Ignore:
Timestamp:
Oct 13, 2015 4:20:29 PM (7 years ago)
Author:
vondreele
Message:

SS derivative work

File:
1 edited

Legend:

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  • trunk/GSASIIstrMath.py

    r2000 r2004  
    990990    Tdata,Mdata,Fdata,Xdata,dXdata,IAdata,Uisodata,Uijdata = GetAtomFXU(pfx,calcControls,parmDict)
    991991    waveTypes,FSSdata,XSSdata,USSdata,MSSdata = GetAtomSSFXU(pfx,calcControls,parmDict)
     992    Smult,TauT = GetSSTauM(SGData['SGOps'],SSGData['SSGOps'],pfx,calcControls,Xdata)
     993    if SGInv:
     994        TauT = np.hstack((TauT,-TauT))
    992995    modQ = np.array([parmDict[pfx+'mV0'],parmDict[pfx+'mV1'],parmDict[pfx+'mV2']])
    993996    FF = np.zeros(len(Tdata))
     
    11081111    mSize = len(Mdata)  #no. atoms
    11091112    waveTypes,FSSdata,XSSdata,USSdata,MSSdata = GetAtomSSFXU(pfx,calcControls,parmDict)
     1113    Smult,TauT = GetSSTauM(SGData['SGOps'],SSGData['SSGOps'],pfx,calcControls,Xdata)
     1114    if SGInv:
     1115        TauT = np.hstack((TauT,-TauT))
    11101116    FF = np.zeros(len(Tdata))
    11111117    if 'NC' in calcControls[hfx+'histType']:
     
    11901196        fot = (FF+FP-Bab)*Tcorr     #ops x atoms
    11911197        fotp = FPP*Tcorr            #ops x atoms
    1192         GfpuA,dGdf,dGdx,dGdu = G2mth.ModulationDerv(waveTypes,Uniq,FSSdata,XSSdata,USSdata,Mast)
     1198        GfpuA,dGdf,dGdx,dGdu = G2mth.ModulationDerv(waveTypes,Uniq,Hij,FSSdata,XSSdata,USSdata,Mast)
    11931199        # derivs are: ops x atoms x waves x 1,3,or 6 parms as [real,imag] parts
    11941200        fa = np.array([((FF+FP).T-Bab).T*cosp*Tcorr,-Flack*FPP*sinp*Tcorr]) # array(2,nTwin,nEqv,nAtoms)
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