Changeset 1567
- Timestamp:
- Nov 10, 2014 4:11:06 PM (8 years ago)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIspc.py
r1565 r1567 589 589 if a in SSGData['modSymb']: 590 590 Gens = OrthOp[a] 591 for j in iFrac:592 for i in Gens:593 if i != j:591 for i in Gens[:-1]: 592 for j in iFrac: 593 if i-1 == j: 594 594 SSGOps[i][0][3,j] = -2.*eval(iFrac[j])*SSGKl[i-1] 595 for i in [0,1,2]:596 SSGOps[(i +1)%3+1][0][3,3] = SSGKl[(i+1)%3] #OK597 SSGOps[(i +1)%3+1][1][3] = genQ[(i+1)%3] #OK595 print i,j,SSMT2text(SSGOps[i]).replace(' ','') 596 SSGOps[(i)%3+1][0][3,3] = SSGKl[(i)%3] #OK 597 SSGOps[(i)%3+1][1][3] = genQ[(i)%3] #OK 598 598 E,SSGOps = extendSSGOps(SSGOps) 599 599 if not E: … … 637 637 for i,j in enumerate(iGens): 638 638 if '1/2' in SSGData['modSymb'] and i < 2: 639 SSGOps[j][0][3,1] = -SSGKl[i]639 SSGOps[j][0][3,1] = SSGKl[i] 640 640 SSGOps[j][0][3,3] = SSGKl[i] 641 641 if genQ[i]: 642 SSGOps[j][1][3] = -genQ[i] 642 if 's' in gensym and j == 6: 643 SSGOps[j][1][3] = -genQ[i] 644 else: 645 SSGOps[j][1][3] = genQ[i] 643 646 E,SSGOps = extendSSGOps(SSGOps) 644 647 if not E: … … 771 774 elif SGData['SGPtGrp'] in ['422',] and sym not in ['','q00','s00']: 772 775 return False 773 elif SGData['SGPtGrp'] in ['4mm',] and sym not in ['','ss0','s0s','0ss','00s', ]:776 elif SGData['SGPtGrp'] in ['4mm',] and sym not in ['','ss0','s0s','0ss','00s','qq0','qqs']: 774 777 return False 775 778 elif SGData['SGPtGrp'] in ['-4m2',] and sym not in ['','0s0','0q0']: … … 777 780 elif SGData['SGPtGrp'] in ['-42m',] and sym not in ['','0ss','00q']: 778 781 return False 779 elif SGData['SGPtGrp'] in ['4/mmm',] and sym not in ['','s00s','s0s0','00ss', ]:782 elif SGData['SGPtGrp'] in ['4/mmm',] and sym not in ['','s00s','s0s0','00ss','000s',]: 780 783 return False 781 784 #trigonal/rhombohedral - all done … … 819 822 LaueList = ['-1','2/m','mmm','4/m','4/mmm','3R','3mR','3','3m1','31m','6/m','6/mmm','m3','m3m'] 820 823 GenSymList = ['','s','0s','s0', '00s','0s0','s00','s0s','ss0','0ss','q00','0q0','00q','qq0','q0q', '0qq', 821 'q','qqs','s0s0','00ss','s00s','t','t00','t0','h','h00' ]824 'q','qqs','s0s0','00ss','s00s','t','t00','t0','h','h00','000s'] 822 825 Fracs = {'1/2':0.5,'1/3':1./3,'1':1.0,'0':0.,'s':.5,'t':1./3,'q':.25,'h':1./6,'a':0.,'b':0.,'g':0.} 823 826 LaueId = LaueList.index(SGData['SGLaue']) … … 866 869 E,Result = genSSGOps() 867 870 if E: 868 SSGData['SSGOps'] = Result 871 SSGData['SSGOps'] = Result 872 print SSGData['SSpGrp'] 873 for Op in Result: 874 print SSMT2text(Op).replace(' ','') 869 875 return None,SSGData 870 876 else: … … 2185 2191 'P 4 m m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s', 2186 2192 '(1/21/2g)','(1/21/2g)ss0','(1/21/2g)0ss','(1/21/2g)s0s',], 2187 'P 4 b m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g) ','(1/21/2g)00s',],2193 'P 4 b m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)qq0','(1/21/2g)qqs',], 2188 2194 'P 42 c m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s', 2189 2195 '(1/21/2g)','(1/21/2g)ss0','(1/21/2g)0ss','(1/21/2g)s0s',], 2190 'P 42 n m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g) ','(1/21/2g)00s',],2196 'P 42 n m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)qq0','(1/21/2g)qqs',], 2191 2197 'P 4 c c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s', 2192 2198 '(1/21/2g)','(1/21/2g)ss0','(1/21/2g)0ss','(1/21/2g)s0s',], 2193 'P 4 n c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g) ','(1/21/2g)00s'],2199 'P 4 n c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)qq0',], 2194 2200 'P 42 m c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s', 2195 2201 '(1/21/2g)','(1/21/2g)ss0','(1/21/2g)0ss','(1/21/2g)s0s',], 2196 'P 42 b c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g) ','(1/21/2g)00s'],2202 'P 42 b c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s','(1/21/2g)qq0',], 2197 2203 'P -4 2 m':['(00g)','(00g)0ss','(1/21/2g)','(1/21/2g)0ss',], 2198 2204 'P -4 2 c':['(00g)','(00g)0ss','(1/21/2g)','(1/21/2g)0ss',], … … 2207 2213 'P 4/m c c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s', 2208 2214 '(1/21/2g)','(1/21/2g)s0s0','(1/21/2g)00ss','(1/21/2g)s00s',], 2209 'P 4/n b m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)', ],2215 'P 4/n b m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)','(1/21/2g)00ss',], 2210 2216 'P 4/n n c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)',], 2211 2217 'P 4/m b m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',], … … 2218 2224 '(1/21/2g)','(1/21/2g)s0s0','(1/21/2g)00ss','(1/21/2g)s00s',], 2219 2225 'P 42/n b c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)',], 2220 'P 42/n n m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)', ],2226 'P 42/n n m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)','(1/21/2g)000s',], 2221 2227 'P 42/m b c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',], 2222 2228 'P 42/m n m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
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