Changeset 1539 for trunk/GSASIIspc.py
 Timestamp:
 Oct 26, 2014 10:30:34 AM (8 years ago)
 File:

 1 edited
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trunk/GSASIIspc.py
r1534 r1539 641 641 E,SSGOps = extendSSGOps(SSGOps) 642 642 elif SGData['SGPtGrp'] in ['4/mmm',]: 643 SSGOps[1][0][3,3] = SSGKl[1] 644 if '1/2' in SSGData['modSymb']: 645 SSGOps[1][0][3,3] *= 1 646 SSGOps[1][0][3,1] = 1 647 SSGOps[2][0][3,3] = SSGKl[1] 648 SSGOps[3][0][3,3] = SSGKl[2] 649 SSGOps[4][0][3,3] = SSGKl[3] 643 for i,j in enumerate([1,10,6,7]): 644 SSGOps[j][0][3,3] = SSGKl[i] 645 if genQ[i]: 646 SSGOps[j][1][3] = genQ[i] 647 for k in iFrac: 648 print i,k,SSGKl[i],SSGOps[j][0] 649 SSGOps[j][0][3,k] = SSGKl[i] 650 E,SSGOps = extendSSGOps(SSGOps) 650 651 # trigonal 651 652 elif SGData['SGPtGrp'] == '3': … … 674 675 SSGOps[j][1][3] = genQ[i] 675 676 E,SSGOps = extendSSGOps(SSGOps) 676 elif SGData['SGPtGrp'] in ['6/mmm',]: # notOK677 for i,j in enumerate([1,15,1 9,11]):677 elif SGData['SGPtGrp'] in ['6/mmm',]: #OK 678 for i,j in enumerate([1,15,10,11]): 678 679 SSGOps[j][0][3,3] = SSGKl[i] 679 680 if genQ[i]: … … 687 688 def specialGen(gensym): 688 689 sym = ''.join(gensym) 690 if SGData['SGPtGrp'] in ['2/m',] and 'n' in SGData['SpGrp']: 691 if 's' in sym: 692 gensym = 'ss' 689 693 if SGData['SGPtGrp'] in ['62m',] and sym == '00s': 690 694 gensym = '0ss' 695 elif SGData['SGPtGrp'] in ['222',]: 696 if sym == '00s': 697 gensym = '0ss' 698 elif sym == '0s0': 699 gensym = 'ss0' 700 elif sym == 's00': 701 gensym = 's0s' 691 702 return gensym 692 703 … … 789 800 if len(gensym) and len(gensym) != len(SSGKl): 790 801 return 'Wrong number of items in generator symbol '+''.join(gensym),None 791 gensym = specialGen(gensym)792 802 if not checkGen(gensym): 793 803 return 'Generator '+''.join(gensym)+' not consistent with space group '+SGData['SpGrp'],None 804 gensym = specialGen(gensym) 794 805 genQ = [Fracs[mod] for mod in gensym] 795 806 if not genQ: … … 799 810 for icen,cen in enumerate(SGData['SGCen']): 800 811 SSCen[icen,0:3] = cen 812 SSCen[0] = np.zeros(4) 801 813 SSGData['SSGCen'] = SSCen 802 814 SSGData['SSGOps'] = [] … … 875 887 txt = str(int(round(M[j][k]))) 876 888 txt = txt.replace('1',XYZS[k]).replace('0','') 889 if '2' in txt: 890 txt += XYZS[k] 877 891 if IJ and M[j][k] > 0: 878 892 IJ += '+'+txt
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