def PyExec(self):
self._loadCharacterizations()
charac = ""
if mtd.doesExist("characterizations"):
charac = "characterizations"
# arguments for both AlignAndFocusPowder and AlignAndFocusPowderFromFiles
self._alignArgs['OutputWorkspace'] = self.getPropertyValue("OutputWorkspace")
self._alignArgs['RemovePromptPulseWidth'] = self.getProperty("RemovePromptPulseWidth").value
self._alignArgs['CompressTolerance'] = COMPRESS_TOL_TOF
self._alignArgs['PreserveEvents'] = True
self._alignArgs['CalFileName'] = self.getProperty("CalibrationFile").value
self._alignArgs['Params']=self.getProperty("Binning").value
self._alignArgs['ResampleX']=self.getProperty("ResampleX").value
self._alignArgs['Dspacing']=True
self._alignArgs['CropWavelengthMin'] = self.getProperty('CropWavelengthMin').value
self._alignArgs['CropWavelengthMax'] = self.getProperty('CropWavelengthMax').value
self._alignArgs['ReductionProperties'] = '__snspowderreduction'
wksp = self.getProperty("InputWorkspace").value
if wksp is None: # run from file with caching
wksp = AlignAndFocusPowderFromFiles(Filename=self.getProperty("Filename").value,
CacheDir=self.getProperty("CacheDir").value,
MaxChunkSize=self.getProperty("MaxChunkSize").value,
FilterBadPulses=self.getProperty("FilterBadPulses").value,
Characterizations=charac,
FrequencyLogNames=self.getProperty("FrequencyLogNames").value,
WaveLengthLogNames=self.getProperty("WaveLengthLogNames").value,
**(self._alignArgs))
else: # process the input workspace
self.log().information("Using input workspace. Ignoring properties 'Filename', " +
"'OutputWorkspace', 'MaxChunkSize', and 'FilterBadPulses'")
# get the correct row of the table
PDDetermineCharacterizations(InputWorkspace=wksp,
Characterizations=charac,
ReductionProperties="__snspowderreduction",
FrequencyLogNames=self.getProperty("FrequencyLogNames").value,
WaveLengthLogNames=self.getProperty("WaveLengthLogNames").value)
wksp = AlignAndFocusPowder(InputWorkspace=wksp,
**(self._alignArgs))
wksp = NormaliseByCurrent(InputWorkspace=wksp, OutputWorkspace=wksp)
wksp.getRun()['gsas_monitor'] = 1
if self._iparmFile is not None:
wksp.getRun()['iparm_file'] = self._iparmFile
wksp = SetUncertainties(InputWorkspace=wksp, OutputWorkspace=wksp,
SetError="sqrtOrOne")
SaveGSS(InputWorkspace=wksp,
Filename=self.getProperty("PDFgetNFile").value,
SplitFiles=False, Append=False,
MultiplyByBinWidth=False,
Bank=mantid.pmds["__snspowderreduction"]["bank"].value,
Format="SLOG", ExtendedHeader=True)
self.setProperty("OutputWorkspace", wksp)
def _alignAndFocus(self, filename, wkspname, detCalFilename,
withUnfocussed, progStart, progDelta):
# create the unfocussed name
if withUnfocussed:
unfocussed = wkspname.replace('_red', '')
unfocussed = unfocussed + '_d'
else:
unfocussed = ''
# process the data
if detCalFilename:
progEnd = progStart + .45 * progDelta
# have to load and override the instrument here
Load(Filename=filename,
OutputWorkspace=wkspname,
startProgress=progStart,
endProgress=progEnd)
progStart = progEnd
progEnd += .45 * progDelta
LoadIsawDetCal(InputWorkspace=wkspname, Filename=detCalFilename)
AlignAndFocusPowder(
InputWorkspace=wkspname,
OutputWorkspace=wkspname,
UnfocussedWorkspace=unfocussed, # can be empty string
startProgress=progStart,
endProgress=progEnd,
**self.alignAndFocusArgs)
progStart = progEnd
else:
progEnd = progStart + .9 * progDelta
# pass all of the work to the child algorithm
AlignAndFocusPowderFromFiles(
Filename=filename,
OutputWorkspace=wkspname,
MaxChunkSize=self.chunkSize,
UnfocussedWorkspace=unfocussed, # can be empty string
startProgress=progStart,
endProgress=progEnd,
**self.alignAndFocusArgs)
progStart = progEnd
progEnd = progStart + .1 * progDelta
NormaliseByCurrent(InputWorkspace=wkspname,
OutputWorkspace=wkspname,
startProgress=progStart,
endProgress=progEnd)
return wkspname, unfocussed
def load(ws_name,
input_files,
geometry=None,
chemical_formula=None,
mass_density=None,
**align_and_focus_args):
AlignAndFocusPowderFromFiles(OutputWorkspace=ws_name,
Filename=input_files,
Absorption=None,
**align_and_focus_args)
NormaliseByCurrent(InputWorkspace=ws_name,
OutputWorkspace=ws_name,
RecalculatePCharge=True)
if geometry and chemical_formula and mass_density:
set_sample(ws_name, geometry, chemical_formula, mass_density)
ConvertUnits(InputWorkspace=ws_name,
OutputWorkspace=ws_name,
Target="MomentumTransfer",
EMode="Elastic")
return ws_name