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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 = { lattices = {
'triclinic':{'symmetry':None}, 'triclinic':{'system':None},
'bct':{'symmetry':'tetragonal'}, 'bct': {'system':'tetragonal'},
'hex':{'symmetry':'hexagonal'}, 'hex': {'system':'hexagonal'},
'fcc':{'symmetry':'cubic','c/a':1.0}, 'fcc': {'system':'cubic','c/a':1.0},
'bcc':{'symmetry':'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.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): 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: else:
self.rotation = Rotation.from_quaternion(rotation) # assume quaternion 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, def disorientation(self,
other, other,
@ -66,7 +71,7 @@ class Orientation: # ToDo: make subclass of lattice and Rotation
r = b*aInv r = b*aInv
for k in range(2): for k in range(2):
r.inverse() 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))) and (not SST or other.lattice.symmetry.inDisorientationSST(r.as_Rodrigues(vector=True)))
if breaker: break if breaker: break
if breaker: break if breaker: break
@ -79,17 +84,17 @@ class Orientation: # ToDo: make subclass of lattice and Rotation
def inFZ_vec(self): def inFZ_vec(self):
"""Check if orientations fall into Fundamental Zone.""" """Check if orientations fall into Fundamental Zone."""
if not self.rotation.shape: 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: 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])] self.rotation.as_Rodrigues(vector=True)[l]) for l in range(self.rotation.shape[0])]
def inFZ(self): 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 @property
def equivalent_vec(self): def equivalent(self):
""" """
Return orientations which are symmetrically equivalent. 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. is added to the left of the rotation array.
""" """
s = self.lattice.symmetry.symmetry_operations #24 lines (sym) x 4 columns (quat) s = self.lattice.symmetry.symmetry_operations
s = s.reshape(s.shape[:1]+(1,)*len(self.rotation.shape)+(4,)) #reshape zo (24,1,4) 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)) 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 = np.broadcast_to(self.rotation.quaternion,s.shape[:1]+self.rotation.quaternion.shape)
r = Rotation(r) #(24, NumRot) r = Rotation(r)
return self.__class__(s@r,self.lattice) return self.__class__(s@r,self.lattice)
@ -140,7 +145,7 @@ class Orientation: # ToDo: make subclass of lattice and Rotation
@property @property
def reduced_vec(self): def reduced_vec(self):
"""Transform orientation to fall into fundamental zone according to symmetry.""" """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 r= 1 if not self.rotation.shape else equi.shape[1] #number of rotations
num_equi=equi.shape[0] #number of equivalente orientations 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 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): def reduced(self):
"""Transform orientation to fall into fundamental zone according to symmetry.""" """Transform orientation to fall into fundamental zone according to symmetry."""
for me in self.equivalentOrientations(): 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) 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): def IPF_color(self,axis):
"""TSL color of inverse pole figure for given axis. Not for hex or triclinic lattices.""" """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,)) 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) # ignore duplicates (occur for highly symmetric orientations)
found = np.zeros_like(in_SST[1],dtype=bool) 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) ori_vec=Orientation(quat,lattice)
for s in range(len(ori_vec.lattice.symmetry.symmetryOperations())): 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()) 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()) 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()) 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()) ori3.equivalentOrientations()[s].rotation.as_cubochoric())
@pytest.mark.parametrize('lattice',Lattice.lattices) @pytest.mark.parametrize('lattice',Lattice.lattices)