Changeset 3172


Ignore:
Timestamp:
Dec 4, 2017 4:22:31 PM (4 years ago)
Author:
vondreele
Message:

change from wx.DefaultSize? to our defaults if window size is 'None'
A TODO in Integrate for saving the x,y --> 2th,azm map between images
complete fix to allowed super symmetries by lattice + pt. grp lookup
also fix operator check for complete super symmetry
finish cif import of super symmetry cases

Location:
trunk
Files:
5 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIdataGUI.py

    r3171 r3172  
    25722572            if type(size) is str:
    25732573                if size == 'None':
    2574                     size = wx.DefaultSize
     2574                    size = wx.Size(700,450)
    25752575                else:
    25762576                    size = eval(size)
     
    26372637            if type(size) is str:
    26382638                if size == 'None':
    2639                     size = wx.DefaultSize
     2639                    size = wx.Size(700,600)
    26402640                else:
    26412641                    size = eval(size)
  • trunk/GSASIIimgGUI.py

    r3170 r3172  
    240240        '''Integrate image in response to a menu event or from the AutoIntegrate
    241241        dialog. In the latter case, event=None.
     242        TODO: think of not repeating x,y-->2th,azm calc for unchanging calibrations?
    242243        '''
    243244        CleanupMasks(masks)
  • trunk/GSASIIspc.py

    r3171 r3172  
    10861086                for k,OpD in enumerate(SSGOps):
    10871087                    OpDtxt = SSMT2text(OpD)
    1088                     if 't' in OpDtxt:
    1089                         continue
    10901088#                    print '    ('+OpCtxt.replace(' ','')+' = ? '+OpDtxt.replace(' ','')+')'
    10911089                    if OpCtxt == OpDtxt:
     
    10991097                            OpCtxt = OpCtxt.replace(' ','')
    11001098                            OpDtxt = OpDtxt.replace(' ','')
    1101                             Txt = OpCtxt+' conflict with '+OpDtxt
    1102                             print (Txt)
     1099                            Txt = OpCtxt+' conflicts with '+OpDtxt
     1100#                            print (Txt)
    11031101                            return False,Txt
    11041102        return True,SSGOps
     
    30383036#16-24
    30393037    'P222':['(00g)','(00g)00s','(01/2g)','(1/20g)','(1/21/2g)',
    3040         '(a00)','(a00)s00','(a01/2)','(a1/20)','(a1/21/2)',
    3041         '(0b0)','(0b0)0s0','(1/2b0)','(0b1/2)','(1/2b1/2)',],
     3038            '(a00)','(a00)s00','(a01/2)','(a1/20)','(a1/21/2)',
     3039            '(0b0)','(0b0)0s0','(1/2b0)','(0b1/2)','(1/2b1/2)',],
    30423040    'C222':['(00g)','(00g)00s','(10g)','(10g)00s','(01g)','(01g)00s',
    3043         '(a00)','(a00)s00','(a01/2)','(0b0)','(0b0)0s0','(0b1/2)',],
     3041            '(a00)','(a00)s00','(a01/2)',
     3042            '(0b0)','(0b0)0s0','(0b1/2)',],
    30443043    'A222':['(a00)','(a00)s00','(a10)','(a10)s00','(a01)','(a01)s00',
    3045         '(0b0)','(0b0)0s0','(1/2b0)','(00g)','(00g)00s','(1/20g)',],
     3044            '(0b0)','(0b0)0s0','(1/2b0)',
     3045            '(00g)','(00g)00s','(1/20g)',],
    30463046    'B222':['(0b0)','(0b0)0s0','(1b0)','(1b0)0s0','(0b1)','(0b1)0s0',
    3047         '(00g)','(00g)00s','(01/2g)','(a00)','(a00)s00','(a1/20)',],
     3047            '(00g)','(00g)00s','(01/2g)',
     3048            '(a00)','(a00)s00','(a1/20)',],
    30483049    'F222':['(00g)','(00g)00s','(10g)','(01g)',
    3049         '(a00)','(a00)s00','(a10)','(a01)',
    3050         '(0b0)','(0b0)0s0','(1b0)','(0b1)',],
    3051     'I222':['(00g)','(00g)00s','(a00)','(a00)s00','(0b0)','(0b0)0s0',],
     3050            '(a00)','(a00)s00','(a10)','(a01)',
     3051            '(0b0)','(0b0)0s0','(1b0)','(0b1)',],
     3052    'I222':['(00g)','(00g)00s',
     3053            '(a00)','(a00)s00',
     3054            '(0b0)','(0b0)0s0',],
    30523055#25-46
    3053     'Pmm2':['(00g)','(00g)s0s','(00g)0ss','(00g)ss0',
    3054         '(01/2g)','(01/2g)s0s','(1/20g)','(1/20g)0ss','(1/21/2g)','(1/2b1/2)00q',
    3055         '(a00)','(a00)0s0','(a1/20)','(a01/2)','(a01/2)0s0','(a1/21/2)','(1/21/2g)qq0',
    3056         '(0b0)','(0b0)s00','(0b1/2)','(0b1/2)s00','(1/2b0)','(1/2b1/2)','(1/2b1/2)q00',],       
    3057     'P2mm':['(a00)','(a00)ss0','(a00)s0s','(a00)0ss',
    3058         '(a01/2)','(a01/2)ss0','(a1/20)','(a1/20)s0s','(a1/21/2)','(1/21/2g)q00',
    3059         '(0b0)','(0b0)00s','(1/2b0)','(0b1/2)','(0b1/2)00s','(1/2b1/2)','(a1/21/2)0qq',
    3060         '(00g)','(00g)0s0','(01/2g)','(01/2g)0s0','(1/20g)','(1/21/2g)','(1/21/2g)0q0',],
    3061     'Pm2m':['(0b0)','(0b0)ss0','(0b0)0ss','(0b0)s0s',
    3062         '(0b1/2)','(0b1/2)ss0','(1/2b0)','(1/2b0)0ss','(1/2b1/2)','(a1/21/2)0q0',
    3063         '(00g)','(00g)s00','(1/20g)','(01/2g)','(01/2g)s00','(1/21/2g)','(1/2b1/2)q0q',
    3064         '(a00)','(a00)0s0','(a01/2)','(a01/2)0s0','(a1/20)','(a1/21/2)','(a1/21/2)00q',],
     3056    'Pmm2':['(00g)','(00g)s0s','(00g)0ss','(00g)ss0','(01/2g)','(01/2g)s0s','(1/20g)','(1/20g)0ss','(1/21/2g)','(1/2b1/2)00q',
     3057            '(a00)','(a00)0s0','(a1/20)','(a01/2)','(a01/2)0s0','(a1/21/2)','(1/21/2g)qq0',
     3058            '(0b0)','(0b0)s00','(0b1/2)','(0b1/2)s00','(1/2b0)','(1/2b1/2)','(1/2b1/2)q00',],       
     3059    'P2mm':['(a00)','(a00)ss0','(a00)s0s','(a00)0ss','(a01/2)','(a01/2)ss0','(a1/20)','(a1/20)s0s','(a1/21/2)','(1/21/2g)q00',
     3060            '(0b0)','(0b0)00s','(1/2b0)','(0b1/2)','(0b1/2)00s','(1/2b1/2)','(a1/21/2)0qq',
     3061            '(00g)','(00g)0s0','(01/2g)','(01/2g)0s0','(1/20g)','(1/21/2g)','(1/21/2g)0q0',],
     3062    'Pm2m':['(0b0)','(0b0)ss0','(0b0)0ss','(0b0)s0s','(0b1/2)','(0b1/2)ss0','(1/2b0)','(1/2b0)0ss','(1/2b1/2)','(a1/21/2)0q0',
     3063            '(00g)','(00g)s00','(1/20g)','(01/2g)','(01/2g)s00','(1/21/2g)','(1/2b1/2)q0q',
     3064            '(a00)','(a00)0s0','(a01/2)','(a01/2)0s0','(a1/20)','(a1/21/2)','(a1/21/2)00q',],
    30653065    'Cmm2':['(00g)','(00g)s0s','(00g)ss0','(10g)','(10g)s0s','(10g)ss0',
    3066         '(0b0)','(0b0)s00','(0b1/2)','(0b1/2)s00',],
     3066            '(a00)','(a00)0s0','(a01/2)','(a01/2)0s0',
     3067            '(0b0)','(0b0)s00','(0b1/2)','(0b1/2)s00',],
     3068    'C2mm':['(0b0)','(0b0)00s','(0b1/2)',],
     3069    'Cm2m':['(0b0)','(0b0)0ss','(0b0)s0s','(0b0)ss0','(0b1/2)','(0b1/2)ss0',],
    30673070    'A2mm':['(a00)','(a00)ss0','(a00)0ss','(a10)','(a10)ss0','(a10)0ss',
    3068         '(00g)','(00g)0s0','(1/20g)','(1/20g)0s0',],
     3071            '(0b0)','(0b0)00s','(1/2b0)','(1/2b0)00s',
     3072            '(00g)','(00g)0s0','(1/20g)','(1/20g)0s0',],
     3073    'Am2m':['(00g)','(00g)s00','(1/20g)',],
     3074    'Amm2':['(00g)','(00g)s0s','(00g)ss0','(00g)0ss','(1/20g)','(1/20g)0ss',],
    30693075    'Bm2m':['(0b0)','(0b0)0ss','(0b0)s0s','(0b1)','(0b1)0ss','(0b1)s0s',
    3070         '(a00)','(a00)00s','(a1/20)','(a1/20)00s',],
    3071     'Fmm2':['(00g)','(00g)s0s','(00g)0ss','(00g)ss0','(10g)','(10g)ss0','(10g)s0s',
    3072         '(01g)','(01g)ss0','(01g)0ss','(a00)','(a00)0s0','(a01)','(a01)0s0',
    3073         '(0b0)','(0b0)s00','(0b1)','(0b1)s00',],       
    3074     'F2mm':['(a00)','(a00)ss0','(a00)s0s','(a00)0ss','(a10)','(a10)0ss','(a10)ss0',
    3075         '(a01)','(a01)0ss','(a01)s0s','(0b0)','(0b0)00s','(1b0)','(1b0)00s',
    3076         '(00g)','(00g)0s0','(10g)','(10g)0s0',],
    3077     'Fm2m':['(0b0)','(0b0)0ss','(0b0)ss0','(0b0)s0s','(0b1)','(0b1)s0s','(0b1)0ss',
    3078         '(1b0)','(1b0)s0s','(1b0)ss0','(00g)','(00g)s00','(01g)','(01g)s00',
    3079         '(a00)','(a00)00s','(a10)','(a10)00s',],       
     3076            '(a00)','(a00)00s','(a1/20)','(a1/20)00s',
     3077            '(00g)','(00g)s00','(01/2g)','(01/2g)s00',],
     3078    'B2mm':['(a00)','(a00)0ss','(a00)s0s','(a00)ss0','(a1/20)','(a1/20)s0s',],
     3079    'Bmm2':['(a00)','(a00)0s0','(a1/20)',],
     3080    'Fmm2':['(00g)','(00g)s0s','(00g)0ss','(00g)ss0','(10g)','(10g)ss0','(10g)s0s','(01g)','(01g)ss0','(01g)0ss',
     3081            '(a00)','(a00)0s0','(a01)','(a01)0s0',
     3082            '(0b0)','(0b0)s00','(0b1)','(0b1)s00',],       
     3083    'F2mm':['(a00)','(a00)ss0','(a00)s0s','(a00)0ss','(a10)','(a10)0ss','(a10)ss0','(a01)','(a01)0ss','(a01)s0s',
     3084            '(0b0)','(0b0)00s','(1b0)','(1b0)00s',
     3085            '(00g)','(00g)0s0','(10g)','(10g)0s0',],
     3086    'Fm2m':['(0b0)','(0b0)0ss','(0b0)ss0','(0b0)s0s','(0b1)','(0b1)s0s','(0b1)0ss','(1b0)','(1b0)s0s','(1b0)ss0',
     3087            '(00g)','(00g)s00','(01g)','(01g)s00',
     3088            '(a00)','(a00)00s','(a10)','(a10)00s',],       
    30803089    'Imm2':['(00g)','(00g)ss0','(00g)s0s','(00g)0ss','(a00)','(a00)0s0','(0b0)','(0b0)s00',],
    30813090    'I2mm':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',],
     
    30833092#47-74
    30843093    'Pmmm':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(01/2g)','(01/2g)s00','(1/20g)','(1/20g)0s0','(1/21/2g)',
    3085         '(a00)','(a00)0s0','(a00)00s','(a00)0ss','(a01/2)','(a01/2)0s0','(a1/20)','(a1/20)00s','(a1/21/2)',
    3086         '(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s','(1/2b0)','(1/2b0)00s','(0b1/2)','(0b1/2)s00','(1/2b1/2)',],
     3094            '(a00)','(a00)0s0','(a00)00s','(a00)0ss','(a01/2)','(a01/2)0s0','(a1/20)','(a1/20)00s','(a1/21/2)',
     3095            '(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s','(1/2b0)','(1/2b0)00s','(0b1/2)','(0b1/2)s00','(1/2b1/2)',],
    30873096    'Cmmm':['(00g)','(00g)s00','(00g)ss0','(10g)','(10g)s00','(10g)ss0','(01g)','(01g)0s0','(01g)ss0',
    3088             '(a00)','(a00)00s','(a00)0ss','(a00)0s0','(a01/2)',')a01/2)0s0',
     3097            '(a00)','(a00)00s','(a00)0ss','(a00)0s0','(a01/2)','(a01/2)0s0',
    30893098            '(0b0)','(0b0)00s','(0b0)s0s','(0b0)s00','(0b1/2)','(0b1/2)s00',],
    3090     'Ammm':['(a00)','(a00)0s0','(a00)0ss','(a10)','(a10)0s0','(a10)0ss','(00g)','(00g)s00','(00g)ss0','(00g)0s0','(1/20g)','(1/20g)0s0',],
    3091     'Bmmm':['(0b0)','(0b0)00s','(0b0)s0s','(0b1)','(0b1)00s','(0b1)s0s','(a00)','(a00)0s0','(a00)0ss','(a00)00s','(a1/20)','(a1/20)00s',],
    3092     'Fmmm':['(00g)','(00g)s00','(00g)ss0','(a00)','(a00)s00',
    3093         '(a00)ss0','(0b0)','(0b0)s00','(0b0)ss0','(10g)','(10g)s00','(10g)ss0','(a10)','(a10)0s0',
    3094         '(a10)00s','(a10)0ss','(0b1)','(0b1)s00','(0b1)00s','(0b1)s0s',
    3095         '(01g)','(01g)s00','(01g)ss0','(a01)','(a01)0s0',
    3096         '(a01)00s','(a01)0ss','(1b0)','(1b0)s00','(1b0)00s','(1b0)s0s'],
     3099    'Ammm':['(a00)','(a00)0s0','(a00)0ss','(a10)','(a10)0s0','(a10)0ss','(a01)','(a01)0s0','(a01)0ss',
     3100            '(0b0)','(0b0)00s','(0b0)s0s','(0b0)s00','(0b1/2)','(0b1/2)s00',
     3101            '(00g)','(00g)s00','(00g)ss0','(00g)0s0','(1/20g)','(1/20g)0s0',],
     3102    'Bmmm':['(0b0)','(0b0)00s','(0b0)s0s','(0b1)','(0b1)00s','(0b1)s0s','(1b0)','(1b0)00s','(1b0)s0s',
     3103            '(a00)','(a00)0s0','(a00)0ss','(a00)00s','(a1/20)','(a1/20)00s',
     3104            '(00g)','(00g)s00','(00g)ss0','(00g)0s0','(1/20g)','(1/20g)0s0',],
     3105    'Fmmm':['(00g)','(00g)s00','(00g)ss0','(10g)','(10g)s00','(10g)0s0','(10g)ss0','(01g)','(01g)s00','(01g)0s0','(01g)ss0',
     3106            '(a00)','(a00)0s0','(a00)0ss','(a10)','(a10)0s0','(a10)00s','(a10)0ss','(a01)','(a01)0s0','(a01)00s','(a01)0ss',
     3107            '(0b0)','(0b0)s00','(0b0)s0s','(0b1)','(0b1)s00','(0b1)00s','(0b1)s0s','(1b0)','(1b0)s00','(1b0)00s','(1b0)s0s'],
    30973108#75-82
    30983109    'P4':['(00g)','(00g)q','(00g)s','(1/21/2g)','(1/21/2g)q',],
     
    31443155    'P6/mmm':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',],
    31453156        }
     3157
    31463158ssdict = {}
    3147 '''A dictionary of superspace group symbols allowed for each entry in spglist
    3148 (except cubics). Monoclinics are all b-unique setting.
    3149 '''
    3150 ssdict = {
    3151 #orthorhombic
    3152 #63
    3153     'C m c m':['(00g)','(00g)s00','(10g)','(10g)s00','(a00)','(a00)00s','(a00)0ss','(a00)0s0','(0b0)','(0b0)00s','(0b0)s0s','(0b0)s00',],
    3154     'A m m a':['(a00)','(a00)0s0','(a10)','(a10)0s0','(0b0)','(0b0)s00','(0b0)s0s','(00g)00s','(00g)','(00g)s00','(00g)ss0','(00g)0s0',],
    3155     'B b m m':['(0b0)','(0b0)00s','(0b1)','(0b1)00s','(00g)','(00g)0s0','(00g)ss0','(00g)s00','(a00)','(a00)0s0','(a00)0ss','(a00)00s',],
    3156     'B m m b':['(0b0)','(0b0)s00','(1b0)','(1b0)s00','(a00)','(a00)0s0','(a00)0ss','(a00)00s','(00g)','(00g)0s0','(00g)ss0','(00g)s00',],
    3157     'C c m m':['(00g)','(00g)0s0','(01g)','(01g)0s0','(0b0)','(0b0)00s','(0b0)s0s','(0b0)s00','(a00)','(a00)00s','(a00)0ss','(a00)0s0',],
    3158     'A m a m':['(a00)','(a00)00s','(a01)','(a01)00s','(00g)','(00g)s00','(00g)ss0','(00g)0s0','(0b0)','(0b0)s00','(0b0)s0s','(0b0)00s',],
    3159 #64       
    3160     'C m c a':['(00g)','(00g)s00','(10g)','(10g)s00','(0b0)','(0b0)00s','(0b0)s0s','(0b0)s00','(a00)','(a00)00s','(a00)0ss','(a00)0s0',],
    3161     'A b m a':['(a00)','(a00)0s0','(a10)','(a10)0s0','(00g)','(00g)s00','(00g)ss0','(00g)0s0','(0b0)','(0b0)s00','(0b0)s0s','(0b0)00s',],
    3162     'B b c m':['(0b0)','(0b0)00s','(0b1)','(0b1)00s','(a00)','(a00)0s0','(a00)0ss','(a00)00s','(00g)','(00g)0s0','(00g)ss0','(00g)s00',],
    3163     'B m a b':['(0b0)','(0b0)s00','(1b0)','(1b0)s00','(00g)','(00g)0s0','(00g)ss0','(00g)s00','(a00)','(a00)0s0','(a00)0ss','(a00)00s',],
    3164     'C c m b':['(00g)','(00g)0s0','(01g)','(01g)0s0','(a00)','(a00)00s','(a00)0ss','(a00)0s0','(0b0)','(0b0)00s','(0b0)s0s','(0b0)s00',],
    3165     'A c a m':['(a00)','(a00)00s','(a01)','(a01)00s','(0b0)','(0b0)s00','(0b0)s0s','(0b0)00s','(00g)','(00g)s00','(00g)ss0','(00g)0s0',],
    3166 #65       
    3167     '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',],
    3168     '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',],
    3169     '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',],
    3170 #66       
    3171     'C c c m':['(00g)','(00g)s00','(10g)','(10g)s00','(0b0)','(0b0)00s','(0b0)s0s','(0b0)s00',],
    3172     'A a m a':['(a00)','(a00)0s0','(a10)','(a10)0s0','(00g)','(00g)s00','(00g)ss0','(00g)0s0',],
    3173     'B b m b':['(0b0)','(0b0)00s','(0b1)','(0b1)00s','(a00)','(a00)0s0','(a00)0ss','(a00)00s',],
    3174 #67       
    3175     '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',],
    3176     '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',],
    3177     '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',],
    3178     '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',],
    3179     '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',],
    3180     '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',],
    3181 #68 o@i
    3182     'C c c a':['(00g)','(00g)s00','(10g)','(01g)','(10g)s00','(01g)s00',
    3183         '(a00)','(a00)s00','(a00)ss0','(a00)0s0','(0b0)','(0b0)s00','(0b0)ss0','(0b0)0s0'],
    3184     'A b a a':['(a00)','(a00)s00','(a10)','(a01)','(a10)s00','(a01)s00',
    3185         '(0b0)','(0b0)s00','(0b0)ss0','(0b0)0s0','(00g)','(00g)s00','(00g)ss0','(00g)0s0'],
    3186     'B b c b':['(0b0)','(0b0)s00','(0b1)','(1b0)','(0b1)s00','(1b0)s00',
    3187         '(00g)','(00g)s00','(00g)ss0','(0b0)0s0','(a00)','(a00)s00','(a00)ss0','(a00)0s0'],
    3188     'B b a b':['(0b0)','(0b0)s00','(1b0)','(0b1)','(1b0)s00','(0b1)s00',
    3189         '(a00)','(a00)s00','(a00)ss0','(a00)0s0','(00g)','(00g)s00','(00g)ss0','(00g)0s0'],
    3190     'C c c b':['(00g)','(00g)ss0','(01g)','(10g)','(01g)s00','(10g)s00',
    3191         '(0b0)','(0b0)s00','(0b0)ss0','(0b0)0s0','(a00)','(a00)s00','(a00)ss0','(a00)0s0'],
    3192     'A c a a':['(a00)','(a00)ss0','(a01)','(a10)','(a01)s00','(a10)s00',
    3193         '(00g)','(00g)s00','(00g)ss0','(00g)0s0','(0b0)','(0b0)s00','(0b0)ss0','(0b0)0s0'],
    3194 #69       
    3195     'F m m m':['(00g)','(00g)s00','(00g)ss0','(a00)','(a00)s00',
    3196         '(a00)ss0','(0b0)','(0b0)s00','(0b0)ss0',
    3197         '(10g)','(10g)s00','(10g)ss0','(a10)','(a10)0s0',
    3198         '(a10)00s','(a10)0ss','(0b1)','(0b1)s00','(0b1)00s','(0b1)s0s',
    3199         '(01g)','(01g)s00','(01g)ss0','(a01)','(a01)0s0',
    3200         '(a01)00s','(a01)0ss','(1b0)','(1b0)s00','(1b0)00s','(1b0)s0s'],
    3201 #70 o@i       
    3202     'F d d d':['(00g)','(00g)s00','(a00)','(a00)s00','(0b0)','(0b0)s00'],       
    3203 #71
    3204     'I m m m':['(00g)','(00g)s00','(00g)ss0','(a00)','(a00)0s0',
    3205         '(a00)ss0','(0b0)','(0b0)s00','(0b0)ss0'],
    3206 #72       
    3207     'I b a m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    3208         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    3209     'I m c b':['(a00)','(a00)0s0','(a00)00s','(a00)0ss','(0b0)','(0b0)00s',
    3210         '(0b0)s00','(0b0)s0s','(00g)','(00g)0s0','(00g)s00','(00g)ss0'],
    3211     'I c m a':['(0b0)','(0b0)00s','(0b0)s00','(0b0)s0s','(00g)','(00g)s00',
    3212         '(00g)0s0','(00g)ss0','(a00)','(a00)00s','(a00)0s0','(a00)0ss'],
    3213 #73       
    3214     'I b c a':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    3215         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    3216     'I c a b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    3217         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    3218 #74       
    3219     'I m m a':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    3220         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    3221     'I b m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    3222         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    3223     'I m c m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    3224         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    3225     'I m a m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    3226         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    3227     'I m m b':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    3228         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    3229     'I c m m':['(00g)','(00g)s00','(00g)0s0','(00g)ss0','(a00)','(a00)0s0',
    3230         '(a00)00s','(a00)0ss','(0b0)','(0b0)s00','(0b0)00s','(0b0)s0s'],
    3231     }
    32323159
    32333160#'A few non-standard space groups for test use'
  • trunk/imports/G2phase_CIF.py

    r3169 r3172  
    140140            if not SpGrp:
    141141                SpGrp = blk.get("_parent_space_group.name_H-M",'')
    142                 if SpGrp:
     142                if SpGrp:   #TODO need to decide if read nuclear phase or magnetic phase
    143143                    magnetic = True
    144144                    self.Phase['General']['Type'] = 'magnetic'
     
    165165                else:
    166166                    self.warnings += 'ERROR in space group symbol '+SpGrp
     167                    if 'X' in SpGrp:
     168                        self.warnings += '\nAd hoc incommensurate space groups not allowed in GSAS-II'
    167169                    self.warnings += '\nThe space group has been set to "P 1". '
    168170                    self.warnings += "Change this in phase's General tab."
     
    171173                SGData = G2obj.P1SGData # P 1
    172174            self.Phase['General']['SGData'] = SGData
     175            if Super:
     176                E,SSGData = G2spc.SSpcGroup(SGData,SuperSg)
     177                if E:
     178                    self.warnings += 'Invalid super symmetry symbol '+SpGrp+SuperSg
     179                    self.warnings += '\n'+E
     180                    SuperSg = SuperSg[:SuperSg.index(')')+1]
     181                    self.warnings += '\nNew super symmetry symbol '+SpGrp+SuperSg
     182                    E,SSGData = G2spc.SSpcGroup(SGData,SuperSg)
     183                self.Phase['General']['SSGData'] = SSGData
    173184            # cell parameters
    174185            cell = []
     
    178189            self.Phase['General']['Cell'] = [False,]+cell+[Volume,]
    179190            if Super:
    180                 print(blk.get('_cell_modulation_dimension',''))
    181191                if int(blk.get('_cell_modulation_dimension','')) > 1:
    182192                    msg = 'more than 3+1 super symmetry is not allowed in GSAS-II'
  • trunk/testSSymbols.py

    r3171 r3172  
    101101                msg = 'Space Group Information'
    102102                G2G.SGMessageBox(self,msg,text,table).Show()
    103             SSChoice = G2spc.ssdict.get(Data['SGData']['SpGrp'],['',])
     103            latt = Data['SGData']['SGLatt']+Data['SGData']['SGPtGrp']
     104            SSChoice = G2spc.ptssdict.get(latt,['',])
    104105            Data['SuperSg'] = SSChoice[0]
    105106            self.UpdateData(Data)
     
    107108        def OnSuperGp(event):
    108109            SSymbol = superGp.GetValue()
     110            print('Try: %s%s'%(Data['SGData']['SpGrp'],SSymbol))
    109111            E,SSGData = G2spc.SSpcGroup(Data['SGData'],SSymbol)
    110112            if SSGData:
     
    128130                Text = '\n'.join(text)
    129131                wx.MessageBox(Text,caption=msg,style=Style)
    130             self.UpdateData(Data)
     132            wx.CallAfter(self.UpdateData,Data)
    131133       
    132134        SGData = G2spc.SpcGroup(Data['SGData']['SpGrp'])[1]
     
    139141        mainSizer.Add(SGTxt,0,WACV)
    140142        mainSizer.Add(wx.StaticText(self.testSSPanel,label=' Superspace group: '+Data['SGData']['SpGrp']),0,WACV)
    141         SSChoice = G2spc.ssdict.get(Data['SGData']['SpGrp'],[])
     143        latt = Data['SGData']['SGLatt']+Data['SGData']['SGPtGrp']
     144        SSChoice = G2spc.ptssdict.get(latt,['',])
    142145        if SSChoice:
    143146            superGp = wx.ComboBox(self.testSSPanel,value=Data['SuperSg'],choices=SSChoice,style=wx.CB_DROPDOWN)   #wx.CB_READONLY|
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