Changeset 1952 for trunk/GSASIImath.py
 Timestamp:
 Aug 7, 2015 1:37:20 PM (7 years ago)
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 1 edited
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trunk/GSASIImath.py
r1951 r1952 994 994 for atom in atoms: 995 995 atxyz = np.array(atom[cx:cx+3]) 996 atuij = np.array(atom[cia+2:cia+8]) 996 997 waveType = atom[1]['SS1']['waveType'] 997 998 Spos = atom[1]['SS1']['Spos'] 999 Sadp = atom[1]['SS1']['Sadp'] 998 1000 wave = np.zeros(3) 1001 uwave = np.zeros(6) 999 1002 if len(Spos): 1000 1003 scof = [] … … 1012 1015 ccof.append(spos[0][3:]) 1013 1016 wave += np.sum(posFourier(tau,np.array(scof),np.array(ccof)),axis=1) 1017 if len(Sadp): 1018 scof = [] 1019 ccof = [] 1020 for i,sadp in enumerate(Sadp): 1021 scof.append(sadp[0][:6]) 1022 ccof.append(sadp[0][6:]) 1023 uwave += np.sum(posFourier(tau,np.array(scof),np.array(ccof)),axis=1) 1014 1024 indx = FindAtomIndexByIDs(drawAtoms,dci,[atom[cia+8],],True) 1015 1025 for ind in indx: … … 1017 1027 opr = drawatom[dcs1] 1018 1028 if atom[cia] == 'A': 1019 X,U = G2spc.ApplyStringOps(opr,SGData,atxyz+wave,at om[cia+2:cia+8])1029 X,U = G2spc.ApplyStringOps(opr,SGData,atxyz+wave,atuij+uwave) 1020 1030 drawatom[dcx:dcx+3] = X 1021 #drawatom[dci6:dci] = U1031 drawatom[dci6:dci] = U 1022 1032 else: 1023 1033 X = G2spc.ApplyStringOps(opr,SGData,atxyz+wave)
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