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Merge branch 'feature/5300_moments_sqw_tab' into develop
Refs #5300 Conflicts: Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/ConvertToEnergy.ui Code/Mantid/MantidQt/CustomInterfaces/src/Indirect.cpp
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Code/Mantid/Framework/PythonInterface/plugins/algorithms/WorkflowAlgorithms/Moments.py
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,60 +1,137 @@ | ||
| """*WIKI* | ||
| Calculates the <math>n^{th}</math> moment <math>M_n</math> of <math>S(Q,w)</math> where <math>M_n</math> is the integral of <math>w^n*S(Q,w)</math> over all w for <math>n=0</math> to 4. | ||
| Calculates the <math>n^{th}</math> moment <math>M_n</math> of <math>y(Q,w)</math> where <math>M_n</math> is the integral of <math>w^n*y(Q,w)</math> over all w for <math>n=0</math> to 4. | ||
| *WIKI*""" | ||
| # Algorithm to start Bayes programs | ||
| from mantid.simpleapi import * | ||
| from mantid.api import PythonAlgorithm, AlgorithmFactory | ||
| from mantid.kernel import StringListValidator, StringMandatoryValidator | ||
| from mantid import config | ||
| import os.path | ||
| from mantid.api import PythonAlgorithm, AlgorithmFactory, MatrixWorkspaceProperty, WorkspaceGroupProperty | ||
| from mantid.kernel import Direction | ||
| from mantid import config, logger | ||
| import sys, os.path, numpy as np | ||
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| class Moments(PythonAlgorithm): | ||
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| def category(self): | ||
| return "Workflow\\MIDAS;PythonAlgorithms" | ||
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| def PyInit(self): | ||
| self.setOptionalMessage("Calculates the nth moment of S(q,w)") | ||
| self.setWikiSummary("Calculates the nth moment of S(q,w)") | ||
| self.setOptionalMessage("Calculates the nth moment of y(q,w)") | ||
| self.setWikiSummary("Calculates the nth moment of y(q,w)") | ||
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| self.declareProperty(name='InputType',defaultValue='File',validator=StringListValidator(['File','Workspace']), doc='Origin of data input - File or Workspace') | ||
| self.declareProperty(name='Instrument',defaultValue='iris',validator=StringListValidator(['irs','iris','osi','osiris']), doc='Instrument') | ||
| self.declareProperty(name='Analyser',defaultValue='graphite002',validator=StringListValidator(['graphite002','graphite004']), doc='Analyser & reflection') | ||
| self.declareProperty(name='SamNumber',defaultValue='',validator=StringMandatoryValidator(), doc='Sample run number') | ||
| self.declareProperty(MatrixWorkspaceProperty("Sample", "", Direction.Input), doc="Sample to use.") | ||
| self.declareProperty(name='EnergyMin', defaultValue=-0.5, doc='Minimum energy for fit. Default=-0.5') | ||
| self.declareProperty(name='EnergyMax', defaultValue=0.5, doc='Maximum energy for fit. Default=0.5') | ||
| self.declareProperty(name='MultiplyBy', defaultValue=1.0, doc='Scale factor to multiply S(Q,w). Default=1.0') | ||
| self.declareProperty('Verbose',defaultValue=True, doc='Switch Verbose Off/On') | ||
| self.declareProperty('Plot',defaultValue=True, doc='Switch Plot Off/On') | ||
| self.declareProperty('Save',defaultValue=False, doc='Switch Save result to nxs file Off/On') | ||
| self.declareProperty(name='Scale', defaultValue=1.0, doc='Scale factor to multiply y(Q,w). Default=1.0') | ||
| self.declareProperty(name='Verbose', defaultValue=False, doc='Switch Verbose Off/On') | ||
| self.declareProperty(name='Plot', defaultValue=False, doc='Switch Plot Off/On') | ||
| self.declareProperty(name='Save', defaultValue=False, doc='Switch Save result to nxs file Off/On') | ||
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| self.declareProperty(WorkspaceGroupProperty("OutputWorkspace", "", Direction.Output), doc="group_workspace workspace that includes all calculated moments.") | ||
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| def PyExec(self): | ||
| from IndirectCommon import CheckHistZero, CheckElimits, StartTime, EndTime, getDefaultWorkingDirectory | ||
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| 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] | ||
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| Verbose = self.getProperty('Verbose').value | ||
| Plot = self.getProperty('Plot').value | ||
| Save = self.getProperty('Save').value | ||
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| StartTime('Moments') | ||
| num_spectra,num_w = CheckHistZero(sample_workspace) | ||
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| if Verbose: | ||
| text = 'Sample %s has %d Q values & %d w values' % (sample_workspace, num_spectra, num_w) | ||
| logger.notice(text) | ||
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| x = np.asarray(mtd[sample_workspace].readX(0)) | ||
| CheckElimits(erange,x) | ||
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| samWS = '__moments_cropped_ws' | ||
| CropWorkspace(InputWorkspace=sample_workspace, OutputWorkspace=samWS, XMin=erange[0], XMax=erange[1]) | ||
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| if Verbose: | ||
| logger.notice('Energy range is %f to %f' % (erange[0], erange[1])) | ||
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| if factor > 0.0: | ||
| Scale(InputWorkspace=samWS, OutputWorkspace=samWS, Factor=factor, Operation='Multiply') | ||
| if Verbose: | ||
| logger.notice('y(q,w) scaled by %f' % factor) | ||
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| #calculate delta x | ||
| x = np.asarray(mtd[samWS].readX(0)) | ||
| delta_x = x[1:] - x[:-1] | ||
| x = x[:-1] | ||
| #calculate moments for workspace | ||
| yM0, yM1, yM2, yM3, yM4 = [],[],[],[],[] | ||
| for index in range(num_spectra): | ||
| if Verbose: | ||
| logger.notice('group_workspace %d at Q = %d' % (index+1, index)) | ||
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| y = np.asarray(mtd[samWS].readY(index)) | ||
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| S0 = y * delta_x | ||
| m0 = np.sum(S0) | ||
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| S1 = (x * S0) | ||
| m1 = np.sum(S1) / m0 | ||
| S2 = x * S1 | ||
| m2 = np.sum(S2) / m0 | ||
| S3 = x * S2 | ||
| m3 = np.sum(S3) / m0 | ||
| S4 = x * S3 | ||
| m4 = np.sum(S4) / m0 | ||
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| if Verbose: | ||
| text = 'M0 = %f ; M2 = %f ; M4 = %f' % (m0, m2, m4) | ||
| logger.notice(text) | ||
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| yM0.append(m0) | ||
| yM1.append(m1) | ||
| yM2.append(m2) | ||
| yM4.append(m4) | ||
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| output_workspace = output_workspace + '_Moments' | ||
| Q = np.arange(num_spectra) | ||
| CreateWorkspace(OutputWorkspace=output_workspace+'_M0', DataX=Q, DataY=yM0, | ||
| Nspec=1, UnitX='MomentumTransfer') | ||
| CreateWorkspace(OutputWorkspace=output_workspace+'_M1', DataX=Q, DataY=yM1, | ||
| Nspec=1, UnitX='MomentumTransfer') | ||
| CreateWorkspace(OutputWorkspace=output_workspace+'_M2', DataX=Q, DataY=yM2, | ||
| Nspec=1, UnitX='MomentumTransfer') | ||
| CreateWorkspace(OutputWorkspace=output_workspace+'_M4', DataX=Q, DataY=yM4, | ||
| Nspec=1, UnitX='MomentumTransfer') | ||
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| group_workspaces = output_workspace+'_M0,'+output_workspace+'_M1,'+output_workspace+'_M2,'+output_workspace+'_M4' | ||
| GroupWorkspaces(InputWorkspaces=group_workspaces,OutputWorkspace=output_workspace) | ||
| DeleteWorkspace(samWS) | ||
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| if Save: | ||
| workdir = getDefaultWorkingDirectory() | ||
| opath = os.path.join(workdir,output_workspace+'.nxs') | ||
| SaveNexusProcessed(InputWorkspace=output_workspace, Filename=opath) | ||
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| if Verbose: | ||
| logger.notice('Output file : ' + opath) | ||
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| if Plot: | ||
| self._plot_moments(output_workspace) | ||
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| self.log().information('Moments calculation') | ||
| inType = self.getPropertyValue('InputType') | ||
| prefix = self.getPropertyValue('Instrument') | ||
| ana = self.getPropertyValue('Analyser') | ||
| sn = self.getPropertyValue('SamNumber') | ||
| sam = prefix+sn+'_'+ana+'_sqw' | ||
| emin = self.getPropertyValue('EnergyMin') | ||
| emax = self.getPropertyValue('EnergyMax') | ||
| erange = [float(emin), float(emax)] | ||
| factor = self.getPropertyValue('MultiplyBy') | ||
| factor = float(factor) | ||
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| verbOp = self.getProperty('Verbose').value | ||
| plotOp = self.getProperty('Plot').value | ||
| saveOp = self.getProperty('Save').value | ||
| workdir = config['defaultsave.directory'] | ||
| if inType == 'File': | ||
| spath = os.path.join(workdir, sam+'.nxs') # path name for sample nxs file | ||
| self.log().notice('Input from File : '+spath) | ||
| LoadNexus(Filename=spath, OutputWorkspace=sam) | ||
| else: | ||
| self.log().notice('Input from Workspace : '+sam) | ||
| from IndirectEnergyConversion import SqwMoments | ||
| SqwMoments(sam,erange,factor,verbOp,plotOp,saveOp) | ||
| self.setProperty("OutputWorkspace", output_workspace) | ||
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| EndTime('Moments') | ||
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| def _plot_moments(self, inputWS): | ||
| from IndirectImport import import_mantidplot | ||
| mp = import_mantidplot() | ||
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| m0_plot=mp.plotSpectrum(inputWS+'_M0',0) | ||
| m2_plot=mp.plotSpectrum([inputWS+'_M2',inputWS+'_M4'],0) | ||
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| AlgorithmFactory.subscribe(Moments) # Register algorithm with Mantid |
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