Changeset 1070 for trunk/GSASIImath.py


Ignore:
Timestamp:
Sep 30, 2013 3:24:29 PM (8 years ago)
Author:
vondreele
Message:

fix MC/SA solution grid behavior

File:
1 edited

Legend:

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  • trunk/GSASIImath.py

    r1066 r1070  
    26562656        t0 = time.time()
    26572657        parmDict.update(dict(zip(varyList,values)))             #update parameter tables
    2658         Xdata = GetAtomX(RBdata,parmDict)                   #get new atom coords from RB
     2658        Xdata = GetAtomX(RBdata,parmDict)                       #get new atom coords from RB
    26592659        allX = getAllX(Xdata,SGM,SGT)                           #fill unit cell - dups. OK
    26602660        MDval = parmDict['0:MDval']                             #get March-Dollase coeff
     
    26682668            Bterm = refList[3]*np.sum(allFF*np.sin(HX2pi),axis=0)**2    #imaginary part for all H
    26692669            refList[5] = Aterm+Bterm
     2670        #apply MD correction here
    26702671        sumFcsq = np.sum(refList[5])
    26712672        scale = parmDict['sumFosq']/sumFcsq
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