Changeset 388 for trunk/GSASIIspc.py
- Timestamp:
- Oct 9, 2011 9:34:43 AM (11 years ago)
- File:
-
- 1 edited
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trunk/GSASIIspc.py
r380 r388 82 82 elif SGData['SGLaue'] in ['m3','m3m']: 83 83 SGData['SGSys'] = SysSym[7] 84 SGData['SGPolax'] = SGpolar(SGData) 84 85 return SGInfo[8],SGData 85 86 … … 124 125 except: 125 126 return "Unknown error" 126 127 def SGPrint(SGData): 128 ''' 129 Print the output of SpcGroup in a nicely formatted way. Used in SpaceGroup 130 input: 131 SGData - from SpcGroup 132 returns: 133 SGText - list of strings with the space group details 134 ''' 135 POL = (' ','x','y','x y','z','x z','y z','xyz','111') 136 Mult = len(SGData['SGCen'])*len(SGData['SGOps'])*(int(SGData['SGInv'])+1) 127 def SGpolar(SGData): 128 ''' 129 Determine identity of polar axes if any 130 ''' 131 POL = ('','x','y','x y','z','x z','y z','xyz','111') 137 132 NP = [1,2,4] 138 133 NPZ = [0,1] … … 143 138 if M[1][2] > 0: NPZ[1] = 0 144 139 NPol = (NP[0]+NP[1]+NP[2]+NPZ[0]*NPZ[1])*(1-int(SGData['SGInv'])) 140 return POL[NPol] 141 142 def SGPrint(SGData): 143 ''' 144 Print the output of SpcGroup in a nicely formatted way. Used in SpaceGroup 145 input: 146 SGData - from SpcGroup 147 returns: 148 SGText - list of strings with the space group details 149 ''' 150 Mult = len(SGData['SGCen'])*len(SGData['SGOps'])*(int(SGData['SGInv'])+1) 145 151 SGText = [] 146 152 SGText.append(' Space Group: '+SGData['SpGrp']) … … 158 164 if SGData['SGInv']: 159 165 SGText.append(' The inversion center is located at 0,0,0') 160 if NPol:161 SGText.append(' The location of the origin is arbitrary in '+ POL[NPol])166 if SGData['SGPolax']: 167 SGText.append(' The location of the origin is arbitrary in '+SGData['SGPolax']) 162 168 SGText.append('\n'+' The equivalent positions are:') 163 169 if SGData['SGLatt'] != 'P':
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