def PyExec(self):
_load_inst = bool(self.getProperty("LoadInstrument").value)
_detcal = bool(self.getProperty("DetCal").value)
_masking = bool(self.getProperty("MaskFile").value)
_outWS_name = self.getPropertyValue("OutputWorkspace")
_UB = bool(self.getProperty("UBMatrix").value)
MinValues = self.getProperty("MinValues").value
MaxValues = self.getProperty("MaxValues").value
if self.getProperty("OverwriteExisting").value:
if mtd.doesExist(_outWS_name):
DeleteWorkspace(_outWS_name)
progress = Progress(self, 0.0, 1.0,
len(self.getProperty("Filename").value))
for run in self.getProperty("Filename").value:
logger.notice("Working on " + run)
Load(Filename=run,
OutputWorkspace='__run',
FilterByTofMin=self.getProperty("FilterByTofMin").value,
FilterByTofMax=self.getProperty("FilterByTofMax").value,
FilterByTimeStop=self.getProperty("FilterByTimeStop").value)
if _load_inst:
LoadInstrument(
Workspace='__run',
Filename=self.getProperty("LoadInstrument").value,
RewriteSpectraMap=False)
if _detcal:
LoadIsawDetCal(InputWorkspace='__run',
Filename=self.getProperty("DetCal").value)
if _masking:
if not mtd.doesExist('__mask'):
LoadMask(Instrument=mtd['__run'].getInstrument().getName(),
InputFile=self.getProperty("MaskFile").value,
OutputWorkspace='__mask')
MaskDetectors(Workspace='__run', MaskedWorkspace='__mask')
if self.getProperty('SetGoniometer').value:
SetGoniometer(
Workspace='__run',
Goniometers=self.getProperty('Goniometers').value,
Axis0=self.getProperty('Axis0').value,
Axis1=self.getProperty('Axis1').value,
Axis2=self.getProperty('Axis2').value)
if _UB:
LoadIsawUB(InputWorkspace='__run',
Filename=self.getProperty("UBMatrix").value)
if len(MinValues) == 0 or len(MaxValues) == 0:
MinValues, MaxValues = ConvertToMDMinMaxGlobal(
'__run',
dEAnalysisMode='Elastic',
Q3DFrames='HKL',
QDimensions='Q3D')
ConvertToMD(
InputWorkspace='__run',
OutputWorkspace=_outWS_name,
QDimensions='Q3D',
dEAnalysisMode='Elastic',
Q3DFrames='HKL',
QConversionScales='HKL',
Uproj=self.getProperty('Uproj').value,
Vproj=self.getProperty('Vproj').value,
Wproj=self.getProperty('Wproj').value,
MinValues=MinValues,
MaxValues=MaxValues,
SplitInto=self.getProperty('SplitInto').value,
SplitThreshold=self.getProperty('SplitThreshold').value,
MaxRecursionDepth=self.getProperty(
'MaxRecursionDepth').value,
OverwriteExisting=False)
else:
if len(MinValues) == 0 or len(MaxValues) == 0:
MinValues, MaxValues = ConvertToMDMinMaxGlobal(
'__run',
dEAnalysisMode='Elastic',
Q3DFrames='Q',
QDimensions='Q3D')
ConvertToMD(
InputWorkspace='__run',
OutputWorkspace=_outWS_name,
QDimensions='Q3D',
dEAnalysisMode='Elastic',
Q3DFrames='Q_sample',
Uproj=self.getProperty('Uproj').value,
Vproj=self.getProperty('Vproj').value,
Wproj=self.getProperty('Wproj').value,
MinValues=MinValues,
MaxValues=MaxValues,
SplitInto=self.getProperty('SplitInto').value,
SplitThreshold=self.getProperty('SplitThreshold').value,
MaxRecursionDepth=self.getProperty(
'MaxRecursionDepth').value,
OverwriteExisting=False)
DeleteWorkspace('__run')
progress.report()
if mtd.doesExist('__mask'):
DeleteWorkspace('__mask')
self.setProperty("OutputWorkspace", mtd[_outWS_name])
def _determine_single_crystal_diffraction(self):
"""
All work related to the determination of the diffraction pattern
"""
a, b, c = self.getProperty('LatticeSizes').value
alpha, beta, gamma = self.getProperty('LatticeAngles').value
u = self.getProperty('VectorU').value
v = self.getProperty('VectorV').value
uproj = self.getProperty('Uproj').value
vproj = self.getProperty('Vproj').value
wproj = self.getProperty('Wproj').value
n_bins = self.getProperty('NBins').value
self._n_bins = (n_bins, n_bins, 1)
axis0 = '{},0,1,0,1'.format(self.getProperty('PsiAngleLog').value)
axis1 = '{},0,1,0,1'.format(self.getProperty('PsiOffset').value)
# Options for SetUB independent of run
ub_args = dict(a=a,
b=b,
c=c,
alpha=alpha,
beta=beta,
gamma=gamma,
u=u,
v=v)
min_values = None
# Options for algorithm ConvertToMD independent of run
convert_to_md_kwargs = dict(QDimensions='Q3D',
dEAnalysisMode='Elastic',
Q3DFrames='HKL',
QConversionScales='HKL',
Uproj=uproj,
Vproj=vproj,
Wproj=wproj)
md_norm_scd_kwargs = None # Options for algorithm MDNormSCD
# Find solid angle and flux
if self._vanadium_files:
kwargs = dict(Filename='+'.join(self._vanadium_files),
MaskFile=self.getProperty("MaskFile").value,
MomentumMin=self._momentum_range[0],
MomentumMax=self._momentum_range[1])
_t_solid_angle, _t_int_flux = \
MDNormSCDPreprocessIncoherent(**kwargs)
else:
_t_solid_angle = self.nominal_solid_angle('_t_solid_angle')
_t_int_flux = self.nominal_integrated_flux('_t_int_flux')
# Process a sample at a time
run_numbers = self._getRuns(self.getProperty("RunNumbers").value,
doIndiv=True)
run_numbers = list(itertools.chain.from_iterable(run_numbers))
diffraction_reporter = Progress(self,
start=0.0,
end=1.0,
nreports=len(run_numbers))
for i_run, run in enumerate(run_numbers):
_t_sample = self._mask_t0_crop(run, '_t_sample')
# Set Goniometer and UB matrix
SetGoniometer(_t_sample, Axis0=axis0, Axis1=axis1)
SetUB(_t_sample, **ub_args)
if self._bkg:
self._bkg.run().getGoniometer().\
setR(_t_sample.run().getGoniometer().getR())
SetUB(self._bkg, **ub_args)
# Determine limits for momentum transfer in HKL space. Needs to be
# done only once. We use the first run.
if min_values is None:
kwargs = dict(QDimensions='Q3D',
dEAnalysisMode='Elastic',
Q3DFrames='HKL')
min_values, max_values = ConvertToMDMinMaxGlobal(
_t_sample, **kwargs)
convert_to_md_kwargs.update({
'MinValues': min_values,
'MaxValues': max_values
})
# Convert to MD
_t_md = ConvertToMD(_t_sample,
OutputWorkspace='_t_md',
**convert_to_md_kwargs)
if self._bkg:
_t_bkg_md = ConvertToMD(self._bkg,
OutputWorkspace='_t_bkg_md',
**convert_to_md_kwargs)
# Determine aligned dimensions. Need to be done only once
if md_norm_scd_kwargs is None:
aligned = list()
for i_dim in range(3):
kwargs = {
'name': _t_md.getDimension(i_dim).name,
'min': min_values[i_dim],
'max': max_values[i_dim],
'n_bins': self._n_bins[i_dim]
}
aligned.append(
'{name},{min},{max},{n_bins}'.format(**kwargs))
md_norm_scd_kwargs = dict(AlignedDim0=aligned[0],
AlignedDim1=aligned[1],
AlignedDim2=aligned[2],
FluxWorkspace=_t_int_flux,
SolidAngleWorkspace=_t_solid_angle,
SkipSafetyCheck=True)
# Normalize sample by solid angle and integrated flux;
# Accumulate runs into the temporary workspaces
MDNormSCD(_t_md,
OutputWorkspace='_t_data',
OutputNormalizationWorkspace='_t_norm',
TemporaryDataWorkspace='_t_data'
if mtd.doesExist('_t_data') else None,
TemporaryNormalizationWorkspace='_t_norm'
if mtd.doesExist('_t_norm') else None,
**md_norm_scd_kwargs)
if self._bkg:
MDNormSCD(_t_bkg_md,
OutputWorkspace='_t_bkg_data',
OutputNormalizationWorkspace='_t_bkg_norm',
TemporaryDataWorkspace='_t_bkg_data'
if mtd.doesExist('_t_bkg_data') else None,
TemporaryNormalizationWorkspace='_t_bkg_norm'
if mtd.doesExist('_t_bkg_norm') else None,
**md_norm_scd_kwargs)
message = 'Processing sample {} of {}'.\
format(i_run+1, len(run_numbers))
diffraction_reporter.report(message)
self._temps.workspaces.append('PreprocessedDetectorsWS') # to remove
# Iteration over the sample runs is done.
# Division by vanadium, subtract background, and rename workspaces
name = self.getPropertyValue("OutputWorkspace")
_t_data = DivideMD(LHSWorkspace='_t_data', RHSWorkspace='_t_norm')
if self._bkg:
_t_bkg_data = DivideMD(LHSWorkspace='_t_bkg_data',
RHSWorkspace='_t_bkg_norm')
_t_scale = CreateSingleValuedWorkspace(DataValue=self._bkg_scale)
_t_bkg_data = MultiplyMD(_t_bkg_data, _t_scale)
ws = MinusMD(_t_data, _t_bkg_data)
RenameWorkspace(_t_data, OutputWorkspace=name + '_dat')
RenameWorkspace(_t_bkg_data, OutputWorkspace=name + '_bkg')
else:
ws = _t_data
RenameWorkspace(ws, OutputWorkspace=name)
self.setProperty("OutputWorkspace", ws)
diffraction_reporter.report(len(run_numbers), 'Done')
def PyExec(self):
self._load_inst = bool(self.getProperty("LoadInstrument").value)
self._apply_cal = bool(self.getProperty("ApplyCalibration").value)
self._detcal = bool(self.getProperty("DetCal").value)
self._copy_params = bool(
self.getProperty("CopyInstrumentParameters").value)
self._masking = bool(self.getProperty("MaskFile").value)
_outWS_name = self.getPropertyValue("OutputWorkspace")
_UB = bool(self.getProperty("UBMatrix").value)
self.XMin = self.getProperty("MomentumMin").value
self.XMax = self.getProperty("MomentumMax").value
MinValues = self.getProperty("MinValues").value
MaxValues = self.getProperty("MaxValues").value
if self.getProperty("OverwriteExisting").value:
if mtd.doesExist(_outWS_name):
DeleteWorkspace(_outWS_name)
progress = Progress(self, 0.0, 1.0,
len(self.getProperty("Filename").value))
for run in self.getProperty("Filename").value:
logger.notice("Working on " + run)
self.load_file_and_apply(run, '__run')
if self.getProperty('SetGoniometer').value:
SetGoniometer(
Workspace='__run',
Goniometers=self.getProperty('Goniometers').value,
Axis0=self.getProperty('Axis0').value,
Axis1=self.getProperty('Axis1').value,
Axis2=self.getProperty('Axis2').value)
if _UB:
LoadIsawUB(InputWorkspace='__run',
Filename=self.getProperty("UBMatrix").value)
if len(MinValues) == 0 or len(MaxValues) == 0:
MinValues, MaxValues = ConvertToMDMinMaxGlobal(
'__run',
dEAnalysisMode='Elastic',
Q3DFrames='Q' if self.getProperty('QFrame').value
== 'Q_sample' else 'HKL',
QDimensions='Q3D')
ConvertToMD(
InputWorkspace='__run',
OutputWorkspace=_outWS_name,
QDimensions='Q3D',
dEAnalysisMode='Elastic',
Q3DFrames=self.getProperty('QFrame').value,
QConversionScales='Q in A^-1'
if self.getProperty('QFrame').value == 'Q_sample' else 'HKL',
Uproj=self.getProperty('Uproj').value,
Vproj=self.getProperty('Vproj').value,
Wproj=self.getProperty('Wproj').value,
MinValues=MinValues,
MaxValues=MaxValues,
SplitInto=self.getProperty('SplitInto').value,
SplitThreshold=self.getProperty('SplitThreshold').value,
MaxRecursionDepth=self.getProperty('MaxRecursionDepth').value,
OverwriteExisting=False)
DeleteWorkspace('__run')
progress.report()
if mtd.doesExist('__mask'):
DeleteWorkspace('__mask')
self.setProperty("OutputWorkspace", mtd[_outWS_name])