Changeset 553


Ignore:
Timestamp:
Apr 18, 2012 2:52:41 PM (10 years ago)
Author:
vondreele
Message:

charge flipping

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIstruct.py

    r547 r553  
    642642            phaseVary += cellVary(pfx,SGData)
    643643        Natoms[pfx] = 0
    644         if Atoms:
     644        if Atoms and not General['doPawley']:
    645645            if General['Type'] == 'nuclear':
    646646                Natoms[pfx] = len(Atoms)
     
    946946            print sigstr
    947947           
    948         if 'Pawley' in Phase['General']['Type']:
     948        if Phase['General']['doPawley']:
    949949            pawleyRef = Phase['Pawley ref']
    950950            for i,refl in enumerate(pawleyRef):
     
    24332433        GA,GB = G2lat.Gmat2AB(G)    #Orthogonalization matricies
    24342434        Vst = np.sqrt(nl.det(G))    #V*
    2435         if 'Pawley' not in Phase['General']['Type']:
     2435        if not Phase['General']['doPawley']:
    24362436            refList = StructureFactor(refList,G,hfx,pfx,SGData,calcControls,parmDict)
    24372437        for refl in refList:
     
    24442444                GetIntensityCorr(refl,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)    #puts corrections in refl[13]
    24452445                refl[13] *= Vst*Lorenz
    2446                 if 'Pawley' in Phase['General']['Type']:
     2446                if Phase['General']['doPawley']:
    24472447                    try:
    24482448                        refl[9] = abs(parmDict[pfx+'PWLref:%d'%(pawleyLookup[pfx+'%d,%d,%d'%(h,k,l)])])
     
    25452545        G,g = G2lat.A2Gmat(A)       #recip & real metric tensors
    25462546        GA,GB = G2lat.Gmat2AB(G)    #Orthogonalization matricies
    2547         if 'Pawley' not in Phase['General']['Type']:
     2547        if not Phase['General']['doPawley']:
    25482548            dFdvDict = StructureFactorDerv(refList,G,hfx,pfx,SGData,calcControls,parmDict)
    25492549        for iref,refl in enumerate(refList):
     
    25512551                h,k,l = refl[:3]
    25522552                dIdsh,dIdsp,dIdpola,dIdPO,dFdODF,dFdSA = GetIntensityDerv(refl,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)
    2553                 if 'Pawley' in Phase['General']['Type']:
     2553                if Phase['General']['doPawley']:
    25542554                    try:
    25552555                        refl[9] = abs(parmDict[pfx+'PWLref:%d'%(pawleyLookup[pfx+'%d,%d,%d'%(h,k,l)])])
     
    25882588                        dMdpk2[5] = 100.*dx*refl[13]*dMdipk2[0]
    25892589                        dervDict2 = {'int':dMdpk2[0],'pos':dMdpk2[1],'sig':dMdpk2[2],'gam':dMdpk2[3],'shl':dMdpk2[4],'L1/L2':dMdpk2[5]*refl[9]}
    2590                 if 'Pawley' in Phase['General']['Type']:
     2590                if Phase['General']['doPawley']:
    25912591                    try:
    25922592                        idx = varylist.index(pfx+'PWLref:'+str(pawleyLookup[pfx+'%d,%d,%d'%(h,k,l)]))
     
    27862786    xB = np.searchsorted(x,Limits[0])
    27872787    xF = np.searchsorted(x,Limits[1])
    2788     yc,yb = getPowderProfile(parmdict,x[xB:xF],
    2789                             varylist,Histogram,Phases,calcControls,
    2790                             pawleyLookup)
     2788    yc,yb = getPowderProfile(parmdict,x[xB:xF],varylist,Histogram,Phases,
     2789        calcControls,pawleyLookup)
    27912790    return xB,xF,yc,yb,Histogram['Reflection Lists']
    27922791
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