Changeset 952 for trunk/GSASIImath.py
 Timestamp:
 Jun 17, 2013 10:14:00 AM (9 years ago)
 File:

 1 edited
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trunk/GSASIImath.py
r951 r952 2439 2439 Mdata = [] 2440 2440 for xyz in Xdata.T: 2441 Mdata.append( len(G2spc.GenAtom(xyz,SGData)))2441 Mdata.append(float(len(G2spc.GenAtom(xyz,SGData)))) 2442 2442 return np.array(Mdata) 2443 2443 … … 2522 2522 Gmat = parmDict['Gmat'] 2523 2523 Srefs = np.zeros(len(refList)) 2524 sumFcsq = 0 2524 sumFcsq = 0. 2525 2525 for refl in refList: 2526 fbs = 0 2526 fbs = 0. 2527 2527 H = refl[:3] 2528 2528 for i,El in enumerate(Tdata): 2529 FF[i] = refl[7][El] 2529 FF[i] = refl[7][El] 2530 2530 Uniq = refl[8] 2531 2531 phi = refl[9] … … 2534 2534 cosp = np.cos(phase) 2535 2535 occ = Mdata/len(Uniq) 2536 fa = np.a sarray(FF*occ*cosp)2536 fa = np.array(FF*occ*cosp) 2537 2537 fas = np.sum(fa) 2538 2538 if not ifInv: 2539 fb = np.a sarray(FF*occ*sinp)2539 fb = np.array(FF*occ*sinp) 2540 2540 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) 2542 2542 sumFcsq += fcsq 2543 2543 refl[5] = fcsq
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