def _save_output(self):
"""
Save the output workspace to the user's default working directory
"""
from IndirectCommon import getDefaultWorkingDirectory
workdir = getDefaultWorkingDirectory()
file_path = os.path.join(workdir, self._output_workspace + '.nxs')
SaveNexusProcessed(InputWorkspace=self._output_workspace,
Filename=file_path)
logger.information('Output file : ' + file_path)
def _save_output(self):
"""
Save the output workspace to the user's default working directory
"""
from IndirectCommon import getDefaultWorkingDirectory
workdir = getDefaultWorkingDirectory()
file_path = os.path.join(workdir, self._output_workspace + '.nxs')
SaveNexusProcessed(InputWorkspace=self._output_workspace,
Filename=file_path)
if self._verbose:
logger.notice('Output file : ' + file_path)
def _process_output(self, workspace):
if self._save:
from mantid.simpleapi import SaveNexusProcessed
from IndirectCommon import getDefaultWorkingDirectory
workdir = getDefaultWorkingDirectory()
fit_path = os.path.join(workdir, workspace + '.nxs')
SaveNexusProcessed(InputWorkspace=workspace, Filename=fit_path)
logger.information('Fit file is ' + fit_path)
if self._plot:
from IndirectImport import import_mantidplot
mtd_plot = import_mantidplot()
mtd_plot.plotSpectrum(workspace, [0, 1, 2], True)
def PyExec(self):
from IndirectCommon import CheckHistZero, CheckElimits, StartTime, EndTime, getDefaultWorkingDirectory
sample_workspace = self.getPropertyValue('Sample')
output_workspace = self.getPropertyValue('OutputWorkspace')
factor = self.getProperty('Scale').value
emin = self.getProperty('EnergyMin').value
emax = self.getProperty('EnergyMax').value
erange = [emin, emax]
Verbose = self.getProperty('Verbose').value
Plot = self.getProperty('Plot').value
Save = self.getProperty('Save').value
StartTime('SofQWMoments')
num_spectra,num_w = CheckHistZero(sample_workspace)
if Verbose:
text = 'Sample %s has %d Q values & %d w values' % (sample_workspace, num_spectra, num_w)
logger.notice(text)
x = np.asarray(mtd[sample_workspace].readX(0))
CheckElimits(erange,x)
samWS = '__temp_sqw_moments_cropped'
CropWorkspace(InputWorkspace=sample_workspace, OutputWorkspace=samWS, XMin=erange[0], XMax=erange[1])
if Verbose:
logger.notice('Energy range is %f to %f' % (erange[0], erange[1]))
if factor > 0.0:
Scale(InputWorkspace=samWS, OutputWorkspace=samWS, Factor=factor, Operation='Multiply')
if Verbose:
logger.notice('y(q,w) scaled by %f' % factor)
#calculate delta x
ConvertToPointData(InputWorkspace=samWS, OutputWorkspace=samWS)
x = np.asarray(mtd[samWS].readX(0))
x_workspace = CreateWorkspace(OutputWorkspace="__temp_sqw_moments_x", DataX=x, DataY=x, UnitX="DeltaE")
#calculate moments
m0 = output_workspace + '_M0'
m1 = output_workspace + '_M1'
m2 = output_workspace + '_M2'
m3 = output_workspace + '_M3'
m4 = output_workspace + '_M4'
Multiply(x_workspace, samWS, OutputWorkspace=m1)
Multiply(x_workspace, m1, OutputWorkspace=m2)
Multiply(x_workspace, m2, OutputWorkspace=m3)
Multiply(x_workspace, m3, OutputWorkspace=m4)
DeleteWorkspace(m3)
ConvertToHistogram(InputWorkspace=samWS, OutputWorkspace=samWS)
Integration(samWS, OutputWorkspace=m0)
moments = [m1, m2, m4]
for moment_ws in moments:
ConvertToHistogram(InputWorkspace=moment_ws, OutputWorkspace=moment_ws)
Integration(moment_ws, OutputWorkspace=moment_ws)
Divide(moment_ws, m0, OutputWorkspace=moment_ws)
DeleteWorkspace(samWS)
DeleteWorkspace(x_workspace)
#create output workspace
extensions = ['_M0', '_M1', '_M2', '_M4']
for ext in extensions:
ws_name = output_workspace+ext
Transpose(InputWorkspace=ws_name, OutputWorkspace=ws_name)
ConvertToHistogram(InputWorkspace=ws_name, OutputWorkspace=ws_name)
ConvertUnits(InputWorkspace=ws_name, OutputWorkspace=ws_name, Target='MomentumTransfer', EMode='Indirect')
CopyLogs(InputWorkspace=sample_workspace, OutputWorkspace=ws_name)
AddSampleLog(Workspace=ws_name, LogName="energy_min", LogType="Number", LogText=str(emin))
AddSampleLog(Workspace=ws_name, LogName="energy_max", LogType="Number", LogText=str(emax))
AddSampleLog(Workspace=ws_name, LogName="scale_factor", LogType="Number", LogText=str(factor))
#group ouput workspace
group_workspaces = ','.join([output_workspace+ext for ext in extensions])
GroupWorkspaces(InputWorkspaces=group_workspaces,OutputWorkspace=output_workspace)
if Save:
workdir = getDefaultWorkingDirectory()
opath = os.path.join(workdir,output_workspace+'.nxs')
SaveNexusProcessed(InputWorkspace=output_workspace, Filename=opath)
if Verbose:
logger.notice('Output file : ' + opath)
if Plot:
self._plot_moments(output_workspace)
self.setProperty("OutputWorkspace", output_workspace)
EndTime('SofQWMoments')
def PyExec(self):
from IndirectCommon import CheckHistZero, CheckElimits, getDefaultWorkingDirectory
workflow_prog = Progress(self, start=0.0, end=1.0, nreports=20)
workflow_prog.report('Setting up algorithm')
sample_workspace = self.getPropertyValue('Sample')
output_workspace = self.getPropertyValue('OutputWorkspace')
factor = self.getProperty('Scale').value
emin = self.getProperty('EnergyMin').value
emax = self.getProperty('EnergyMax').value
erange = [emin, emax]
Plot = self.getProperty('Plot').value
Save = self.getProperty('Save').value
workflow_prog.report('Validating input')
num_spectra,num_w = CheckHistZero(sample_workspace)
logger.information('Sample %s has %d Q values & %d w values' % (sample_workspace, num_spectra, num_w))
x_data = np.asarray(mtd[sample_workspace].readX(0))
CheckElimits(erange,x_data)
workflow_prog.report('Cropping Workspace')
samWS = '__temp_sqw_moments_cropped'
CropWorkspace(InputWorkspace=sample_workspace, OutputWorkspace=samWS,
XMin=erange[0], XMax=erange[1])
logger.information('Energy range is %f to %f' % (erange[0], erange[1]))
if factor > 0.0:
workflow_prog.report('Scaling Workspace by factor %f' % factor)
Scale(InputWorkspace=samWS, OutputWorkspace=samWS, Factor=factor, Operation='Multiply')
logger.information('y(q,w) scaled by %f' % factor)
#calculate delta x
workflow_prog.report('Converting to point data')
ConvertToPointData(InputWorkspace=samWS, OutputWorkspace=samWS)
x_data = np.asarray(mtd[samWS].readX(0))
workflow_prog.report('Creating temporary data workspace')
x_workspace = CreateWorkspace(OutputWorkspace="__temp_sqw_moments_x",
DataX=x_data, DataY=x_data, UnitX="DeltaE")
#calculate moments
moments_0 = output_workspace + '_M0'
moments_1 = output_workspace + '_M1'
moments_2 = output_workspace + '_M2'
moments_3 = output_workspace + '_M3'
moments_4 = output_workspace + '_M4'
workflow_prog.report('Multiplying Workspaces by moments')
Multiply(x_workspace, samWS, OutputWorkspace=moments_1)
Multiply(x_workspace, moments_1, OutputWorkspace=moments_2)
Multiply(x_workspace, moments_2, OutputWorkspace=moments_3)
Multiply(x_workspace, moments_3, OutputWorkspace=moments_4)
DeleteWorkspace(moments_3)
workflow_prog.report('Converting to Histogram')
ConvertToHistogram(InputWorkspace=samWS, OutputWorkspace=samWS)
workflow_prog.report('Intergrating result')
Integration(samWS, OutputWorkspace=moments_0)
moments = [moments_1, moments_2, moments_4]
for moment_ws in moments:
workflow_prog.report('Processing workspace %s' % moment_ws)
ConvertToHistogram(InputWorkspace=moment_ws, OutputWorkspace=moment_ws)
Integration(moment_ws, OutputWorkspace=moment_ws)
Divide(moment_ws, moments_0, OutputWorkspace=moment_ws)
workflow_prog.report('Deleting Workspaces')
DeleteWorkspace(samWS)
DeleteWorkspace(x_workspace)
#create output workspace
extensions = ['_M0', '_M1', '_M2', '_M4']
for ext in extensions:
ws_name = output_workspace+ext
workflow_prog.report('Processing Workspace %s' % ext)
Transpose(InputWorkspace=ws_name, OutputWorkspace=ws_name)
ConvertToHistogram(InputWorkspace=ws_name, OutputWorkspace=ws_name)
ConvertUnits(InputWorkspace=ws_name, OutputWorkspace=ws_name,
Target='MomentumTransfer', EMode='Indirect')
CopyLogs(InputWorkspace=sample_workspace, OutputWorkspace=ws_name)
workflow_prog.report('Adding Sample logs to %s' % ws_name)
AddSampleLog(Workspace=ws_name, LogName="energy_min",
LogType="Number", LogText=str(emin))
AddSampleLog(Workspace=ws_name, LogName="energy_max",
LogType="Number", LogText=str(emax))
AddSampleLog(Workspace=ws_name, LogName="scale_factor",
LogType="Number", LogText=str(factor))
# Group output workspace
workflow_prog.report('Grouping OutputWorkspace')
group_workspaces = ','.join([output_workspace+ext for ext in extensions])
GroupWorkspaces(InputWorkspaces=group_workspaces, OutputWorkspace=output_workspace)
if Save:
workflow_prog.report('Saving Workspace')
workdir = getDefaultWorkingDirectory()
opath = os.path.join(workdir,output_workspace+'.nxs')
SaveNexusProcessed(InputWorkspace=output_workspace, Filename=opath)
logger.information('Output file : ' + opath)
if Plot:
workflow_prog.report('Plotting Workspace')
self._plot_moments(output_workspace)
self.setProperty("OutputWorkspace", output_workspace)
workflow_prog.report('Algorithm complete')
