outputworkspace=unfocussedWksp)
if background:
Rebin(InputWorkspace=unfocussedBkgd, Params=self.alignAndFocusArgs['Params'],
Outputworkspace=unfocussedBkgd)
# normalize the data as requested
normalizationWS = self._generateNormalization(redWS, norm, normalizationWS)
normalizedWS = None
if normalizationWS is not None:
normalizedWS = basename + '_nor'
Divide(LHSWorkspace=redWS, RHSWorkspace=normalizationWS,
OutputWorkspace=normalizedWS)
ReplaceSpecialValues(Inputworkspace=normalizedWS,
OutputWorkspace=normalizedWS,
NaNValue='0', NaNError='0',
InfinityValue='0', InfinityError='0')
progress.report('normalized')
else:
progress.report()
# rename everything as appropriate and determine output workspace name
if normalizedWS is None:
outputWksp = redWS
else:
outputWksp = normalizedWS
if norm == "Extracted from Data" and Process_Mode == "Production":
DeleteWorkspace(Workspace=redWS)
DeleteWorkspace(Workspace=normalizationWS)
# Save requested formats - function checks that saving is requested
self._save(runnumber, basename, outputWksp)
# set workspace as an output so it gets history
ConvertUnits(InputWorkspace=str(outputWksp), OutputWorkspace=str(outputWksp), Target=finalUnits,
EMode='Elastic')
self._exportWorkspace('OutputWorkspace_' + str(outputWksp), outputWksp)
# declare some things as extra outputs in set-up
if Process_Mode != "Production":
propprefix = 'OutputWorkspace_{:d}_'.format(i)
propNames = [propprefix + it for it in ['d', 'norm', 'normalizer']]
wkspNames = ['%s_%s_d' % (new_Tag, runnumber),
basename + '_red',
'%s_%s_normalizer' % (new_Tag, runnumber)]
for (propName, wkspName) in zip(propNames, wkspNames):
self._exportWorkspace(propName, wkspName)
if background:
ConvertUnits(InputWorkspace=str(background), OutputWorkspace=str(background), Target=finalUnits,
EMode='Elastic')
prefix = 'OutputWorkspace_{}'.format(len(in_Runs))
propNames = [prefix + it for it in ['', '_d']]
wkspNames = [background, unfocussedBkgd]
for (propName, wkspName) in zip(propNames, wkspNames):
self._exportWorkspace(propName, wkspName)
tube.readCalibrationFile(
'CalibTable', '/SNS/users/rwp/corelli/tube_calibration/CalibTableNew.txt')
corelli = LoadEmptyInstrument(InstrumentName='CORELLI')
corelli = CalculateDIFC(corelli)
difc0 = corelli.extractY().flatten()
ApplyCalibration('corelli', 'CalibTable')
corelli = CalculateDIFC(corelli)
difc = corelli.extractY().flatten()
plt.plot(difc / difc0)
plt.show()
LoadDiffCal(
Filename='../cal_Si_C60/cal_Si2_47327-47334_TubeCal_sum16_mask_lt_2.cal',
InstrumentName='CORELLI',
WorkspaceName='si')
MaskBTP(Workspace='si_mask', Pixel="1-16,241-256")
LoadDiffCal(
Filename='../cal_Si_C60/cal_C60_2_47367-47382_TubeCal_sum16_mask_lt_2.h5',
InstrumentName='CORELLI',
WorkspaceName='c60')
MaskBTP(Workspace='c60_mask', Pixel="1-16,241-256")
si = mtd['si_cal']
c60 = mtd['c60_cal']
si_mask = mtd['si_mask']
c60_mask = mtd['c60_mask']
plt.plot(corelli.extractY())
fig, ax = plt.subplots()
ax.add_collection(p)
mp = PatchCollection(masked_patches)
mp.set_facecolor('gray')
mp.set_edgecolor('face')
ax.add_collection(mp)
fig.colorbar(p, ax=ax)
ax.set_xlabel(r'$\phi$')
ax.set_xlim(0.0, np.pi)
ax.set_ylabel(r'$\theta$')
ax.set_ylim(-np.pi, np.pi)
return fig, ax
#Input for NOMAD
LoadDiffCal(
InstrumentName='NOMAD',
Filename=
'/SNS/NOM/shared/CALIBRATION/2019_1_1B_CAL/NOM_calibrate_d122825_2019_01_17.h5',
WorkspaceName='NOM')
mask = mtd['NOM_mask']
#Input for POWGEN
#LoadDiffCal(InstrumentName='POWGEN',
# Filename='/SNS/PG3/shared/CALIBRATION/2019_1_11A_CAL/PG3_PAC_d2817_2019_01_22.h5',
# WorkspaceName='PG3')
#mask = mtd['PG3_mask']
fig, ax = PlotCalibration('NOM_group', 'NOM_cal', mask)
plt.show()
def PyExec(self):
in_Runs = self.getProperty("RunNumbers").value
maskWSname = self._getMaskWSname()
progress = Progress(self, 0., .25, 3)
# default arguments for AlignAndFocusPowder
alignAndFocusArgs = {
'TMax': 50000,
'RemovePromptPulseWidth': 1600,
'PreserveEvents': False,
'Dspacing': True, # binning parameters in d-space
'Params': self.getProperty("Binning").value
}
# workspace for loading metadata only to be used in LoadDiffCal and
# CreateGroupingWorkspace
metaWS = None
# either type of file-based calibration is stored in the same variable
calib = self.getProperty("Calibration").value
detcalFile = None
if calib == "Calibration File":
metaWS = self._loadMetaWS(in_Runs[0])
LoadDiffCal(Filename=self.getPropertyValue("CalibrationFilename"),
WorkspaceName='SNAP',
InputWorkspace=metaWS,
MakeGroupingWorkspace=False,
MakeMaskWorkspace=False)
alignAndFocusArgs['CalibrationWorkspace'] = 'SNAP_cal'
elif calib == 'DetCal File':
detcalFile = ','.join(self.getProperty('DetCalFilename').value)
progress.report('loaded calibration')
norm = self.getProperty("Normalization").value
if norm == "From Processed Nexus":
norm_File = self.getProperty("NormalizationFilename").value
normalizationWS = 'normWS'
LoadNexusProcessed(Filename=norm_File,
OutputWorkspace=normalizationWS)
progress.report('loaded normalization')
elif norm == "From Workspace":
normalizationWS = str(
self.getProperty("NormalizationWorkspace").value)
progress.report('')
else:
normalizationWS = None
progress.report('')
group = self._generateGrouping(in_Runs[0], metaWS, progress)
if metaWS is not None:
DeleteWorkspace(Workspace=metaWS)
Process_Mode = self.getProperty("ProcessingMode").value
prefix = self.getProperty("OptionalPrefix").value
# --------------------------- REDUCE DATA -----------------------------
Tag = 'SNAP'
if self.getProperty("LiveData").value:
Tag = 'Live'
progStart = .25
progDelta = (1. - progStart) / len(in_Runs)
for i, runnumber in enumerate(in_Runs):
self.log().notice("processing run %s" % runnumber)
self.log().information(str(self.get_IPTS_Local(runnumber)))
# put together output names
new_Tag = Tag
if len(prefix) > 0:
new_Tag += '_' + prefix
basename = '%s_%s_%s' % (new_Tag, runnumber, group)
if self.getProperty("LiveData").value:
raise RuntimeError('Live data is not currently supported')
else:
Load(Filename='SNAP' + str(runnumber),
OutputWorkspace=basename + '_red',
startProgress=progStart,
endProgress=progStart + .25 * progDelta)
progStart += .25 * progDelta
redWS = basename + '_red'
# overwrite geometry with detcal files
if calib == 'DetCal File':
LoadIsawDetCal(InputWorkspace=redWS, Filename=detcalFile)
# create unfocussed data if in set-up mode
if Process_Mode == "Set-Up":
unfocussedWksp = '{}_{}_d'.format(new_Tag, runnumber)
else:
unfocussedWksp = ''
AlignAndFocusPowder(
InputWorkspace=redWS,
OutputWorkspace=redWS,
MaskWorkspace=maskWSname, # can be empty string
GroupingWorkspace=group,
UnfocussedWorkspace=unfocussedWksp, # can be empty string
startProgress=progStart,
endProgress=progStart + .5 * progDelta,
**alignAndFocusArgs)
progStart += .5 * progDelta
# the rest takes up .25 percent of the run processing
progress = Progress(self, progStart, progStart + .25 * progDelta,
2)
# AlignAndFocusPowder leaves the data in time-of-flight
ConvertUnits(InputWorkspace=redWS,
OutputWorkspace=redWS,
Target='dSpacing',
EMode='Elastic')
# Edit instrument geometry to make final workspace smaller on disk
det_table = PreprocessDetectorsToMD(
Inputworkspace=redWS, OutputWorkspace='__SNAP_det_table')
polar = np.degrees(det_table.column('TwoTheta'))
azi = np.degrees(det_table.column('Azimuthal'))
EditInstrumentGeometry(Workspace=redWS,
L2=det_table.column('L2'),
Polar=polar,
Azimuthal=azi)
mtd.remove('__SNAP_det_table')
progress.report('simplify geometry')
# AlignAndFocus doesn't necessarily rebin the data correctly
if Process_Mode == "Set-Up":
Rebin(InputWorkspace=unfocussedWksp,
Params=alignAndFocusArgs['Params'],
Outputworkspace=unfocussedWksp)
NormaliseByCurrent(InputWorkspace=redWS, OutputWorkspace=redWS)
# normalize the data as requested
normalizationWS = self._generateNormalization(
redWS, norm, normalizationWS)
normalizedWS = None
if normalizationWS is not None:
normalizedWS = basename + '_nor'
Divide(LHSWorkspace=redWS,
RHSWorkspace=normalizationWS,
OutputWorkspace=normalizedWS)
ReplaceSpecialValues(Inputworkspace=normalizedWS,
OutputWorkspace=normalizedWS,
NaNValue='0',
NaNError='0',
InfinityValue='0',
InfinityError='0')
progress.report('normalized')
else:
progress.report()
# rename everything as appropriate and determine output workspace name
if normalizedWS is None:
outputWksp = redWS
else:
outputWksp = normalizedWS
if norm == "Extracted from Data" and Process_Mode == "Production":
DeleteWorkspace(Workspace=redWS)
DeleteWorkspace(Workspace=normalizationWS)
# Save requested formats
saveDir = self.getPropertyValue("OutputDirectory").strip()
if len(saveDir) <= 0:
self.log().notice('Using default save location')
saveDir = os.path.join(self.get_IPTS_Local(runnumber),
'shared', 'data')
self._save(saveDir, basename, outputWksp)
# set workspace as an output so it gets history
propertyName = 'OutputWorkspace_' + str(outputWksp)
self.declareProperty(
WorkspaceProperty(propertyName, outputWksp, Direction.Output))
self.setProperty(propertyName, outputWksp)
# declare some things as extra outputs in set-up
if Process_Mode != "Production":
prefix = 'OuputWorkspace_{:d}_'.format(i)
propNames = [prefix + it for it in ['d', 'norm', 'normalizer']]
wkspNames = [
'%s_%s_d' % (new_Tag, runnumber), basename + '_red',
'%s_%s_normalizer' % (new_Tag, runnumber)
]
for (propName, wkspName) in zip(propNames, wkspNames):
if mtd.doesExist(wkspName):
self.declareProperty(
WorkspaceProperty(propName, wkspName,
Direction.Output))
self.setProperty(propName, wkspName)
from mantid.simpleapi import Load, LoadDiffCal
import scippneutron as scn
ws = Load('PG3_4844_event.nxs')
ws = LoadDiffCal('PG3_golden.cal', InputWorkspace='ws', WorkspaceName='ws')
cal = scn.from_mantid(ws[0]).rename_dims({'row': 'spectrum'})
cal['tzero'].unit = 'us'
cal['difc'].unit = 'us/angstrom'
cal['difa'].unit = 'us/(angstrom*angstrom)'
cal.to_hdf5('PG3_4844_calibration.h5')