Changeset 1953
- Timestamp:
- Aug 10, 2015 9:58:17 AM (7 years ago)
- Location:
- trunk
- Files:
-
- 2 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIphsGUI.py
r1951 r1953 3187 3187 for key in Opp: 3188 3188 if noDuplicate(Opp[key],atomData): 3189 unit = np.array( [eval(i) for i in key.split(',')])-item[3]3189 unit = np.array(eval(key))*1.-item[3] 3190 3190 cell = '%d+%d,%d,%d'%(item[2],unit[0],unit[1],unit[2]) 3191 3191 atom[cx:cx+3] = Opp[key] … … 3202 3202 for key in Opp: 3203 3203 if noDuplicate(Opp[key],atomData): 3204 unit = np.array( [eval(i) for i in key.split(',')])-item[2]3204 unit = np.array(eval(key))*1.-item[2] 3205 3205 cell = '%d+%d,%d,%d'%(item[1],unit[0],unit[1],unit[2]) 3206 3206 atom[cx:cx+3] = Opp[key] -
trunk/GSASIIspc.py
r1951 r1953 1061 1061 :returns: XYZ - numpy array of new coordinates now 0 or greater and less than 1 1062 1062 ''' 1063 XYZ = np.array([(x-int(x))%1.0 for x in xyz])1063 XYZ = (xyz+10.)%1. 1064 1064 cell = np.asarray(np.rint(xyz-XYZ),dtype=np.int32) 1065 1065 return XYZ,cell … … 1111 1111 X = np.array(XYZ) 1112 1112 celli = np.zeros(3) 1113 if Move:1114 X,celli = MoveToUnitCell(X)1115 1113 for ic,cen in enumerate(SGData['SGCen']): 1116 1114 C = np.array(cen)
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