Changeset 3172
- Timestamp:
- Dec 4, 2017 4:22:31 PM (6 years ago)
- Location:
- trunk
- Files:
-
- 5 edited
-
GSASIIdataGUI.py (modified) (2 diffs)
-
GSASIIimgGUI.py (modified) (1 diff)
-
GSASIIspc.py (modified) (5 diffs)
-
imports/G2phase_CIF.py (modified) (4 diffs)
-
testSSymbols.py (modified) (4 diffs)
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIdataGUI.py
r3171 r3172 2572 2572 if type(size) is str: 2573 2573 if size == 'None': 2574 size = wx. DefaultSize2574 size = wx.Size(700,450) 2575 2575 else: 2576 2576 size = eval(size) … … 2637 2637 if type(size) is str: 2638 2638 if size == 'None': 2639 size = wx. DefaultSize2639 size = wx.Size(700,600) 2640 2640 else: 2641 2641 size = eval(size) -
trunk/GSASIIimgGUI.py
r3170 r3172 240 240 '''Integrate image in response to a menu event or from the AutoIntegrate 241 241 dialog. In the latter case, event=None. 242 TODO: think of not repeating x,y-->2th,azm calc for unchanging calibrations? 242 243 ''' 243 244 CleanupMasks(masks) -
trunk/GSASIIspc.py
r3171 r3172 1086 1086 for k,OpD in enumerate(SSGOps): 1087 1087 OpDtxt = SSMT2text(OpD) 1088 if 't' in OpDtxt:1089 continue1090 1088 # print ' ('+OpCtxt.replace(' ','')+' = ? '+OpDtxt.replace(' ','')+')' 1091 1089 if OpCtxt == OpDtxt: … … 1099 1097 OpCtxt = OpCtxt.replace(' ','') 1100 1098 OpDtxt = OpDtxt.replace(' ','') 1101 Txt = OpCtxt+' conflict with '+OpDtxt1102 print (Txt)1099 Txt = OpCtxt+' conflicts with '+OpDtxt 1100 # print (Txt) 1103 1101 return False,Txt 1104 1102 return True,SSGOps … … 3038 3036 #16-24 3039 3037 '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)',], 3042 3040 '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)',], 3044 3043 '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)',], 3046 3046 '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)',], 3048 3049 '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',], 3052 3055 #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',], 3065 3065 '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',], 3067 3070 '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',], 3069 3075 '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',], 3080 3089 'Imm2':['(00g)','(00g)ss0','(00g)s0s','(00g)0ss','(a00)','(a00)0s0','(0b0)','(0b0)s00',], 3081 3090 'I2mm':['(a00)','(00g)0ss','(00g)ss0','(00g)s0s','(0b0)','(0b0)00s','(00g)','(00g)0s0',], … … 3083 3092 #47-74 3084 3093 '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)',], 3087 3096 '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', 3089 3098 '(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'], 3097 3108 #75-82 3098 3109 'P4':['(00g)','(00g)q','(00g)s','(1/21/2g)','(1/21/2g)q',], … … 3144 3155 'P6/mmm':['(00g)','(00g)s0s0','(00g)00ss','(00g)s00s',], 3145 3156 } 3157 3146 3158 ssdict = {} 3147 '''A dictionary of superspace group symbols allowed for each entry in spglist3148 (except cubics). Monoclinics are all b-unique setting.3149 '''3150 ssdict = {3151 #orthorhombic3152 #633153 '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 #643160 '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 #653167 '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 #663171 '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 #673175 '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@i3182 '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 #693195 '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@i3202 'F d d d':['(00g)','(00g)s00','(a00)','(a00)s00','(0b0)','(0b0)s00'],3203 #713204 'I m m m':['(00g)','(00g)s00','(00g)ss0','(a00)','(a00)0s0',3205 '(a00)ss0','(0b0)','(0b0)s00','(0b0)ss0'],3206 #723207 '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 #733214 '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 #743219 '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 }3232 3159 3233 3160 #'A few non-standard space groups for test use' -
trunk/imports/G2phase_CIF.py
r3169 r3172 140 140 if not SpGrp: 141 141 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 143 143 magnetic = True 144 144 self.Phase['General']['Type'] = 'magnetic' … … 165 165 else: 166 166 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' 167 169 self.warnings += '\nThe space group has been set to "P 1". ' 168 170 self.warnings += "Change this in phase's General tab." … … 171 173 SGData = G2obj.P1SGData # P 1 172 174 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 173 184 # cell parameters 174 185 cell = [] … … 178 189 self.Phase['General']['Cell'] = [False,]+cell+[Volume,] 179 190 if Super: 180 print(blk.get('_cell_modulation_dimension',''))181 191 if int(blk.get('_cell_modulation_dimension','')) > 1: 182 192 msg = 'more than 3+1 super symmetry is not allowed in GSAS-II' -
trunk/testSSymbols.py
r3171 r3172 101 101 msg = 'Space Group Information' 102 102 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,['',]) 104 105 Data['SuperSg'] = SSChoice[0] 105 106 self.UpdateData(Data) … … 107 108 def OnSuperGp(event): 108 109 SSymbol = superGp.GetValue() 110 print('Try: %s%s'%(Data['SGData']['SpGrp'],SSymbol)) 109 111 E,SSGData = G2spc.SSpcGroup(Data['SGData'],SSymbol) 110 112 if SSGData: … … 128 130 Text = '\n'.join(text) 129 131 wx.MessageBox(Text,caption=msg,style=Style) 130 self.UpdateData(Data)132 wx.CallAfter(self.UpdateData,Data) 131 133 132 134 SGData = G2spc.SpcGroup(Data['SGData']['SpGrp'])[1] … … 139 141 mainSizer.Add(SGTxt,0,WACV) 140 142 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,['',]) 142 145 if SSChoice: 143 146 superGp = wx.ComboBox(self.testSSPanel,value=Data['SuperSg'],choices=SSChoice,style=wx.CB_DROPDOWN) #wx.CB_READONLY|
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