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WIP: cleaning namespace

This commit is contained in:
Martin Diehl 2020-06-30 13:55:09 +02:00
parent 9d94b521ad
commit c86e3e292c
3 changed files with 33 additions and 23 deletions
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17
python/damask/_lattice.py
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@ -479,11 +479,11 @@ class Lattice: # ToDo: Make a subclass of Symmetry!
"""
lattices = {
'triclinic':{'symmetry':None},
'bct':{'symmetry':'tetragonal'},
'hex':{'symmetry':'hexagonal'},
'fcc':{'symmetry':'cubic','c/a':1.0},
'bcc':{'symmetry':'cubic','c/a':1.0},
'triclinic':{'system':None},
'bct': {'system':'tetragonal'},
'hex': {'system':'hexagonal'},
'fcc': {'system':'cubic','c/a':1.0},
'bcc': {'system':'cubic','c/a':1.0},
}
@ -498,7 +498,12 @@ class Lattice: # ToDo: Make a subclass of Symmetry!
"""
self.lattice = lattice
self.symmetry = Symmetry(self.lattices[lattice]['symmetry'])
self.symmetry = Symmetry(self.lattices[lattice]['system'])
# transition to subclass
self.system = self.symmetry.system
self.in_SST = self.symmetry.in_SST
self.inFZ = self.symmetry.inFZ
def __repr__(self):

31
python/damask/_orientation.py
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@ -39,6 +39,11 @@ class Orientation: # ToDo: make subclass of lattice and Rotation
else:
self.rotation = Rotation.from_quaternion(rotation) # assume quaternion
def __getitem__(self,item):
if isinstance(item,tuple) and len(item) >= len(self):
raise IndexError('Too many indices')
return self.__class__(self.rotation[item],self.lattice)
def disorientation(self,
other,
@ -66,7 +71,7 @@ class Orientation: # ToDo: make subclass of lattice and Rotation
r = b*aInv
for k in range(2):
r.inverse()
breaker = self.lattice.symmetry.inFZ(r.as_Rodrigues(vector=True)) \
breaker = self.lattice.inFZ(r.as_Rodrigues(vector=True)) \
and (not SST or other.lattice.symmetry.inDisorientationSST(r.as_Rodrigues(vector=True)))
if breaker: break
if breaker: break
@ -79,17 +84,17 @@ class Orientation: # ToDo: make subclass of lattice and Rotation
def inFZ_vec(self):
"""Check if orientations fall into Fundamental Zone."""
if not self.rotation.shape:
return self.lattice.symmetry.inFZ(self.rotation.as_Rodrigues(vector=True))
return self.lattice.inFZ(self.rotation.as_Rodrigues(vector=True))
else:
return [self.lattice.symmetry.inFZ(\
return [self.lattice.inFZ(\
self.rotation.as_Rodrigues(vector=True)[l]) for l in range(self.rotation.shape[0])]
def inFZ(self):
return self.lattice.symmetry.inFZ(self.rotation.as_Rodrigues(vector=True))
return self.lattice.inFZ(self.rotation.as_Rodrigues(vector=True))
@property
def equivalent_vec(self):
def equivalent(self):
"""
Return orientations which are symmetrically equivalent.
@ -97,12 +102,12 @@ class Orientation: # ToDo: make subclass of lattice and Rotation
is added to the left of the rotation array.
"""
s = self.lattice.symmetry.symmetry_operations #24 lines (sym) x 4 columns (quat)
s = s.reshape(s.shape[:1]+(1,)*len(self.rotation.shape)+(4,)) #reshape zo (24,1,4)
s = self.lattice.symmetry.symmetry_operations
s = s.reshape(s.shape[:1]+(1,)*len(self.rotation.shape)+(4,))
s = Rotation(np.broadcast_to(s,s.shape[:1]+self.rotation.quaternion.shape))
r = np.broadcast_to(self.rotation.quaternion,s.shape[:1]+self.rotation.quaternion.shape) #(24,NumRots,4)
r = Rotation(r) #(24, NumRot)
r = np.broadcast_to(self.rotation.quaternion,s.shape[:1]+self.rotation.quaternion.shape)
r = Rotation(r)
return self.__class__(s@r,self.lattice)
@ -140,7 +145,7 @@ class Orientation: # ToDo: make subclass of lattice and Rotation
@property
def reduced_vec(self):
"""Transform orientation to fall into fundamental zone according to symmetry."""
equi= self.equivalent_vec.rotation #equivalent orientations
equi= self.equivalent.rotation #equivalent orientations
r= 1 if not self.rotation.shape else equi.shape[1] #number of rotations
num_equi=equi.shape[0] #number of equivalente orientations
quat= np.reshape( equi.as_quaternion(), (r*num_equi,4) ,order='F') #equivalents are listed in intiuitive order
@ -163,7 +168,7 @@ class Orientation: # ToDo: make subclass of lattice and Rotation
def reduced(self):
"""Transform orientation to fall into fundamental zone according to symmetry."""
for me in self.equivalentOrientations():
if self.lattice.symmetry.inFZ(me.rotation.as_Rodrigues(vector=True)): break
if self.lattice.inFZ(me.rotation.as_Rodrigues(vector=True)): break
return self.__class__(me.rotation,self.lattice)
@ -197,9 +202,9 @@ class Orientation: # ToDo: make subclass of lattice and Rotation
def IPF_color(self,axis):
"""TSL color of inverse pole figure for given axis. Not for hex or triclinic lattices."""
eq = self.equivalent_vec
eq = self.equivalent
pole = eq.rotation @ np.broadcast_to(axis/np.linalg.norm(axis),eq.rotation.shape+(3,))
in_SST, color = self.lattice.symmetry.in_SST(pole,color=True)
in_SST, color = self.lattice.in_SST(pole,color=True)
# ignore duplicates (occur for highly symmetric orientations)
found = np.zeros_like(in_SST[1],dtype=bool)

8
python/tests/test_ori_vec.py
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@ -28,13 +28,13 @@ class TestOrientation_vec:
ori_vec=Orientation(quat,lattice)
for s in range(len(ori_vec.lattice.symmetry.symmetryOperations())):
assert all(ori_vec.equivalent_vec.rotation.as_Eulers()[s,0] == \
assert all(ori_vec.equivalent.rotation.as_Eulers()[s,0] == \
ori0.equivalentOrientations()[s].rotation.as_Eulers())
assert all(ori_vec.equivalent_vec.rotation.as_quaternion()[s,1] == \
assert all(ori_vec.equivalent.rotation.as_quaternion()[s,1] == \
ori1.equivalentOrientations()[s].rotation.as_quaternion())
assert all(ori_vec.equivalent_vec.rotation.as_Rodrigues()[s,2] == \
assert all(ori_vec.equivalent.rotation.as_Rodrigues()[s,2] == \
ori2.equivalentOrientations()[s].rotation.as_Rodrigues())
assert all(ori_vec.equivalent_vec.rotation.as_cubochoric()[s,3] == \
assert all(ori_vec.equivalent.rotation.as_cubochoric()[s,3] == \
ori3.equivalentOrientations()[s].rotation.as_cubochoric())
@pytest.mark.parametrize('lattice',Lattice.lattices)