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Update IndirectBayes to use a WorkspaceGroup to hold all spectra.
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Refs #7427
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@martyngigg
martyngigg committed Jul 11, 2013
1 parent c330139 commit 61c141d
Showing 1 changed file with 57 additions and 49 deletions.
106 changes: 57 additions & 49 deletions Code/Mantid/scripts/Inelastic/IndirectBayes.py
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Original file line number Diff line number Diff line change
Expand Up @@ -136,32 +136,33 @@ def CheckBinning(nbins):
return nbin,nrbin

# QLines programs

def QLRun(program,samWS,resWS,rsname,erange,nbins,fitOp,wfile,Loop,Verbose,Plot,Save):
StartTime(program)
workdir = config['defaultsave.directory']
array_len = 4096 # length of array in Fortran
facility = config['default.facility']
array_len = 4096 # length of array in Fortran
CheckXrange(erange,'Energy')
nbin,nrbin = CheckBinning(nbins)
if Verbose:
logger.notice('Sample is ' + samWS)
logger.notice('Resolution is ' + resWS)
CheckAnalysers(samWS,resWS,Verbose)
if facility == 'ISIS':
CheckAnalysers(samWS,resWS,Verbose)
efix = getEfixed(samWS)
theta,Q = GetThetaQ(samWS)
nsam,ntc = CheckHistZero(samWS)
if Loop != True:
nsam = 1
efix = getEfixed(samWS)
theta,Q = GetThetaQ(samWS)
nres,ntr = CheckHistZero(resWS)
if program == 'QL':
if nres == 1:
prog = 'QLr' # res file
prog = 'QLr' # res file
else:
prog = 'QLd' # data file
prog = 'QLd' # data file
CheckHistSame(samWS,'Sample',resWS,'Resolution')
if program == 'QSe':
if nres == 1:
prog = 'QSe' # res file
prog = 'QSe' # res file
else:
error = 'Stretched Exp ONLY works with RES file'
logger.notice('ERROR *** ' + error)
Expand Down Expand Up @@ -194,7 +195,7 @@ def QLRun(program,samWS,resWS,rsname,erange,nbins,fitOp,wfile,Loop,Verbose,Plot,
wrkr.ljust(140,' ')
wrk = [wrks, wrkr]
#
if program == 'QL': # initialise probability list
if program == 'QL': # initialise probability list
prob0 = []
prob1 = []
prob2 = []
Expand All @@ -217,7 +218,7 @@ def QLRun(program,samWS,resWS,rsname,erange,nbins,fitOp,wfile,Loop,Verbose,Plot,
mm = m
else:
mm = 0
Nb,Xb,Yb,Eb = GetXYE(resWS,mm,array_len) # get resolution data
Nb,Xb,Yb,Eb = GetXYE(resWS,mm,array_len) # get resolution data
numb = [nsam, nsp, ntc, Ndat, nbin, Imin, Imax, Nb, nrbin]
rscl = 1.0
reals = [efix, theta[m], rscl, bnorm]
Expand All @@ -226,18 +227,19 @@ def QLRun(program,samWS,resWS,rsname,erange,nbins,fitOp,wfile,Loop,Verbose,Plot,
Xdat,Xb,Yb,Wy,We,dtn,xsc,
wrks,wrkr,lwrk)
message = ' Log(prob) : '+str(yprob[0])+' '+str(yprob[1])+' '+str(yprob[2])+' '+str(yprob[3])
if Verbose:
logger.notice(message)
if prog == 'QLd':
nd,xout,yout,eout,yfit,yprob=QLd.qldata(numb,Xv,Yv,Ev,reals,fitOp,
Xdat,Xb,Yb,Eb,Wy,We,
Xdat,Xb,Yb,Eb,Wy,We,
wrks,wrkr,lwrk)
message = ' Log(prob) : '+str(yprob[0])+' '+str(yprob[1])+' '+str(yprob[2])+' '+str(yprob[3])
if Verbose:
logger.notice(message)
if prog == 'QSe':
nd,xout,yout,eout,yfit,yprob=Qse.qlstexp(numb,Xv,Yv,Ev,reals,fitOp,
Xdat,Xb,Yb,Wy,We,dtn,xsc,
wrks,wrkr,lwrk)
message = ' Log(prob) : '+str(yprob[0])+' '+str(yprob[1])
if Verbose:
logger.notice(message)
dataX = xout[:nd]
dataX = np.append(dataX,2*xout[nd-1]-xout[nd-2])
yfit_list = np.split(yfit[:4*nd],4)
Expand All @@ -247,34 +249,43 @@ def QLRun(program,samWS,resWS,rsname,erange,nbins,fitOp,wfile,Loop,Verbose,Plot,
dataF2 = yfit_list[2]
dataF3 = yfit_list[3]
dataG = np.zeros(nd)
if m == 0:
CreateWorkspace(OutputWorkspace=fname+'_Data', DataX=dataX, DataY=yout[:nd], DataE=eout[:nd],
Nspec=1, UnitX='DeltaE')
CreateWorkspace(OutputWorkspace=fname+'_Fit1', DataX=dataX, DataY=dataF1[:nd], DataE=dataG,
Nspec=1, UnitX='DeltaE')
if program == 'QL':
CreateWorkspace(OutputWorkspace=fname+'_Fit2', DataX=dataX, DataY=dataF2[:nd], DataE=dataG,
Nspec=1, UnitX='DeltaE')
else:
CreateWorkspace(OutputWorkspace='__datmp', DataX=dataX, DataY=yout[:nd], DataE=eout[:nd],
Nspec=1, UnitX='DeltaE')
ConjoinWorkspaces(InputWorkspace1=fname+'_Data', InputWorkspace2='__datmp',CheckOverlapping=False)
CreateWorkspace(OutputWorkspace='__f1tmp', DataX=dataX, DataY=dataF1[:nd], DataE=dataG,
Nspec=1, UnitX='DeltaE')
ConjoinWorkspaces(InputWorkspace1=fname+'_Fit1', InputWorkspace2='__f1tmp',CheckOverlapping=False)
if program == 'QL':
CreateWorkspace(OutputWorkspace='__f2tmp', DataX=dataX, DataY=dataF2[:nd], DataE=dataG,
Nspec=1, UnitX='DeltaE')
ConjoinWorkspaces(InputWorkspace1=fname+'_Fit2', InputWorkspace2='__f2tmp',CheckOverlapping=False)
Minus(LHSWorkspace=fname+'_Fit1', RHSWorkspace=fname+'_Data', OutputWorkspace=fname+'_Res1')
datX = dataX
datY = yout[:nd]
datE = eout[:nd]
datX = np.append(datX,dataX)
datY = np.append(datY,dataF1[:nd])
datE = np.append(datE,dataG)
res1 = dataF1[:nd] - yout[:nd]
datX = np.append(datX,dataX)
datY = np.append(datY,res1)
datE = np.append(datE,dataG)
nsp = 3
names = 'data,fit.1,diff.1'
res_plot = [0, 1, 2]
if program == 'QL':
Minus(LHSWorkspace=fname+'_Fit2', RHSWorkspace=fname+'_Data', OutputWorkspace=fname+'_Res2')
datX = np.append(datX,dataX)
datY = np.append(datY,dataF2[:nd])
datE = np.append(datE,dataG)
res2 = dataF2[:nd] - yout[:nd]
datX = np.append(datX,dataX)
datY = np.append(datY,res2)
datE = np.append(datE,dataG)
nsp += 2
names += ',fit.2,diff.2'
res_plot.append(4)
prob0.append(yprob[0])
prob1.append(yprob[1])
prob2.append(yprob[2])
fitWS = fname+'_Result'
fout = fitWS +'_'+ str(m)
CreateWorkspace(OutputWorkspace=fout, DataX=datX, DataY=datY, DataE=datE,
Nspec=nsp, UnitX='DeltaE', VerticalAxisUnit='Text', VerticalAxisValues=names)
if m == 0:
group = fout
else:
group += ',' + fout
GroupWorkspaces(InputWorkspaces=group,OutputWorkspace=fitWS)
if program == 'QL':
group = fname+'_Data,'+fname+'_Fit1,'+fname+'_Res1,'+fname+'_Fit2,'+fname+'_Res2'
GroupWorkspaces(InputWorkspaces=group,OutputWorkspace=fitWS)
yPr0 = np.array([prob0[0]])
yPr1 = np.array([prob1[0]])
yPr2 = np.array([prob2[0]])
Expand All @@ -287,24 +298,21 @@ def QLRun(program,samWS,resWS,rsname,erange,nbins,fitOp,wfile,Loop,Verbose,Plot,
yProb = np.append(yProb,yPr2)
CreateWorkspace(OutputWorkspace=probWS, DataX=xProb, DataY=yProb, DataE=eProb,
Nspec=3, UnitX='MomentumTransfer')
if program == 'QSe':
group = fname+'_Data,'+fname+'_Fit1,'+fname+'_Res1'
GroupWorkspaces(InputWorkspaces=group,OutputWorkspace=fitWS)
if program == 'QL':
C2Fw(samWS[:-4],fname)
if (Plot != 'None'):
QLPlotQL(fname,Plot,Loop)
QLPlotQL(fname,Plot,res_plot,Loop)
if program == 'QSe':
C2Se(fname)
if (Plot != 'None'):
QLPlotQSe(fname,Plot,Loop)
QLPlotQSe(fname,Plot,res_plot,Loop)
if Save:
fit_path = os.path.join(workdir,fitWS+'.nxs')
SaveNexusProcessed(InputWorkspace=fitWS, Filename=fit_path)
if Verbose:
logger.notice('Output file created : ' + fit_path)
EndTime(program)


def LorBlock(a,first,nl): #read Ascii block of Integers
line1 = a[first]
first += 1
Expand Down Expand Up @@ -547,7 +555,7 @@ def C2Se(sname):
opath = os.path.join(workdir,fname+'_Parameters.nxs')
SaveNexusProcessed(InputWorkspace=fname+'_Parameters', Filename=opath)

def QLPlotQL(inputWS,Plot,Loop):
def QLPlotQL(inputWS,Plot,res_plot,Loop):
if Loop:
if (Plot == 'Prob' or Plot == 'All'):
pWS = inputWS+'_Prob'
Expand All @@ -559,10 +567,10 @@ def QLPlotQL(inputWS,Plot,Loop):
wWS = [inputWS+'_FW11', inputWS+'_FW21', inputWS+'_FW22']
w_plot=mp.plotSpectrum(wWS,0,True)
if (Plot == 'Fit' or Plot == 'All'):
fWS = [inputWS+'_Data', inputWS+'_Fit1', inputWS+'_Res1', inputWS+'_Res2']
f_plot=mp.plotSpectrum(fWS,0,False)
fWS = inputWS+'_Result_0'
f_plot=mp.plotSpectrum(fWS,res_plot,False)

def QLPlotQSe(inputWS,Plot,Loop):
def QLPlotQSe(inputWS,Plot,res_plot,Loop):
if Loop:
if (Plot == 'Intensity' or Plot == 'All'):
i_plot=mp.plotSpectrum(inputWS+'_Inty',0,True)
Expand All @@ -571,8 +579,8 @@ def QLPlotQSe(inputWS,Plot,Loop):
if (Plot == 'Beta' or Plot == 'All'):
s_plot=mp.plotSpectrum(inputWS+'_Beta',0,True)
if (Plot == 'Fit' or Plot == 'All'):
fWS = [inputWS+'_Data', inputWS+'_Fit1', inputWS+'_Res1']
f_plot=mp.plotSpectrum(fWS,0,False)
fWS = inputWS+'_Result_0'
f_plot=mp.plotSpectrum(fWS,res_plot,False)

# Quest programs

Expand Down

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