Changeset 952 for trunk/GSASIImath.py


Ignore:
Timestamp:
Jun 17, 2013 10:14:00 AM (9 years ago)
Author:
vondreele
Message:

fixes to MC/SA stuff

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIImath.py

    r951 r952  
    24392439        Mdata = []
    24402440        for xyz in Xdata.T:
    2441             Mdata.append(len(G2spc.GenAtom(xyz,SGData)))
     2441            Mdata.append(float(len(G2spc.GenAtom(xyz,SGData))))
    24422442        return np.array(Mdata)
    24432443
     
    25222522        Gmat = parmDict['Gmat']
    25232523        Srefs = np.zeros(len(refList))
    2524         sumFcsq = 0
     2524        sumFcsq = 0.
    25252525        for refl in refList:
    2526             fbs = 0
     2526            fbs = 0.
    25272527            H = refl[:3]
    25282528            for i,El in enumerate(Tdata):
    2529                 FF[i] = refl[7][El]           
     2529                FF[i] = refl[7][El]
    25302530            Uniq = refl[8]
    25312531            phi = refl[9]
     
    25342534            cosp = np.cos(phase)
    25352535            occ = Mdata/len(Uniq)
    2536             fa = np.asarray(FF*occ*cosp)
     2536            fa = np.array(FF*occ*cosp)
    25372537            fas = np.sum(fa)
    25382538            if not ifInv:
    2539                 fb = np.asarray(FF*occ*sinp)
     2539                fb = np.array(FF*occ*sinp)
    25402540                fbs = np.sum(fb)
    2541             fcsq = (fas**2+fbs**2)*refl[3]*calcMDcorr(MDval,MDaxis,Uniq,Gmat)
     2541            fcsq = (fas**2+fbs**2)*refl[3]      #*calcMDcorr(MDval,MDaxis,Uniq,Gmat)
    25422542            sumFcsq += fcsq
    25432543            refl[5] = fcsq
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