Changeset 1873


Ignore:
Timestamp:
May 29, 2015 3:57:45 PM (7 years ago)
Author:
vondreele
Message:

add remaining ortho super space group symbols & check all - all done!

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIspc.py

    r1832 r1873  
    763763                   
    764764    def checkGen(gensym):
     765        '''
     766    GenSymList = ['','s','0s','s0', '00s','0s0','s00','s0s','ss0','0ss','q00','0q0','00q','qq0','q0q', '0qq',
     767        'q','qqs','s0s0','00ss','s00s','t','t00','t0','h','h00','000s']
     768        '''
    765769        sym = ''.join(gensym)
    766770# monoclinic - all done
     
    775779        elif SGData['SGPtGrp'] in ['222',] and sym not in ['','s00','0s0','00s']:
    776780            return False
    777         elif SGData['SGPtGrp'] in ['2mm','m2m','mm2','mmm'] and sym not in ['',]+GenSymList[4:15]:
     781        elif SGData['SGPtGrp'] in ['2mm','m2m','mm2','mmm'] and sym not in ['',]+GenSymList[4:16]:
    778782            return False
    779783#tetragonal - all done
     
    932936        SGTable - list of strings for each of the operations
    933937    '''
    934     Mult = len(SSGData['SSGCen'])*len(SSGData['SSGOps'])
     938    Mult = len(SSGData['SSGCen'])*len(SSGData['SSGOps'])*(int(SGData['SGInv'])+1)
    935939    SSGText = []
    936940    SSGText.append(' Superspace Group: '+SSGData['SSpGrp'])
     
    943947        SSGText.append(' The superlattice is '+CentStr+' '+'primitive '+SGData['SGSys'].lower())       
    944948    SSGText.append(' The Laue symmetry is '+SGData['SGLaue'])
    945     SSGText.append(' The superlattice point group is '+SGData['SGPtGrp']+','+''.join([str(i) for i in SSGData['SSGKl']]))
     949    SSGText.append(' The superlattice point group is '+SGData['SGPtGrp']+', '+''.join([str(i) for i in SSGData['SSGKl']]))
    946950    SSGText.append(' The number of superspace group generators is '+str(len(SGData['SSGKl'])))
    947951    SSGText.append(' Multiplicity of a general site is '+str(Mult))
     
    23192323        '(a00)','(a00)s00','(a01/2)','(0b0)','(0b0)0s0','(0b1/2)',],
    23202324    'A 2 2 2':['(a00)','(a00)s00','(a10)','(a10)s00','(a01)','(a01)s00',
    2321         '(0b0)','(0b0)0s0','(0b1/2)','(00g)','(00g)00s','(01/2g)',],
     2325        '(0b0)','(0b0)0s0','(1/2b0)','(00g)','(00g)00s','(1/20g)',],
    23222326    'B 2 2 2':['(0b0)','(0b0)0s0','(1b0)','(1b0)0s0','(0b1)','(0b1)0s0',
    2323         '(00g)','(00g)00s','(01/2g)','(a00)','(a00)s00','(a01/2)',],
     2327        '(00g)','(00g)00s','(01/2g)','(a00)','(a00)s00','(a1/20)',],
    23242328#22       
    23252329    'F 2 2 2':['(00g)','(00g)00s','(10g)','(01g)',
     
    23292333    'I 2 2 2':['(00g)','(00g)00s','(a00)','(a00)s00','(0b0)','(0b0)0s0',],
    23302334#24       
    2331     'I 21 21 21':['(00g)','(00g)00s','(a00','(a00)s00','(0b0)','(0b0)0s0',],
     2335    'I 21 21 21':['(00g)','(00g)00s','(a00)','(a00)s00','(0b0)','(0b0)0s0',],
    23322336#25       
    23332337    'P m m 2':['(00g)','(00g)s0s','(00g)0ss','(00g)ss0',
     
    23532357        '(00g)','(00g)0s0','(01/2g)','(0b0)','(0b0)s00','(0b1/2)',],
    23542358    'P c m 21':['(00g)','(00g)0ss','(1/20g)','(1/20g)0ss','(01/2g)','(1/21/2g)',
    2355         '(0b0)','(0a0)s00','(1/2b0)','(a00)','(a00)0s0','(a01/2)',],
     2359        '(0b0)','(0b0)s00','(1/2b0)','(a00)','(a00)0s0','(a01/2)',],
    23562360    'P 21 a m':['(0b0)','(0b0)ss0','(0b1/2)','(0b1/2)ss0','(1/2b0)','(1/2b1/2)',
    23572361        '(a00)','(a00)00s','(a1/20)','(00g)','(00g)s00','(1/20g)',],
     
    23792383    'P c a 21':['(00g)','(00g)0ss','(01/2g)','(1/20g)',
    23802384        '(a00)','(a00)0s0','(a1/20)','(0b0)','(0b0)s00','(1/2b0)',],
    2381     'P 21 a b':[],
    2382     'P c 21 b':[],
    2383     'P b 21 a':[],
    2384     'P b c 21':[],
    2385     'P 21 c a':[],
     2385    'P 21 a b':['(a00)','(a00)s0s','(a01/2)','(a1/20)',
     2386        '(0b0)','(0b0)00s','(0b1/2)','(00g)','(00g)0s0','(01/2g)',],
     2387    'P c 21 b':['(0b0)','(0b0)ss0','(1/2b0)','(0b1/2)',
     2388        '(00g)','(00g)s00','(1/20g)','(a00)','(a00)00s','(a01/2)',],
     2389    'P b 21 a':['(0b0)','(0b0)0ss','(0b1/2)','(1/2b0)',
     2390        '(a00)','(a00)00s','(a1/20)','(00g)','(00g)s00','(1/20g)',],
     2391    'P b c 21':['(00g)','(00g)s0s','(1/20g)','(01/2g)',
     2392        '(0b0)','(0b0)s00','(0b1/2)','(a00)','(a00)0s0','(a1/20)',],
     2393    'P 21 c a':['(a00)','(a00)ss0','(a1/20)','(a01/2)',
     2394        '(00g)','(00g)0s0','(1/20g)','(0b0)','(0b0)00s','(0b1/2)',],
    23862395#30       
    2387     'P c n 2':[],
    2388     'P 2 a n':[],
    2389     'P n 2 b':[],
    2390     'P b 2 n':[],
    2391     'P n c 2':[],
    2392     'P 2 n a':[],
     2396    'P c n 2':['(00g)','(00g)s0s','(01/2g)','(a00)','(0b0)','(0b0)s00',
     2397        '(a1/20)','(1/2b1/2)q00',],
     2398    'P 2 a n':['(a00)','(a00)ss0','(a01/2)','(0b0)','(00g)','(00g)0s0',
     2399        '(0b1/2)','(1/21/2g)0q0',],
     2400    'P n 2 b':['(0b0)','(0b0)0ss','(1/2b0)','(00g)','(a00)','(a00)00s',
     2401        '(1/20g)','(a1/21/2)00q',],
     2402    'P b 2 n':['(0b0)','(0b0)ss0','(0b1/2)','(a00)','(00g)','(00g)s00',
     2403        '(a01/2)','(1/21/2g)0ss',],
     2404    'P n c 2':['(00g)','(00g)0ss','(1/20g)','(0b0)','(a00)','(a00)0s0',
     2405        '(1/2b0)','(a1/21/2)s0s',],
     2406    'P 2 n a':['(a00)','(a00)s0s','(a1/20)','(00g)','(0b0)','(0b0)00s',
     2407        '(01/2g)','(1/2b1/2)ss0',],
    23932408#31       
    2394     'P m n 21':[],
    2395     'P 21 m n':[],
    2396     'P n 21 m':[],
    2397     'P m 21 n':[],
    2398     'P n m 21':[],
    2399     'P 21 n m':[],
     2409    'P m n 21':['(00g)','(00g)s0s','(01/2g)','(01/2g)s0s','(a00)','(0b0)',
     2410        '(0b0)s00','(a1/20)',],
     2411    'P 21 m n':['(a00)','(a00)ss0','(a01/2)','(a01/2)ss0','(0b0)','(00g)',
     2412        '(00g)0s0','(0b1/2)',],
     2413    'P n 21 m':['(0b0)','(0b0)0ss','(1/2b0)','(1/2b0)0ss','(00g)','(a00)',
     2414        '(a00)00s','(1/20g)',],
     2415    'P m 21 n':['(0b0)','(0b0)ss0','(0b1/2)','(0b1/2)ss0','(a00)','(00g)',
     2416        '(00g)s00','(a01/2)',],
     2417    'P n m 21':['(00g)','(00g)0ss','(1/20g)','(1/20g)0ss','(0b0)','(a00)',
     2418        '(a00)0s0','(1/2b0)',],
     2419    'P 21 n m':['(a00)','(a00)s0s','(a1/20)','(a1/20)s0s','(00g)','(0b0)',
     2420        '(0b0)00s','(01/2g)',],
    24002421#32       
    24012422    'P b a 2':['(00g)','(00g)s0s','(00g)0ss','(00g)ss0','(1/21/2g)qq0',
     
    24062427        '(00g)','01/2g)','(a00)','(a1/20)',],
    24072428#33       
    2408     'P n a 21':[],
    2409     'P 21 n b':[],
    2410     'P c 21 n':[],
    2411     'P n 21 a':[],
    2412     'P b n 21':[],
    2413     'P 21 c n':[],
     2429    'P b n 21':['(00g)','(00g)s0s','(1/21/2g)qq0','(a00)','(0b0)',],
     2430    'P 21 c n':['(a00)','(a00)ss0','(a1/21/2)0qq','(0b0)','(00g)',],
     2431    'P n 21 a':['(0b0)','(0b0)0ss','(1/2b1/2)q0q','(00g)','(a00)',],
     2432    'P c 21 n':['(0b0)','(0b0)ss0','(1/2b1/2)q0q','(a00)','(00g)',],
     2433    'P n a 21':['(00g)','(00g)0ss','(1/21/2g)qq0','(0b0)','(a00)',],
     2434    'P 21 n b':['(a00)','(a00)s0s','(a1/21/2)0qq','(00g)','(0b0)',],
    24142435#34       
    24152436    'P n n 2':['(00g)','(00g)s0s','(00g)0ss','(1/21/2g)qq0',
    24162437        '(a00)','(a1/21/2)0q0','(a1/21/2)00q','(0b0)','(1/2b1/2)q00','(1/2b1/2)00q',],
    24172438    'P 2 n n':['(a00)','(a00)ss0','(a00)s0s','(a1/21/2)0qq',
    2418         '(0b0)','(1/2b1/2)q00','(1/2b1/2)00q','(00g)','(1/21/2b)0q0','(1/21/2g)q00',],
     2439        '(0b0)','(1/2b1/2)q00','(1/2b1/2)00q','(00g)','(1/21/2g)0q0','(1/21/2g)q00',],
    24192440    'P n 2 n':['(0b0)','(0b0)ss0','(0b0)0ss','(1/2b1/2)q0q',
    2420         '(00g)','(1/21/2g)0q0','(1/21/2g)q00','(a00)','(a1/21/2)00q','(b1/21/2)0q0',],
     2441        '(00g)','(1/21/2g)0q0','(1/21/2g)q00','(a00)','(a1/21/2)00q','(a1/21/2)0q0',],
    24212442#35       
    2422     'C m m 2':['(00g)','(00g)s0s','(00g)0ss','(00g)ss0','(10g)','(10g)s0s','(10g)0ss','(10g)ss0',
    2423         '(01g)','(01g)s0s','(01g)0ss','(01g)ss0','(a00)','(a00)0s0','(a01/2)','(a01/2)0s0',
     2443    'C m m 2':['(00g)','(00g)s0s','(00g)ss0','(10g)','(10g)s0s','(10g)ss0',
    24242444        '(0b0)','(0b0)s00','(0b1/2)','(0b1/2)s00',],
    2425     'A 2 m m':['(a00)','(a00)s0s','(a00)0ss','(a00)ss0','(a10)','(a10)s0s','(a10)0ss','(a10)ss0',
    2426         '(a01)','(a01)s0s','(a01)0ss','(a01)ss0','(0b0)','(0b0)00s','(1/2b0)','(1/2b0)00s',
    2427         '(00g)','(00g)0s0','(01/2g)','(01/2g)0s0',],
    2428     'B m 2 m':['(0b0)','(0b0)s0s','(0b0)0ss','(0b0)ss0','(1b0)','(1b0)s0s','(1b0)0ss','(1b0)ss0',
    2429         '(0b1)','(0b1)s0s','(0b1)0ss','(0b1)ss0','(a00)','(a00)00s','(a01/2)','(a01/2)00s',
    2430         '(00g)','(00g)s00','(1/20g)','(1/20g)s00',],
     2445    'A 2 m m':['(a00)','(a00)ss0','(a00)0ss','(a10)','(a10)ss0','(a10)0ss',
     2446        '(00g)','(00g)0s0','(1/20g)','(1/20g)0s0',],
     2447    'B m 2 m':['(0b0)','(0b0)0ss','(0b0)s0s','(0b1)','(0b1)0ss','(0b1)s0s',
     2448        '(a00)','(a00)00s','(a1/20)','(a1/20)00s',],
    24312449#36
    24322450    'C m c 21':['(00g)','(00g)s0s','(10g)','(10g)s0s','(a00)','(a00)0s0','(0b0)','(0b0)s00',],
     
    24442462        '(a00)','(a00)00s','(00g)','(00g)s00',],
    24452463#38
    2446     'A m m 2':[],
    2447     'B 2 m m':[],
    2448     'C m 2 m':[],
    2449     'A m 2 m':[],
    2450     'B m m 2':[],
    2451     'C 2 m m':[],
     2464    'A m m 2':['(a00)','(a00)0s0','(a10)','(a10)0s0','(00g)','(00g)0s0',
     2465        '(00g)ss0','(00g)0ss','(1/20g)','(1/20g)0ss','(0b0)','(0b0)s00','(1/2b0)',],
     2466    'B 2 m m':['(0b0)','(0b0)00s','(0b1)','(0b1)00s','(a00)','(a00)00s',
     2467        '(a00)0ss','(a00)s0s','(a1/20)','(a1/20)s0s','(00g)','(00g)0s0','(01/2g)',],
     2468    'C m 2 m':['(00g)','(00g)s00','(10g)','(10g)s00','(0b0)','(0b0)s00',
     2469        '(0b0)s0s','(0b0)ss0','(0b1/2)','(0b1/2)ss0','(a00)','(a00)00s','(a01/2)',],
     2470    'A m 2 m':['(a00)','(a00)00s','(a01)','(a01)00s','(0b0)','(0b0)00s',
     2471        '(0b0)s0s','(0b0)0ss','(1/2b0)','(1/2b0)0ss','(00g)','(00g)s00','(1/20g)',],
     2472    'B m m 2':['(0b0)','(0b0)s00','(0b1)','(0b1)s00','(a00)','(a00)0s0',
     2473        '(a00)0ss','(a00)ss0','(01/2g)','(01/2g)s0s','(a00)','(a00)0s0','(a1/20)',],
     2474    'C 2 m m':['(00g)','(00g)0s0','(10g)','(10g)0s0','(00g)','(00g)s00',
     2475        '(0b0)s0s','(0b0)0ss','(a01/2)','(a01/2)ss0','(0b0)','(0b0)00s','(0b1/2)',],
    24522476#39
    2453     'A b m 2':[],
    2454     'B 2 c m':[],
    2455     'C m 2 a':[],
    2456     'A c 2 m':[],
    2457     'B m a 2':[],
    2458     'C 2 m b':[],
     2477    'A b m 2':['(a00)','(a00)0s0','(a01)','(a01)0s0','(00g)','(00g)s0s',
     2478        '(00g)ss0','(00g)0ss','(1/20g)','(1/20g)0ss','(0b0)','(0b0)s00','(1/2b0)',],
     2479    'B 2 c m':['(0b0)','(0b0)00s','(1b0)','(1b0)00s','(a00)','(a00)ss0',
     2480        '(a00)0ss','(a00)s0s','(a1/20)','(a1/20)s0s','(00g)','(00g)0s0','(01/2g)',],
     2481    'C m 2 a':['(00g)','(00g)s00','(01g)','(01g)s00','(0b0)','(0b0)0ss',
     2482        '(0b0)s0s','(0b0)ss0','(0b1/2)','(0b1/2)ss0','(a00)','(a00)00s','(a01/2)',],
     2483    'A c 2 m':['(a00)','(a00)00s','(a10)','(a10)00s','(0b0)','(0b0)ss0',
     2484        '(0b0)s0s','(0b0)0ss','(1/2b0)','(1/2b0)0ss','(00g)','(00g)s00','(1/20g)',],
     2485    'B m a 2':['(0b0)','(0b0)s00','(0b1)','(0b1)s00','(00g)','(00g)s0s',
     2486        '(00g)0ss','(00g)ss0','(01/2g)','(01/2g)ss0','(a00)','(a00)00s','(a1/20)',],
     2487    'C 2 m b':['(00g)','(00g)0s0','(10g)','(10g)0s0','(a00)','(a00)0ss',
     2488        '(a00)ss0','(a00)s0s','(a01/2)','(a01/2)s0s','(0b0)','(0b0)0s0','(0b1/2)',],
    24592489#40       
    2460     'A m a 2':[],
    2461     'B 2 m b':[],
    2462     'C c 2 m':[],
    2463     'A m 2 a':[],
    2464     'B b m 2':[],
    2465     'C 2 c m':[],
     2490    'A m a 2':['(a00)','(a01)','(00g)','(00g)s0s','(00g)ss0','(00g)0ss','(0b0)','(0b0)s00',],
     2491    'B 2 m b':['(0b0)','(1b0)','(a00)','(a00)ss0','(a00)0ss','(a00)s0s','(00g)','(00g)0s0',],
     2492    'C c 2 m':['(00g)','(01g)','(0b0)','(0b0)0ss','(0b0)s0s','(0b0)ss0','(a00)','(a00)00s',],
     2493    'A m 2 a':['(a00)','(a10)','(0b0)','(0b0)ss0','(0b0)s0s','(0b0)0ss','(00g)','(00g)s00',],
     2494    'B b m 2':['(0b0)','(0b1)','(00g)','(00g)0ss','(00g)ss0','(00g)s0s','(a00)','(a00)0s0',],
     2495    'C 2 c m':['(00g)','(10g)','(a00)','(a00)s0s','(a00)0ss','(a00)ss0','(0b0)','(0b0)00s',],
    24662496#41
    2467     'A b a 2':[],
    2468     'B 2 c b':[],
    2469     'C c 2 a':[],
    2470     'A c 2 a':[],
    2471     'B b a 2':[],
    2472     'C 2 c b':[],
     2497    'A b a 2':['(a00)','(a01)','(00g)','(00g)s0s','(00g)ss0','(00g)0ss','(0b0)','(0b0)s00',],
     2498    'B 2 c b':['(0b0)','(1b0)','(a00)','(a00)ss0','(a00)0ss','(a00)s0s','(00g)','(00g)0s0',],
     2499    'C c 2 a':['(00g)','(01g)','(0b0)','(0b0)0ss','(0b0)s0s','(0b0)ss0','(a00)','(a00)00s',],
     2500    'A c 2 a':['(a00)','(a10)','(0b0)','(0b0)ss0','(0b0)s0s','(0b0)0ss','(00g)','(00g)s00',],
     2501    'B b a 2':['(0b0)','(0b1)','(00g)','(00g)0ss','(00g)ss0','(00g)s0s','(a00)','(a00)0s0',],
     2502    'C 2 c b':['(00g)','(10g)','(a00)','(a00)s0s','(a00)0ss','(a00)ss0','(0b0)','(0b0)00s',],
    24732503       
    24742504#42       
     
    25252555        '(0b0)','(0b0)00s','(1/2b0)','(00g)','(00g)0s0','(1/20g)',],
    25262556    'P c n a':['(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s','(1/2b1/2)',
    2527         '(00g)','(00g)s00','(01/2a)','(a00)','(a00)00s','(a1/20)',],
     2557        '(00g)','(00g)s00','(01/2g)','(a00)','(a00)00s','(a1/20)',],
    25282558#51       
    2529     'P m m a':[],
    2530     'P b m m':[],
    2531     'P m c m':[],
    2532     'P m a m':[],
    2533     'P m m b':[],
    2534     'P c m m':[],
     2559    'P m m a':['(00g)','(00g)s00','(00g)ss0','(00g)0s0','(0b0)','(0b0)s00',
     2560        '(0b0)s0s','(0b0)00s','(a00)','(a00)0s0','(01/2g)','(01/2g)s00',
     2561        '(0b1/2)','(0b1/2)s00','(a01/2)','(a01/2)0s0','(1/2b0)','(1/2b1/2)',],
     2562    'P b m m':['(a00)','(a00)0s0','(a00)0ss','(a00)00s','(00g)','(00g)0s0',
     2563        '(00g)ss0','(00g)s00','(0b0)','(0b0)00s','(a01/2)','(a01/2)0s0',
     2564        '(1/20g)','(1/20g)0s0','(1/2b0)','(1/2b0)00s','(01/2g)','(1/21/2g)',],
     2565    'P m c m':['(0b0)','(0b0)00s','(0b0)s0s','(0b0)s00','(a00)','(a00)00s',
     2566        '(a00)0ss','(a00)0s0','(00g)','(00g)s00','(1/2b0)','(1/2b0)00s',
     2567        '(a1/20)','(a1/20)00s','(01/2g)','(01/2g)s00','(a01/2)','(a1/21/2)',],
     2568    'P m a m':['(0b0)','(0b0)s00','(0b0)s0s','(0b0)00s','(00g)','(00g)s00',
     2569        '(00g)ss0','(00g)0s0','(a00)','(a00)00s','(0b1/2)','(0b1/2)s00',
     2570        '(01/2g)','(01/2g)s00','(a1/20)','(a1/20)00s','(1/20g)','(1/21/2g)',],
     2571    'P m m b':['(00g)','(00g)0s0','(00g)ss0','(00g)s00','(a00)','(a00)0s0',
     2572        '(a00)0ss','(a00)00s','(0b0)','(0b0)s00','(a00)','(a00)0s0',
     2573        '(a01/2)','(a01/2)0s0','(0b1/2)','(0b1/2)s00','(a1/20)','(a1/21/2)',],
     2574    'P c m m':['(a00)','(a00)00s','(a00)0ss','(a00)0s0','(0b0)','(0b0)00s',
     2575        '(0b0)s0s','(0b0)s00','(00g)','(00g)0s0','(0b0)','(0b0)00s',
     2576        '(1/2b0)','(1/2b0)00s','(1/20g)','(1/20g)0s0','(0b1/2)','(1/2b1/2)',],
    25352577#52   o@i qq0,0qq,q0q ->000     
    25362578    'P n n a':['(00g)','(00g)s00','(00g)0s0','(a00)','(a00)00s',
     
    25472589        '(00g)','(00g)s00','(1/2b1/2)','(1/21/2g)',],
    25482590#53       
    2549     'P m n a':[],
    2550     'P b m n':[],
    2551     'P n c m':[],
    2552     'P m a n':[],
    2553     'P n m b':[],
    2554     'P c n m':[],
     2591    'P m n a':['(00g)','(00g)s00','(a00)','(a00)00s','(0b0)','(0b0)00s',
     2592        '(0b0)s0s','(0b0)s00','(01/2g)','(01/2g)s00','(a1/20)',],
     2593    'P b m n':['(a00)','(a00)0s0','(0b0)','(0b0)s00','(00g)','(00g)s00',
     2594        '(00g)ss0','(00g)0s0','(a01/2)','(a01/2)0s0','(0b1/2)',],
     2595    'P n c m':['(0b0)','(0b0)00s','(00g)','(00g)0s0','(a00)','(a00)0s0',
     2596        '(a00)0ss','(a00)00s','(1/2b0)','(1/2b0)00s','(1/20g)',],
     2597    'P m a n':['(0b0)','(0b0)s00','(a00)','(a00)0s0','(00g)','(00g)0s0',
     2598        '(00g)ss0','(00g)s00','(0b1/2)','(0b1/2)s00','(a01/2)',],
     2599    'P n m b':['(00g)','(00g)0s0','(0b0)','(0b0)00s','(a00)','(a00)00s',
     2600        '(a00)0ss','(a00)0s0','(1/20g)','(1/20g)0s0','(1/2b0)',],
     2601    'P c n m':['(a00)','(a00)00s','(00g)','(00g)s00','(0b0)','(0b0)s00',
     2602        '(0b0)s0s','(0b0)00s','(a1/20)','(a1/20)00s','(01/2g)',],
    25552603#54       
    2556     'P c c a':[],
    2557     'P b a a':[],
    2558     'P b c b':[],
    2559     'P b a b':[],
    2560     'P c c b':[],
    2561     'P c a a':[],
     2604    'P c c a':['(00g)','(00g)s00','(0b0)','(0b0)s00','(a00)','(a00)0s0',
     2605        '(a00)0ss','(a00)00s','(01/2g)','(1/2b0)',],
     2606    'P b a a':['(a00)','(a00)0s0','(00g)','(00g)0s0','(0b0)','(0b0)00s',
     2607        '(0b0)s0s','(0b0)s00','(a01/2)','(01/2g)',],
     2608    'P b c b':['(0b0)','(0b0)00s','(a00)','(a00)00s','(00g)','(00g)s00',
     2609        '(00g)ss0','(00g)0s0','(1/2b0)','(a01/2)',],
     2610    'P b a b':['(0b0)','(0b0)s00','(00g)','(00g)s00','(a00)','(a00)00s',
     2611        '(a00)0ss','(a00)0s0','(0b1/2)','(1/20g)',],
     2612    'P c c b':['(00g)','(00g)0s0','(a00)','(a00)0s0','(0b0)','(0b0)s00',
     2613        '(0b0)s0s','(0b0)00s','(1/20g)','(a1/20)',],
     2614    'P c a a':['(a00)','(a00)00s','(0b0)','(0b0)00s','(00g)','(00g)0s0',
     2615        '(00g)ss0','(00g)s00','(a1/20)','(0b1/2)',],
    25622616#55       
    25632617    'P b a m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0',
     
    25752629        '(00g)','(00g)s00'],
    25762630#57       
    2577     'P b c m':[],
    2578     'P m c a':[],
    2579     'P b m a':[],
    2580     'P c m b':[],
    2581     'P c a m':[],
    2582     'P m a b':[],
     2631    'P c a m':['(00g)','(00g)0s0','(a00)','(a00)00s','(0b0)','(0b0)s00',
     2632        '(0b0)ss0','(0b0)00s','(01/2g)','(a1/20)','(a1/20)00s',],
     2633    'P m a b':['(a00)','(a00)00s','(0b0)','(0b0)s00','(00g)','(00g)0s0',
     2634        '(00g)s0s','(00g)s00','(a01/2)','(0b1/2)','(0b1/2)s00',],
     2635    'P c m b':['(0b0)','(0b0)s00','(00g)','(00g)0s0','(a00)','(a00)00s',
     2636        '(a00)0ss','(a00)0s0','(1/2b0)','(1/20g)','(1/20g)0s0',],
     2637    'P b m a':['(0b0)','(0b0)00s','(a00)','(a00)0s0','(00g)','(00g)s00',
     2638        '(00g)ss0','(00g)0s0','(0b1/2)','(a01/2)','(a01/2)0s0',],
     2639    'P m c a':['(a00)','(a00)0s0','(00g)','(00g)s00','(0b0)','(0b0)00s',
     2640        '(0b0)s0s','(0b0)s00','(a1/20)','(01/2g)','(01/2g)s00'],
     2641    'P b c m':['(00g)','(00g)s00','(0b0)','(0b0)00s','(a00)','(a00)0s0',
     2642        '(a00)0ss','(a00)00s','(1/20g)','(1/2b0)','(1/2b0)00s',],
    25832643#58       
    25842644    'P n n m':['(00g)','(00g)s00','(00g)0s0','(a00)',
     
    26212681    'P c m n':['(00g)','(00g)0s0','(a00)','(a00)0s0','(0b0)','(0b0)s00'],
    26222682#63
    2623     'C m c m':[],
    2624     'A m m a':[],
    2625     'B b m m':[],
    2626     'B m m b':[],
    2627     'C c m m':[],
    2628     'A m a m':[],
     2683    'C m c m':['(00g)','(00g)s00','(10g)','(10g)s00','(a00)','(a00)00s','(a00)0ss','(a00)0s0','(0b0)','(0b0)00s','(0b0)s0s','(0b0)s00',],
     2684    'A m m a':['(a00)','(a00)0s0','(a10)','(a10)0s0','(0b0)','(0b0)s00','(0b0)s0s','(00g)00s','(00g)','(00g)s00','(00g)ss0','(00g)0s0',],
     2685    'B b m m':['(0b0)','(0b0)00s','(0b1)','(0b1)00s','(00g)','(00g)0s0','(00g)ss0','(00g)s00','(a00)','(a00)0s0','(a00)0ss','(a00)00s',],
     2686    'B m m b':['(0b0)','(0b0)s00','(1b0)','(1b0)s00','(a00)','(a00)0s0','(a00)0ss','(a00)00s','(00g)','(00g)0s0','(00g)ss0','(00g)s00',],
     2687    'C c m m':['(00g)','(00g)0s0','(01g)','(01g)0s0','(0b0)','(0b0)00s','(0b0)s0s','(0b0)s00','(a00)','(a00)00s','(a00)0ss','(a00)0s0',],
     2688    'A m a m':['(a00)','(a00)00s','(a01)','(a01)00s','(00g)','(00g)s00','(00g)ss0','(00g)0s0','(0b0)','(0b0)s00','(0b0)s0s','(0b0)00s',],
    26292689#64       
    2630     'C m c a':['(00g)','(00g)s00','(10g)','(10g)s00','(a00)',],
    2631     'A b m a':[],
    2632     'B b c m':[],
    2633     'B m a b':[],
    2634     'C c m b':[],
    2635     'A c a m':[],
     2690    'C m c a':['(00g)','(00g)s00','(10g)','(10g)s00','(0b0)','(0b0)00s','(0b0)s0s','(0b0)s00','(a00)','(a00)00s','(a00)0ss','(a00)0s0',],
     2691    'A b m a':['(a00)','(a00)0s0','(a10)','(a10)0s0','(00g)','(00g)s00','(00g)ss0','(00g)0s0','(0b0)','(0b0)s00','(0b0)s0s','(0b0)00s',],
     2692    'B b c m':['(0b0)','(0b0)00s','(0b1)','(0b1)00s','(a00)','(a00)0s0','(a00)0ss','(a00)00s','(00g)','(00g)0s0','(00g)ss0','(00g)s00',],
     2693    'B m a b':['(0b0)','(0b0)s00','(1b0)','(1b0)s00','(00g)','(00g)0s0','(00g)ss0','(00g)s00','(a00)','(a00)0s0','(a00)0ss','(a00)00s',],
     2694    'C c m b':['(00g)','(00g)0s0','(01g)','(01g)0s0','(a00)','(a00)00s','(a00)0ss','(a00)0s0','(0b0)','(0b0)00s','(0b0)s0s','(0b0)s00',],
     2695    'A c a m':['(a00)','(a00)00s','(a01)','(a01)00s','(0b0)','(0b0)s00','(0b0)s0s','(0b0)00s','(00g)','(00g)s00','(00g)ss0','(00g)0s0',],
    26362696#65       
    2637     'C m m m':[],
    2638     'A m m m':[],
    2639     'B m m m':[],
     2697    'C m m m':['(00g)','(00g)s00','(00g)ss0','(10g)','(10g)s00','(10g)ss0','(0b0)','(0b0)00s','(0b0)s0s','(0b0)s00','(0b1/2)','(0b1/2)s00',],
     2698    'A m m m':['(a00)','(a00)0s0','(a00)0ss','(a10)','(a10)0s0','(a10)0ss','(00g)','(00g)s00','(00g)ss0','(00g)0s0','(1/20g)','(1/20g)0s0',],
     2699    'B m m m':['(0b0)','(0b0)00s','(0b0)s0s','(0b1)','(0b1)00s','(0b1)s0s','(a00)','(a00)0s0','(a00)0ss','(a00)00s','(a1/20)','(a1/20)00s',],
    26402700#66       
    2641     'C c c m':[],
    2642     'A m m a':[],
    2643     'B b m b':[],
     2701    'C c c m':['(00g)','(00g)s00','(10g)','(10g)s00','(0b0)','(0b0)00s','(0b0)s0s','(0b0)s00',],
     2702    'A m m a':['(a00)','(a00)0s0','(a10)','(a10)0s0','(00g)','(00g)s00','(00g)ss0','(00g)0s0',],
     2703    'B b m b':['(0b0)','(0b0)00s','(0b1)','(0b1)00s','(a00)','(a00)0s0','(a00)0ss','(a00)00s',],
    26442704#67       
    2645     'C m m a':[],
    2646     'A b m m':[],
    2647     'B m c m':[],
    2648     'B m a m':[],
    2649     'C m m b':[],
    2650     'A c m m':[],
     2705    'C m m a':['(00g)','(00g)s00','(00g)ss0','(10g)','(10g)s00','(10g)ss0','(a00)','(a00)00s','(a00)0ss','(a00)0s0','(a01/2)','(a01/2)0s0',],
     2706    'A b m m':['(a00)','(a00)0s0','(a00)0ss','(a10)','(a10)0s0','(a10)0ss','(0b0)','(0b0)s00','(0b0)s0s','(0b0)00s','(1/2b0)','(1/2b0)00s',],
     2707    'B m c m':['(0b0)','(0b0)00s','(0b0)s0s','(0b1)','(0b1)00s','(0b1)s0s','(00g)','(00g)0s0','(00g)ss0','(00g)s00','(01/2g)','(01/2g)s00',],
     2708    'B m a m':['(0b0)','(0b0)s00','(0b0)s0s','(1b0)','(1b0)s00','(1b0)s0s','(a00)','(a00)0s0','(a00)0ss','(a00)00s','(a1/20)','(a1/20)00s',],
     2709    'C m m b':['(00g)','(00g)0s0','(00g)ss0','(01g)','(01g)0s0','(01g)ss0','(0b0)','(0b0)00s','(0b0)s0s','(0b0)s00','(0b1/2)','(0b1/2)s00',],
     2710    'A c m m':['(a00)','(a00)00s','(a00)0ss','(a01)','(a01)00s','(a01)0ss','(00g)','(00g)s00','(00g)ss0','(00g)0s0','(1/20g)','(1/20g)0s0',],
    26512711#68 o@i
    26522712    'C c c a':['(00g)','(00g)s00','(10g)','(01g)','(10g)s00','(01g)s00',
     
    26892749    'I m m a':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    26902750        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2691     'I b m m ':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
     2751    'I b m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    26922752        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    26932753    'I m c m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
     
    26992759    'I c m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    27002760        '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    2701 #tetragonal - done
     2761#tetragonal - done & checked
    27022762#75
    27032763    'P 4':['(00g)','(00g)q','(00g)s','(1/21/2g)','(1/21/2g)q',],
     
    27812841    'P -4 21 c':['(00g)',],
    27822842#115    00s -> 0ss
    2783     'P -4 m 2':['(00g)','(00g)0ss','(1/21/2g)',],
     2843    'P -4 m 2':['(00g)','(00g)0s0','(1/21/2g)',],
    27842844#116
    27852845    'P -4 c 2':['(00g)','(1/21/2g)',],
  • trunk/testSSymbols.py

    r1869 r1873  
    5959                    msg = 'Superspace Group Error for'+SSymbol
    6060                    Style = wx.ICON_EXCLAMATION
    61                     Text = '\n'.join(text)
     61                    Text = '\n'+E
    6262                    wx.MessageBox(Text,caption=msg,style=Style)
    6363       
     
    9999                msg = 'Superspace Group Information'
    100100                G2gd.SGMessageBox(self,msg,text,table).Show()
     101                print 'Super spacegroup operators for '+SSGData['SSpGrp']
     102                for Op in SSGData['SSGOps']:
     103                    print G2spc.SSMT2text(Op).replace(' ','')
     104                if SGData['SGInv']:                                 
     105                    for Op in SSGData['SSGOps']:
     106                        Op = [-Op[0],-Op[1]%1.]
     107                        print G2spc.SSMT2text(Op).replace(' ','')                                 
    101108            else:
    102109                text = [E+'\nSuperspace Group set to previous']
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