def calculate(self, startx, endx):
""" Do Le bail calculation
"""
if (self._inputIsSetup and self._outputIsSetup) is False:
raise NotImplementedError("Either input or output is not setup: inputIsStepUp = %s, outputIsSetup = %s" %
(str(self._inputIsSetup), str(self._outputIsSetup)))
self.glog.information("**** Calculate: DataWorksapce = %s" % (str(self.datawsname)))
self.glog.information("**** Fit range: %f, %f" % (startx, endx))
self.glog.information("**** Profile workspace = %s, Reflection workspace = %s" % (
self.inprofilewsname, self.inreflectionwsname))
api.LeBailFit(
Function = 'Calculation',
InputWorkspace = self.datawsname,
OutputWorkspace = self.outwsname,
InputParameterWorkspace = self.inprofilewsname,
OutputParameterWorkspace= self.outprofilewsname,
InputHKLWorkspace = self.inreflectionwsname,
OutputPeaksWorkspace = self.outreflectionwsname,
FitRegion = '%f, %f' % (startx, endx),
PeakType = self.peaktype,
BackgroundType = self.bkgdtype,
UseInputPeakHeights = False,
PeakRadius = '8',
BackgroundParametersWorkspace = self.bkgdtablewsname
)
return
def refine(self, numsteps, parameternames, startx, endx):
""" Main execution body (doStep4)
"""
# Check validity
if (self._inputIsSetup and self._outputIsSetup) is False:
raise NotImplementedError("Either input or output is not setup.")
self.glog.debug("[Refine] Input profile workspace = %s" % (self.inprofilewsname))
# Update parameters' fit table
if numsteps > 0:
# Set up the default parameters to refine
# Set up the parameters to refine
# FIXME - It is found that in the 'load' mode, a ID???_Group_2 might be generated by running
# UpdatePeakParameterTableValue(). It is not a real new table workspace, but a link
# to the 'inprofilewsname'
# There must be something wrong in AnalysisDataService.
api.UpdatePeakParameterTableValue(
InputWorkspace = self.inprofilewsname,
Column = "FitOrTie",
NewStringValue = "tie")
api.UpdatePeakParameterTableValue(
InputWorkspace = self.inprofilewsname,
Column = "FitOrTie",
ParameterNames = parameternames,
NewStringValue = "fit")
# Limit the range of MC
if parameternames.count("Width") > 0:
#self.cwl = 1.33
UpdatePeakParameterTableValue(
InputWorkspace = self.inprofilewsname,
Column = "Min",
ParameterNames = ["Width"],
NewFloatValue = 0.50) #cwl*0.25)
UpdatePeakParameterTableValue(
InputWorkspace = self.inprofilewsname,
Column = "Max",
ParameterNames = ["Width"],
NewFloatValue = 1.25) #cwl*4.0)
# Generate Monte carlo table
wsname = "MCSetupParameterTable"
if self.peaktype == "NeutronBk2BkExpConvPVoigt":
tablews = generateMCSetupTableProf9(wsname)
elif self.peaktype == "ThermalNeutronBk2BkExpConvPVoigt":
tablews = generateMCSetupTableProf10(wsname)
else:
raise NotImplementedError("Peak type %s is not supported to set up MC table." % (self.peaktype))
api.LeBailFit(
InputWorkspace = self.datawsname,
OutputWorkspace = self.outwsname,
InputParameterWorkspace = self.inprofilewsname,
OutputParameterWorkspace = self.outprofilewsname,
InputHKLWorkspace = self.inreflectionwsname,
OutputPeaksWorkspace = self.outreflectionwsname,
FitRegion = '%f, %f' % (startx, endx),
Function = 'MonteCarlo',
NumberMinimizeSteps = numsteps,
PeakType = self.peaktype,
BackgroundType = self.bkgdtype,
BackgroundParametersWorkspace = self.bkgdtablewsname,
UseInputPeakHeights = False,
PeakRadius ='8',
Minimizer = 'Levenberg-Marquardt',
MCSetupWorkspace = tablews,
Damping = '5.0',
RandomSeed = 0,
AnnealingTemperature = 100.0,
DrunkenWalk = True)
# ENDIF (step)
return
