Changeset 3293
- Timestamp:
- Feb 20, 2018 9:22:51 AM (5 years ago)
- File:
-
- 1 edited
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- Unmodified
- Added
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trunk/GSASIIspc.py
r3287 r3293 1721 1721 Cell = [] 1722 1722 X = np.array(XYZ) 1723 if Move: 1724 X = MoveToUnitCell(X)[0] 1723 1725 for ic,cen in enumerate(SGData['SGCen']): 1724 1726 C = np.array(cen) … … 1731 1733 U = np.inner(M,np.inner(U,M).T) 1732 1734 newUij = U2Uij(U) 1733 if invers and not SGData['SGFixed']:1735 if invers: 1734 1736 XT = -XT 1735 1737 XT += C … … 1754 1756 UijEquiv.append(newUij) 1755 1757 if len(Uij): 1756 return list(zip(XYZEquiv,UijEquiv,Idup,Cell))1758 return zip(XYZEquiv,UijEquiv,Idup,Cell) 1757 1759 else: 1758 return list(zip(XYZEquiv,Idup,Cell))1760 return zip(XYZEquiv,Idup,Cell) 1759 1761 1760 1762 def GenHKL(HKL,SGData): … … 2845 2847 Ndup = 0 2846 2848 dupDir = {} 2847 Xeqv = list(GenAtom(XYZ,SGData,True))2849 Xeqv = GenAtom(XYZ,SGData,True) 2848 2850 IRT = PackRot(SGData['SGOps']) 2849 2851 L = -1 … … 2866 2868 2867 2869 return GetKNsym(str(Isym)),Mult,Ndup,dupDir 2868 2870 2869 2871 def ElemPosition(SGData): 2870 2872 ''' Under development.
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