Changeset 1567 for trunk/GSASIIspc.py


Ignore:
Timestamp:
Nov 10, 2014 4:11:06 PM (8 years ago)
Author:
vondreele
Message:

fixups of some tetragonals & hexagonals - now confirmed by B. Campbell's FINDSSG code

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIspc.py

    r1565 r1567  
    589589                if a in SSGData['modSymb']:
    590590                    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:
    594594                        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]  #OK
    597                 SSGOps[(i+1)%3+1][1][3] = genQ[(i+1)%3]     #OK
     595                        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
    598598                E,SSGOps = extendSSGOps(SSGOps)
    599599                if not E:
     
    637637            for i,j in enumerate(iGens):
    638638                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]
    640640                SSGOps[j][0][3,3] = SSGKl[i]
    641641                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]
    643646                E,SSGOps = extendSSGOps(SSGOps)
    644647                if not E:
     
    771774        elif SGData['SGPtGrp'] in ['422',] and sym not in ['','q00','s00']:
    772775            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']:
    774777            return False
    775778        elif SGData['SGPtGrp'] in ['-4m2',] and sym not in ['','0s0','0q0']:
     
    777780        elif SGData['SGPtGrp'] in ['-42m',] and sym not in ['','0ss','00q']:
    778781            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',]:
    780783            return False
    781784#trigonal/rhombohedral - all done
     
    819822    LaueList = ['-1','2/m','mmm','4/m','4/mmm','3R','3mR','3','3m1','31m','6/m','6/mmm','m3','m3m']
    820823    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']
    822825    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.}
    823826    LaueId = LaueList.index(SGData['SGLaue'])
     
    866869    E,Result = genSSGOps()
    867870    if E:
    868         SSGData['SSGOps'] = Result                     
     871        SSGData['SSGOps'] = Result
     872        print SSGData['SSpGrp']
     873        for Op in Result:
     874            print SSMT2text(Op).replace(' ','')                                 
    869875        return None,SSGData
    870876    else:
     
    21852191    'P 4 m m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',
    21862192        '(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',],
    21882194    'P 42 c m':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',
    21892195        '(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',],
    21912197    'P 4 c c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',
    21922198        '(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',],
    21942200    'P 42 m c':['(00g)','(00g)ss0','(00g)0ss','(00g)s0s',
    21952201        '(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',],
    21972203    'P -4 2 m':['(00g)','(00g)0ss','(1/21/2g)','(1/21/2g)0ss',],
    21982204    'P -4 2 c':['(00g)','(00g)0ss','(1/21/2g)','(1/21/2g)0ss',],
     
    22072213    'P 4/m c c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',
    22082214        '(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',],
    22102216    'P 4/n n c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s','(1/21/2g)',],
    22112217    'P 4/m b m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
     
    22182224        '(1/21/2g)','(1/21/2g)s0s0','(1/21/2g)00ss','(1/21/2g)s00s',],
    22192225    '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',],
    22212227    'P 42/m b c':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    22222228    'P 42/m n m':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
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