Changeset 3400
 Timestamp:
 May 24, 2018 10:16:05 AM (5 years ago)
 File:

 1 edited
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trunk/GSASIIspc.py
r3399 r3400 1039 1039 if '/' in op: 1040 1040 if CIF: 1041 nP = op.count('+') 1041 1042 opMT = op.split('+') 1042 T.append(eval(opMT[1])) 1043 T.append(eval(opMT[nP])) 1044 if nP == 2: 1045 opMT[0] = '+'.join(opMT[0:2]) 1043 1046 else: 1044 1047 ip = op.index('/') … … 1819 1822 X = np.array(XYZ) 1820 1823 mj = 0 1824 cell0 = np.zeros(3,dtype=np.int32) 1821 1825 if Move: 1822 X = MoveToUnitCell(X)[0]1826 X,cell0 = MoveToUnitCell(X) 1823 1827 for ic,cen in enumerate(icen): 1824 1828 C = np.array(cen) … … 1834 1838 XT = XT 1835 1839 XT += C 1836 cell = np.zeros(3,dtype=np.int32) 1840 cell = np.zeros(3,dtype=np.int32)+cell0 1837 1841 cellj = np.zeros(3,dtype=np.int32) 1838 1842 if Move: … … 2151 2155 def GetOprPtrName(key): 2152 2156 'Needs a doc string' 2153 oprName = OprName[key][0] 2157 try: 2158 oprName = OprName[key][0] 2159 except KeyError: 2160 return key 2154 2161 return oprName.replace('(','').replace(')','') 2155 2162 2156 2163 def GetOprPtrNumber(key): 2157 2164 'Needs a doc string' 2158 return OprName[key][1] 2165 try: 2166 return OprName[key][1] 2167 except KeyError: 2168 return key 2159 2169 2160 2170 def GetOprName(key):
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