corrected OR models and set up simple test to check them
This commit is contained in:
Yannick Naunheim
parent
61e3987bfa
commit
5fe65bfcc3
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@ -900,8 +900,15 @@ class Orientation:
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def related(self, relationModel, direction, targetSymmetry = None):
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if relationModel not in ['KS','GT',"GT'",'NW','Bain']: return None
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if relationModel not in ['KS','GT','GTdash','NW','Pitsch','Bain']: return None
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if int(direction) == 0: return None
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# KS from S. Morito et al./Journal of Alloys and Compounds 5775 (2013) S587-S592
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# GT from Y. He et al./Journal of Applied Crystallography (2006). 39, 72-81
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# GT' from Y. He et al./Journal of Applied Crystallography (2006). 39, 72-81
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# NW from H. Kitahara et al./Materials Characterization 54 (2005) 378-386
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# Pitsch from Y. He et al./Acta Materialia 53 (2005) 1179-1190
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# Bain from Y. He et al./Journal of Applied Crystallography (2006). 39, 72-81
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variant = int(abs(direction))-1
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(me,other) = (0,1) if direction > 0 else (1,0)
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@ -925,62 +932,62 @@ class Orientation:
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[[ -1, 1, 1],[ 0, 1, 1]],\
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[[ -1, 1, 1],[ 0, 1, 1]],\
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[[ -1, 1, 1],[ 0, 1, 1]],\
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[[ 1, 1, 1],[ 0, 1, 1]],\
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[[ 1, 1, 1],[ 0, 1, 1]],\
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[[ 1, 1, 1],[ 0, 1, 1]],\
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[[ 1, 1, 1],[ 0, 1, 1]],\
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[[ 1, 1, 1],[ 0, 1, 1]],\
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[[ 1, 1, 1],[ 0, 1, 1]]]),
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[[ 1, 1, -1],[ 0, 1, 1]],\
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[[ 1, 1, -1],[ 0, 1, 1]],\
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[[ 1, 1, -1],[ 0, 1, 1]],\
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[[ 1, 1, -1],[ 0, 1, 1]],\
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[[ 1, 1, -1],[ 0, 1, 1]],\
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[[ 1, 1, -1],[ 0, 1, 1]]]),
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'GT': \
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np.array([[[ 1, 1, 1],[ 1, 1, 0]],\
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[[ 1, 1, 1],[ 1, 0, 1]],\
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[[ -1, -1, 1],[ -1, -1, 0]],\
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[[ -1, -1, 1],[ -1, 0, 1]],\
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[[ -1, 1, 1],[ -1, 1, 0]],\
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[[ -1, 1, 1],[ -1, 0, 1]],\
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[[ 1, -1, 1],[ 1, -1, 0]],\
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[[ 1, -1, 1],[ 1, 0, 1]],\
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[[ 1, 1, 1],[ 0, 1, 1]],\
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np.array([[[ 1, 1, 1],[ 1, 0, 1]],\
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[[ 1, 1, 1],[ 1, 1, 0]],\
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[[ -1, -1, 1],[ 0, -1, 1]],\
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[[ -1, -1, 1],[ -1, -1, 0]],\
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[[ -1, 1, 1],[ 0, 1, 1]],\
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[[ -1, 1, 1],[ -1, 1, 0]],\
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[[ 1, -1, 1],[ 0, -1, 1]],\
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[[ 1, -1, 1],[ 1, -1, 0]],\
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[[ 1, 1, 1],[ 1, 0, 1]],\
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[[ 1, 1, 1],[ 0, 1, 1]],\
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[[ -1, -1, 1],[ -1, 0, 1]],\
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[[ -1, -1, 1],[ -1, -1, 0]],\
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[[ -1, -1, 1],[ 0, -1, 1]],\
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[[ -1, 1, 1],[ -1, 0, 1]],\
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[[ -1, 1, 1],[ -1, 1, 0]],\
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[[ -1, 1, 1],[ 0, 1, 1]],\
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[[ 1, -1, 1],[ 1, 0, 1]],\
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[[ 1, -1, 1],[ 0, -1, 1]]]),
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"GT'": \
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np.array([[[ 17, 7, 17],[ 17, 12, 5]],\
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[[-17, 7,-17],[-17, 12, -5]],\
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[[-17, -7, 17],[-17,-12, 5]],\
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[[ 17, -7,-17],[ 17,-12, -5]],\
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[[ 17, 17, 7],[ 17, 5, 12]],\
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[[-17,-17, 7],[-17, -5, 12]],\
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[[ 17,-17, -7],[ 17, -5,-12]],\
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[[-17, 17, -7],[-17, 5,-12]],\
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[[ 1, -1, 1],[ 1, -1, 0]],\
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[[ 1, -1, 1],[ 0, -1, 1]],\
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[[ 1, 1, 1],[ 1, 1, 0]],\
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[[ 1, 1, 1],[ 0, 1, 1]],\
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[[ 1, 1, 1],[ 1, 0, 1]],\
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[[ -1, -1, 1],[ -1, -1, 0]],\
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[[ -1, -1, 1],[ 0, -1, 1]],\
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[[ -1, -1, 1],[ -1, 0, 1]],\
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[[ -1, 1, 1],[ -1, 1, 0]],\
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[[ -1, 1, 1],[ 0, 1, 1]],\
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[[ -1, 1, 1],[ -1, 0, 1]],\
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[[ 1, -1, 1],[ 1, -1, 0]],\
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[[ 1, -1, 1],[ 0, -1, 1]],\
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[[ 1, -1, 1],[ 1, 0, 1]]]),
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'GTdash': \
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np.array([[[ 7, 17, 17],[ 12, 5, 17]],\
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[[ 17, 7, 17],[ 17, 12, 5]],\
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[[ 17, 17, 7],[ 5, 17, 12]],\
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[[ -7,-17, 17],[-12, -5, 17]],\
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[[-17, -7, 17],[-17,-12, 5]],\
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[[-17,-17, 7],[ -5,-17, 12]],\
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[[ 7,-17,-17],[ 12, -5,-17]],\
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[[ 17, -7,-17],[ 17,-12, -5]],\
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[[ 17,-17, -7],[ 5,-17,-12]],\
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[[ -7, 17,-17],[-12, 5,-17]],\
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[[-17, 7,-17],[-17, 12, -5]],\
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[[-17, 17, -7],[ -5, 17,-12]],\
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[[ 7, 17, 17],[ 12, 17, 5]],\
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[[ 7,-17,-17],[ 12,-17, -5]],\
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[[ -7,-17, 17],[-12,-17, 5]],\
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[[ -7, 17,-17],[-12, 17, -5]],\
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[[ 7, 17, 17],[ 12, 5, 17]],\
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[[ 7,-17,-17],[ 12, -5,-17]],\
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[[ -7,-17, 17],[-12, -5, 17]],\
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[[ -7, 17,-17],[-12, 5,-17]],\
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[[ 17, 7, 17],[ 5, 12, 17]],\
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[[-17, 7,-17],[ -5, 12,-17]],\
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[[ 17, 17, 7],[ 17, 5, 12]],\
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[[ -7,-17, 17],[-12,-17, 5]],\
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[[-17, -7, 17],[ -5,-12, 17]],\
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[[ 17, -7,-17],[ 5,-12,-17]]]),
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[[-17,-17, 7],[-17, -5, 12]],\
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[[ 7,-17,-17],[ 12,-17, -5]],\
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[[ 17, -7,-17],[ 5, -12,-17]],\
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[[ 17,-17, 7],[ 17, -5,-12]],\
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[[ -7, 17,-17],[-12, 17, -5]],\
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[[-17, 7,-17],[ -5, 12,-17]],\
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[[-17, 17, -7],[-17, 5,-12]]]),
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'NW': \
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np.array([[[ 1, 1, 1],[ 0, 1, 1]],\
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[[ 1, 1, 1],[ 0, 1, 1]],\
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@ -991,9 +998,22 @@ class Orientation:
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[[ 1, -1, 1],[ 0, 1, 1]],\
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[[ 1, -1, 1],[ 0, 1, 1]],\
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[[ 1, -1, 1],[ 0, 1, 1]],\
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[[ 1, 1, -1],[ 0, 1, 1]],\
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[[ 1, 1, -1],[ 0, 1, 1]],\
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[[ 1, 1, -1],[ 0, 1, 1]]]),
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[[ -1, -1, 1],[ 0, 1, 1]],\
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[[ -1, -1, 1],[ 0, 1, 1]],\
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[[ -1, -1, 1],[ 0, 1, 1]]]),
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'Pitsch': \
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np.array([[[ 0, 1, 0],[ -1, 0, 1]],\
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[[ 0, 0, 1],[ 1, -1, 0]],\
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[[ 1, 0, 0],[ 0, 1, -1]],\
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[[ 1, 0, 0],[ 0, -1, -1]],\
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[[ 0, 1, 0],[ -1, 0, -1]],\
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[[ 0, 0, 1],[ -1, -1, 0]],\
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[[ 0, 1, 0],[ -1, 0, -1]],\
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[[ 0, 0, 1],[ -1, -1, 0]],\
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[[ 1, 0, 0],[ 0, -1, -1]],\
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[[ 1, 0, 0],[ 0, -1, 1]],\
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[[ 0, 1, 0],[ 1, 0, -1]],\
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[[ 0, 0, 1],[ -1, 1, 0]]]),
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'Bain': \
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np.array([[[ 1, 0, 0],[ 1, 0, 0]],\
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[[ 0, 1, 0],[ 0, 1, 0]],\
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@ -1007,87 +1027,100 @@ class Orientation:
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[[ 0, 1, -1],[ -1, 1, -1]],\
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[[ 1, -1, 0],[ -1, -1, 1]],\
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[[ 1, -1, 0],[ -1, 1, -1]],\
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[[ -1, 0, 1],[ -1, -1, 1]],\
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[[ -1, 0, 1],[ -1, 1, -1]],\
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[[ 0, 1, -1],[ -1, -1, 1]],\
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[[ 0, 1, -1],[ -1, 1, -1]],\
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[[ 1, -1, 0],[ -1, -1, 1]],\
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[[ 1, -1, 0],[ -1, 1, -1]],\
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[[ -1, 0, 1],[ -1, -1, 1]],\
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[[ -1, 0, 1],[ -1, 1, -1]],\
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[[ 0, 1, -1],[ -1, -1, 1]],\
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[[ 0, 1, -1],[ -1, 1, -1]],\
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[[ 1, -1, 0],[ -1, -1, 1]],\
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[[ 1, -1, 0],[ -1, 1, -1]],\
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[[ -1, 0, 1],[ -1, -1, 1]],\
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[[ -1, 0, 1],[ -1, 1, -1]],\
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[[ 0, 1, -1],[ -1, -1, 1]],\
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[[ 0, 1, -1],[ -1, 1, -1]],\
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[[ 1, -1, 0],[ -1, -1, 1]],\
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[[ 1, -1, 0],[ -1, 1, -1]]]),
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'GT': \
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np.array([[[ 17, -5,-12],[ 17,-17, -7]],\
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[[ 17,-12, -5],[ 17, -7,-17]],\
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[[-17, 5,-12],[-17, 17, -7]],\
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[[-17, 12, -5],[-17, 7,-17]],\
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[[ 17, 5, 12],[ 17, 17, 7]],\
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[[ 17, 12, 5],[ 17, 7, 17]],\
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[[-17, -5, 12],[-17,-17, 7]],\
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[[-17,-12, 5],[-17, -7, 17]],\
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[[-12, 17, -5],[ -7, 17,-17]],\
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[[ -5, 17,-12],[-17, 17, -7]],\
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[[ 12,-17, -5],[ 7,-17,-17]],\
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[[ 5,-17,-12],[ 17,-17, -7]],\
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[[-12,-17, 5],[ -7,-17, 17]],\
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[[ -5,-17, 12],[-17,-17, 7]],\
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[[ 12, 17, 5],[ 7, 17, 17]],\
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[[ 5, 17, 12],[ 17, 17, 7]],\
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[[ -5,-12, 17],[-17, -7, 17]],\
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[[-12, -5, 17],[ -7,-17, 17]],\
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[[ 5, 12, 17],[ 17, 7, 17]],\
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[[ 12, 5, 17],[ 7, 17, 17]],\
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[[ -5, 12,-17],[-17, 7,-17]],\
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[[-12, 5,-17],[ -7, 17,-17]],\
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[[ 5,-12,-17],[ 17, -7,-17]],\
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[[ 12, -5,-17],[ 7,-17,-17]]]),
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"GT'": \
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np.array([[[ -1, 0, 1],[ -1, 1, 1]],\
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[[ -1, 0, 1],[ -1, -1, 1]],\
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[[ 1, 0, 1],[ 1, -1, 1]],\
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[[ 1, 0, 1],[ 1, 1, 1]],\
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[[ -1, 1, 0],[ -1, 1, 1]],\
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[[ -1, 1, 0],[ -1, 1, -1]],\
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[[ 1, 1, 0],[ 1, 1, 1]],\
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[[ 1, 1, 0],[ 1, 1, -1]],\
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[[ 1, -1, 0],[ 1, -1, 1]],\
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[[ 1, -1, 0],[ 1, -1, -1]],\
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[[ 1, 0, -1],[ -1, -1, 1]],\
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[[ 1, 0, -1],[ -1, 1, -1]],\
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[[ -1, -1, 0],[ -1, -1, 1]],\
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[[ -1, -1, 0],[ -1, 1, -1]],\
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[[ 0, 1, 1],[ -1, -1, 1]],\
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[[ 0, 1, 1],[ -1, 1, -1]],\
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[[ 0, -1, 1],[ -1, -1, 1]],\
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[[ 0, -1, 1],[ -1, 1, -1]],\
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[[ -1, 0, -1],[ -1, -1, 1]],\
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[[ -1, 0, -1],[ -1, 1, -1]],\
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[[ 1, 1, 0],[ -1, -1, 1]],\
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[[ 1, 1, 0],[ -1, 1, -1]],\
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[[ -1, 1, 0],[ -1, -1, 1]],\
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[[ -1, 1, 0],[ -1, 1, -1]],\
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[[ 0, -1, -1],[ -1, -1, 1]],\
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[[ 0, -1, -1],[ -1, 1, -1]],\
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[[ 1, 0, 1],[ -1, -1, 1]],\
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[[ 1, 0, 1],[ -1, 1, -1]]]),
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'GT': \
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np.array([[[ -5,-12, 17],[-17, -7, 17]],\
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[[ 17, -5,-12],[ 17,-17, -7]],\
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[[-12, 17, -5],[ -7, 17,-17]],\
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[[ 5, 12, 17],[ 17, 7, 17]],\
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[[-17, 5,-12],[-17, 17, -7]],\
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[[ 12,-17, -5],[ 7,-17,-17]],\
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[[ -5, 12,-17],[-17, 7,-17]],\
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[[ 17, 5, 12],[ 17, 17, 7]],\
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[[-12,-17, 5],[ -7,-17, 17]],\
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[[ 5,-12,-17],[ 17, -7,-17]],\
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[[-17, -5, 12],[-17,-17, 7]],\
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[[ 12, 17, 5],[ 7, 17, 17]],\
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[[ -5, 17,-12],[-17, 17, -7]],\
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[[-12, -5, 17],[ -7,-17, 17]],\
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[[ 17,-12, -5],[ 17, -7,-17]],\
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[[ 5,-17,-12],[ 17,-17, -7]],\
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[[ 12, 5, 17],[ 7, 17, 17]],\
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[[-17, 12, -5],[-17, 7,-17]],\
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[[ -5,-17, 12],[-17,-17, 7]],\
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[[-12, 5,-17],[ -7, 17,-17]],\
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[[ 17, 12, 5],[ 17, 7, 17]],\
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[[ 5, 17, 12],[ 17, 17, 7]],\
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[[ 12, -5,-17],[ 7,-17,-17]],\
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[[-17,-12, 5],[-17, 7, 17]]]),
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'GTdash': \
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np.array([[[ 0, 1, -1],[ 1, 1, -1]],\
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[[ -1, 0, 1],[ -1, 1, 1]],\
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[[ 1, -1, 0],[ 1, -1, 1]],\
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[[ 0, -1, -1],[ -1, -1, -1]],\
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[[ 1, 0, 1],[ 1, -1, 1]],\
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[[ 1, -1, 0],[ 1, -1, -1]],\
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[[ 0, 1, -1],[ -1, 1, -1]],\
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[[ 1, 0, 1],[ 1, 1, 1]],\
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[[ -1, -1, 0],[ -1, -1, 1]],\
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[[ 0, -1, -1],[ 1, -1, -1]],\
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[[ -1, 0, 1],[ -1, -1, 1]],\
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[[ -1, -1, 0],[ -1, -1, -1]],\
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[[ 0, -1, 1],[ 1, -1, 1]],\
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[[ 1, 0, -1],[ 1, 1, -1]],\
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[[ -1, 1, 0],[ -1, 1, 1]],\
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[[ 0, 1, 1],[ -1, 1, 1]],\
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[[ -1, 0, -1],[ -1, -1, -1]],\
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[[ -1, 1, 0],[ -1, 1, -1]],\
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[[ 0, -1, 1],[ -1, -1, 1]],\
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[[ -1, 0, -1],[ -1, 1, -1]],\
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[[ 1, 1, 0],[ 1, 1, 1]],\
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[[ 0, 1, 1],[ 1, 1, 1]],\
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[[ 1, 0, -1],[ 1, -1, -1]],\
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[[ 1, 1, 0],[ 1, 1, -1]]]),
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'NW': \
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np.array([[[ 2, -1, -1],[ 0, -1, 1]],\
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[[ -1, 2, -1],[ 0, -1, 1]],\
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[[ -1, -1, 2],[ 0, -1, 1]],\
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[[ -2, -1, -1],[ 0, -1, 1]],\
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[[ 1, 2, -1],[ 0, -1, 1]],\
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[[ 1, -1, 2],[ 0, -1, 1]],\
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[[ 2, 1, -1],[ 0, -1, 1]],\
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[[ -1, -2, -1],[ 0, -1, 1]],\
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[[ -1, 1, 2],[ 0, -1, 1]],\
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[[ -1, 2, 1],[ 0, -1, 1]],\
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[[ -1, 2, 1],[ 0, -1, 1]],\
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[[ -1, -1, -2],[ 0, -1, 1]]]),
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'Pitsch': \
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np.array([[[ 1, 0, 1],[ 1, -1, 1]],\
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[[ 1, 1, 0],[ 1, 1, -1]],\
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[[ 0, 1, 1],[ -1, 1, 1]],\
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[[ 0, 1, -1],[ -1, 1, -1]],\
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[[ -1, 0, 1],[ -1, -1, 1]],\
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[[ 1, -1, 0],[ 1, -1, -1]],\
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[[ 1, 0, -1],[ 1, -1, -1]],\
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[[ -1, 1, 0],[ -1, 1, -1]],\
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[[ 0, -1, 1],[ -1, -1, 1]],\
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[[ 0, 1, 1],[ -1, 1, 1]],\
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[[ 0, 1, 1],[ 1, 1, 1]],\
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[[ 0, 1, -1],[ 1, 1, -1]],\
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[[ 0, 1, -1],[ -1, 1, -1]],\
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[[ 0, -1, -1],[ -1, -1, -1]],\
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[[ 0, -1, -1],[ 1, -1, -1]],\
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[[ 1, 0, -1],[ 1, 1, -1]],\
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[[ 1, 0, -1],[ 1, -1, -1]],\
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[[ -1, 0, -1],[ -1, -1, -1]],\
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[[ -1, 0, -1],[ -1, 1, -1]]]),
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'NW': \
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np.array([[[ 1, -1, 0],[ 1, 0, 0]],\
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[[ 1, 0, -1],[ 1, 0, 0]],\
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[[ 0, -1, 1],[ 1, 0, 0]],\
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[[ 1, 1, 0],[ 1, 0, 0]],\
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[[ 0, 1, -1],[ 1, 0, 0]],\
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[[ 1, 0, 1],[ 1, 0, 0]],\
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[[ 1, 1, 0],[ 1, 0, 0]],\
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[[ 0, 1, 1],[ 1, 0, 0]],\
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[[ -1, 0, 1],[ 1, 0, 0]],\
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[[ 1, 0, 1],[ 1, 0, 0]],\
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[[ 1, -1, 0],[ 1, 0, 0]],\
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[[ 0, 1, 1],[ 1, 0, 0]]]),
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[[ 1, 0, 1],[ 1, -1, 1]],\
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[[ 1, 1, 0],[ 1, 1, -1]]]),
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'Bain': \
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np.array([[[ 0, 1, 0],[ 0, 1, 1]],
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[[ 0, 0, 1],[ 1, 0, 1]],
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@ -1104,7 +1137,7 @@ class Orientation:
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otherNormal = [float(i) for i in normals[relationModel][variant,other]] # map(float, planes[...]) does not work in python 3
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otherNormal /= np.linalg.norm(otherNormal)
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otherMatrix = np.array([otherPlane,otherNormal,np.cross(otherPlane,otherNormal)])
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rot=np.dot(otherMatrix.T,myMatrix)
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|
||||
return Orientation(matrix=np.dot(rot,self.asMatrix())) # no symmetry information ??
|
||||
return Orientation(matrix=np.dot(rot,self.asMatrix())) # no symmetry information ??
|
||||
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Reference in New Issue