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DAMASK_EICMD
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slightly cleaner way of dealing with disorientation calculation when axis not required to fall into SST.

This commit is contained in:
Philip Eisenlohr 2015-10-09 13:03:10 +00:00
parent 26f8f74310
commit 7df8d95cd0
1 changed files with 17 additions and 11 deletions
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28
lib/damask/orientation.py
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@ -846,17 +846,18 @@ class Orientation:
def disorientation(self, def disorientation(self,
other, other,
strict = True): SST = True):
''' '''
Disorientation between myself and given other orientation Disorientation between myself and given other orientation.
(currently needs to be of same symmetry. Rotation axis falls into SST if SST == True.
look into A. Heinz and P. Neumann 1991 for cases with differing sym.) (Currently requires same symmetry for both orientations.
Look into A. Heinz and P. Neumann 1991 for cases with differing sym.)
''' '''
if self.symmetry != other.symmetry: raise TypeError('disorientation between different symmetry classes not supported yet.') if self.symmetry != other.symmetry: raise TypeError('disorientation between different symmetry classes not supported yet.')
misQ = self.quaternion.conjugated()*other.quaternion misQ = self.quaternion.conjugated()*other.quaternion
mySymQs = self.symmetry.symmetryQuats() if strict else self.symmetry.symmetryQuats()[:1] # take all or first sym equivalent mySymQs = self.symmetry.symmetryQuats() if SST else self.symmetry.symmetryQuats()[:1] # take all or only first sym operation
otherSymQs = other.symmetry.symmetryQuats() otherSymQs = other.symmetry.symmetryQuats()
for i,sA in enumerate(mySymQs): for i,sA in enumerate(mySymQs):
@ -864,18 +865,20 @@ class Orientation:
theQ = sA.conjugated()*misQ*sB theQ = sA.conjugated()*misQ*sB
for k in xrange(2): for k in xrange(2):
theQ.conjugate() theQ.conjugate()
hitSST = other.symmetry.inDisorientationSST(theQ) or not strict hitFZ = self.symmetry.inFZ(theQ)
hitFZ = self.symmetry.inFZ(theQ) hitSST = other.symmetry.inDisorientationSST(theQ)
breaker = hitSST and hitFZ breaker = hitFZ and (hitSST or not SST)
if breaker: break if breaker: break
if breaker: break if breaker: break
if breaker: break if breaker: break
return (Orientation(quaternion=theQ,symmetry=self.symmetry.lattice), return (Orientation(quaternion = theQ,symmetry = self.symmetry.lattice),
i,j,k == 1) # disorientation, own sym, other sym, self-->other: True, self<--other: False i,j,k == 1) # disorientation, own sym, other sym, self-->other: True, self<--other: False
def inversePole(self,axis,SST = True): def inversePole(self,
axis,
SST = True):
''' '''
axis rotated according to orientation (using crystal symmetry to ensure location falls into SST) axis rotated according to orientation (using crystal symmetry to ensure location falls into SST)
''' '''
@ -928,7 +931,10 @@ class Orientation:
return Orientation(quaternion = Quaternion(quatArray = vec.T[eig.argmax()])) return Orientation(quaternion = Quaternion(quatArray = vec.T[eig.argmax()]))
def related(self, relationModel, direction, targetSymmetry = None): def related(self,
relationModel,
direction,
targetSymmetry = None):
if relationModel not in ['KS','GT','GTdash','NW','Pitsch','Bain']: return None if relationModel not in ['KS','GT','GTdash','NW','Pitsch','Bain']: return None
if int(direction) == 0: return None if int(direction) == 0: return None