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DAMASK_EICMD
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corrected the convention added yesterday; “proper” and ‘improper” was the wrong way around. “proper = True ” considers the bigger (2 adjacent) SST. In general, an improper rotation is implicitly assumed when projecting a pole into the (single) SST, hence this is termed “improper” now.

This commit is contained in:
Aritra Chakraborty 2015-10-23 20:16:01 +00:00
parent 15963391aa
commit 9ea0898cd9
1 changed files with 19 additions and 19 deletions
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38
lib/damask/orientation.py
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@ -688,11 +688,11 @@ class Symmetry:
def inSST(self, def inSST(self,
vector, vector,
improper = False, proper = False,
color = False): color = False):
''' '''
Check whether given vector falls into standard stereographic triangle of own symmetry. Check whether given vector falls into standard stereographic triangle of own symmetry.
Improper considers only vectors with z >= 0, hence uses two neighboring SSTs. proper considers only vectors with z >= 0, hence uses two neighboring SSTs.
Return inverse pole figure color if requested. Return inverse pole figure color if requested.
''' '''
# basis = {'cubic' : np.linalg.inv(np.array([[0.,0.,1.], # direction of red # basis = {'cubic' : np.linalg.inv(np.array([[0.,0.,1.], # direction of red
@ -710,40 +710,40 @@ class Symmetry:
# } # }
if self.lattice == 'cubic': if self.lattice == 'cubic':
basis = {'proper':np.array([ [-1. , 0. , 1. ], basis = {'improper':np.array([ [-1. , 0. , 1. ],
[ np.sqrt(2.) , -np.sqrt(2.) , 0. ], [ np.sqrt(2.) , -np.sqrt(2.) , 0. ],
[ 0. , np.sqrt(3.) , 0. ] ]), [ 0. , np.sqrt(3.) , 0. ] ]),
'improper':np.array([ [ 0. , -1. , 1. ], 'proper':np.array([ [ 0. , -1. , 1. ],
[-np.sqrt(2.) , np.sqrt(2.) , 0. ], [-np.sqrt(2.) , np.sqrt(2.) , 0. ],
[ np.sqrt(3.) , 0. , 0. ] ]), [ np.sqrt(3.) , 0. , 0. ] ]),
} }
elif self.lattice == 'hexagonal': elif self.lattice == 'hexagonal':
basis = {'proper':np.array([ [ 0. , 0. , 1. ], basis = {'improper':np.array([ [ 0. , 0. , 1. ],
[ 1. , -np.sqrt(3.), 0. ], [ 1. , -np.sqrt(3.), 0. ],
[ 0. , 2. , 0. ] ]), [ 0. , 2. , 0. ] ]),
'improper':np.array([ [ 0. , 0. , 1. ], 'proper':np.array([ [ 0. , 0. , 1. ],
[-1. , np.sqrt(3.) , 0. ], [-1. , np.sqrt(3.) , 0. ],
[ np.sqrt(3) , -1. , 0. ] ]), [ np.sqrt(3) , -1. , 0. ] ]),
} }
elif self.lattice == 'tetragonal': elif self.lattice == 'tetragonal':
basis = {'proper':np.array([ [ 0. , 0. , 1. ], basis = {'improper':np.array([ [ 0. , 0. , 1. ],
[ 1. , -1. , 0. ], [ 1. , -1. , 0. ],
[ 0. , np.sqrt(2.), 0. ] ]), [ 0. , np.sqrt(2.), 0. ] ]),
'improper':np.array([ [ 0. , 0. , 1. ], 'proper':np.array([ [ 0. , 0. , 1. ],
[-1. , 1. , 0. ], [-1. , 1. , 0. ],
[ np.sqrt(2.) , 0. , 0. ] ]), [ np.sqrt(2.) , 0. , 0. ] ]),
} }
elif self.lattice == 'orthorhombic': elif self.lattice == 'orthorhombic':
basis = {'proper':np.array([ [ 0., 0., 1.], basis = {'improper':np.array([ [ 0., 0., 1.],
[ 1., 0., 0.], [ 1., 0., 0.],
[ 0., 1., 0.] ]), [ 0., 1., 0.] ]),
'improper':np.array([ [ 0., 0., 1.], 'proper':np.array([ [ 0., 0., 1.],
[-1., 0., 0.], [-1., 0., 0.],
[ 0., 1., 0.] ]), [ 0., 1., 0.] ]),
} }
else: else:
basis = {'proper':np.zeros((3,3),dtype=float), basis = {'improper':np.zeros((3,3),dtype=float),
'improper':np.zeros((3,3),dtype=float), 'proper':np.zeros((3,3),dtype=float),
} }
if np.all(basis == 0.0): if np.all(basis == 0.0):
@ -751,15 +751,15 @@ class Symmetry:
inSST = np.all(theComponents >= 0.0) inSST = np.all(theComponents >= 0.0)
else: else:
v = np.array(vector,dtype = float) v = np.array(vector,dtype = float)
if improper: # check both proper ... if proper: # check both improper ...
theComponents = np.dot(basis['proper'],v)
inSST = np.all(theComponents >= 0.0)
if not inSST: # ... and improper SST
theComponents = np.dot(basis['improper'],v) theComponents = np.dot(basis['improper'],v)
inSST = np.all(theComponents >= 0.0) inSST = np.all(theComponents >= 0.0)
if not inSST: # ... and proper SST
theComponents = np.dot(basis['proper'],v)
inSST = np.all(theComponents >= 0.0)
else: else:
v[2] = abs(v[2]) # z component projects identical for positive and negative values v[2] = abs(v[2]) # z component projects identical for positive and negative values
theComponents = np.dot(basis['proper'],v) theComponents = np.dot(basis['improper'],v)
inSST = np.all(theComponents >= 0.0) inSST = np.all(theComponents >= 0.0)
if color: # have to return color array if color: # have to return color array
@ -906,7 +906,7 @@ class Orientation:
def inversePole(self, def inversePole(self,
axis, axis,
improper = False, proper = False,
SST = True): 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)
@ -915,7 +915,7 @@ class Orientation:
if SST: # pole requested to be within SST if SST: # pole requested to be within SST
for i,q in enumerate(self.symmetry.equivalentQuaternions(self.quaternion)): # test all symmetric equivalent quaternions for i,q in enumerate(self.symmetry.equivalentQuaternions(self.quaternion)): # test all symmetric equivalent quaternions
pole = q.conjugated()*axis # align crystal direction to axis pole = q.conjugated()*axis # align crystal direction to axis
if self.symmetry.inSST(pole,improper): break # found SST version if self.symmetry.inSST(pole,proper): break # found SST version
else: else:
pole = self.quaternion.conjugated()*axis # align crystal direction to axis pole = self.quaternion.conjugated()*axis # align crystal direction to axis