Ignore:
Timestamp:
Mar 10, 2017 12:01:46 PM (5 years ago)
Author:
vondreele
Message:

minor shuffling about for atom constraints - no discernable impact
setup default reflectometry data stub in G2pwdrGUI
setup reflectometry (REFD) data import stub (no importers yet) & generic data handling for REFD tree entries in GGSAII

File:
1 edited

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  • trunk/GSASIIstrMath.py

    r2752 r2753  
    870870        Tindx = np.array([refDict['FF']['El'].index(El) for El in Tdata])
    871871        FF = np.repeat(refDict['FF']['FF'][iBeg:iFin].T[Tindx].T,len(SGT),axis=0)
    872 #        GSASIIpath.IPyBreak()
    873872        Uniq = np.inner(H,SGMT)             # array(nSGOp,3)
    874873        Phi = np.inner(H,SGT)
     
    879878        biso = -SQfactor*Uisodata[:,nxs]
    880879        Tiso = np.repeat(np.where(biso<1.,np.exp(biso),1.0),len(SGT),axis=1).T
    881         HbH = -np.sum(Uniq.T*np.swapaxes(np.inner(bij,Uniq),2,-1),axis=1)
    882         Tuij = np.where(HbH<1.,np.exp(HbH),1.0).T
     880        HbH = np.sum(Uniq.T*np.swapaxes(np.inner(bij,Uniq),2,-1),axis=1)
     881        Tuij = np.where(HbH<1.,np.exp(-HbH),1.0).T
    883882        Tcorr = np.reshape(Tiso,Tuij.shape)*Tuij*Mdata*Fdata/len(SGMT)
    884         Hij = np.array([Mast*np.multiply.outer(U,U) for U in np.reshape(Uniq,(-1,3))])
    885         Hij = np.reshape(np.array([G2lat.UijtoU6(uij) for uij in Hij]),(-1,len(SGT),6))
     883        Hij = np.array([Mast*np.multiply.outer(U,U) for U in np.reshape(Uniq,(-1,3))])      #Nref*Nops,3,3
     884        Hij = np.reshape(np.array([G2lat.UijtoU6(uij) for uij in Hij]),(-1,len(SGT),6))     #Nref,Nops,6
    886885        fot = np.reshape(((FF+FP).T-Bab).T,cosp.shape)*Tcorr
    887886        if len(FPP.shape) > 1:
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