223031012
/
DAMASK_EICMD
mirror of https://github.com/achalhp/DAMASK_EICMD.git
1
0
Fork 0
Code Issues Projects Releases Wiki Activity

no need to attach static data 

if needed, a 'kinematics' function that provides slip direction and
plane normal rotated according to the orientation would be helpful
This commit is contained in:
Martin Diehl 2021-05-27 20:12:20 +02:00
parent bfc3fe410f
commit 89fc2f05cf
2 changed files with 29 additions and 31 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

44
python/damask/_orientation.py
View File

@ -128,8 +128,6 @@ class Orientation(Rotation):
""" """
Rotation.__init__(self) if rotation is None else Rotation.__init__(self,rotation=rotation) Rotation.__init__(self) if rotation is None else Rotation.__init__(self,rotation=rotation)
self.kinematics = None
if lattice in lattice_symmetries: if lattice in lattice_symmetries:
self.family = lattice_symmetries[lattice] self.family = lattice_symmetries[lattice]
self.lattice = lattice self.lattice = lattice
@ -171,14 +169,6 @@ class Orientation(Rotation):
> np.sum(np.roll([self.alpha,self.beta,self.gamma],r)[1:]) for r in range(3)]): > np.sum(np.roll([self.alpha,self.beta,self.gamma],r)[1:]) for r in range(3)]):
raise ValueError ('Each lattice angle must be less than sum of others') raise ValueError ('Each lattice angle must be less than sum of others')
if self.lattice in lattice_.kinematics:
master = lattice_.kinematics[self.lattice]
self.kinematics = {}
for m in master:
self.kinematics[m] = {'direction':master[m][:,0:3],'plane':master[m][:,3:6]} \
if master[m].shape[-1] == 6 else \
{'direction':lattice_.Bravais_to_Miller(uvtw=master[m][:,0:4]),
'plane': lattice_.Bravais_to_Miller(hkil=master[m][:,4:8])}
elif lattice in set(lattice_symmetries.values()): elif lattice in set(lattice_symmetries.values()):
self.family = lattice self.family = lattice
self.lattice = None self.lattice = None
@ -309,7 +299,7 @@ class Orientation(Rotation):
if isinstance(other,Orientation) or isinstance(other,Rotation): if isinstance(other,Orientation) or isinstance(other,Rotation):
return self.copy(rotation=Rotation.__mul__(self,Rotation(other.quaternion))) return self.copy(rotation=Rotation.__mul__(self,Rotation(other.quaternion)))
else: else:
raise TypeError('Use "O@b", i.e. matmul, to apply Orientation "O" to object "b"') raise TypeError('use "O@b", i.e. matmul, to apply Orientation "O" to object "b"')
@staticmethod @staticmethod
@ -514,7 +504,7 @@ class Orientation(Rotation):
[ 1.0,0.0,0.0,0.0 ], [ 1.0,0.0,0.0,0.0 ],
] ]
else: else:
raise KeyError(f'Crystal family "{self.family}" is unknown') raise KeyError(f'unknown crystal family "{self.family}"')
return Rotation.from_quaternion(sym_quats,accept_homomorph=True) return Rotation.from_quaternion(sym_quats,accept_homomorph=True)
@ -664,11 +654,11 @@ class Orientation(Rotation):
""" """
if model not in lattice_.relations: if model not in lattice_.relations:
raise KeyError(f'Orientation relationship "{model}" is unknown') raise KeyError(f'unknown orientation relationship "{model}"')
r = lattice_.relations[model] r = lattice_.relations[model]
if self.lattice not in r: if self.lattice not in r:
raise KeyError(f'Relationship "{model}" not supported for lattice "{self.lattice}"') raise KeyError(f'relationship "{model}" not supported for lattice "{self.lattice}"')
sl = self.lattice sl = self.lattice
ol = (set(r)-{sl}).pop() ol = (set(r)-{sl}).pop()
@ -779,7 +769,7 @@ class Orientation(Rotation):
""" """
if None in self.parameters: if None in self.parameters:
raise KeyError('Missing crystal lattice parameters') raise KeyError('missing crystal lattice parameters')
return np.array([ return np.array([
[1,0,0], [1,0,0],
[np.cos(self.gamma),np.sin(self.gamma),0], [np.cos(self.gamma),np.sin(self.gamma),0],
@ -835,7 +825,7 @@ class Orientation(Rotation):
""" """
if not isinstance(vector,np.ndarray) or vector.shape[-1] != 3: if not isinstance(vector,np.ndarray) or vector.shape[-1] != 3:
raise ValueError('Input is not a field of three-dimensional vectors.') raise ValueError('input is not a field of three-dimensional vectors')
if self.family == 'cubic': if self.family == 'cubic':
basis = {'improper':np.array([ [-1. , 0. , 1. ], basis = {'improper':np.array([ [-1. , 0. , 1. ],
@ -938,7 +928,7 @@ class Orientation(Rotation):
""" """
if np.array(vector).shape[-1] != 3: if np.array(vector).shape[-1] != 3:
raise ValueError('Input is not a field of three-dimensional vectors.') raise ValueError('input is not a field of three-dimensional vectors')
vector_ = self.to_SST(vector,proper) if in_SST else \ vector_ = self.to_SST(vector,proper) if in_SST else \
self @ np.broadcast_to(vector,self.shape+(3,)) self @ np.broadcast_to(vector,self.shape+(3,))
@ -1175,7 +1165,7 @@ class Orientation(Rotation):
""" """
if (direction is not None) ^ (plane is None): if (direction is not None) ^ (plane is None):
raise KeyError('Specify either "direction" or "plane"') raise KeyError('specify either "direction" or "plane"')
axis,basis = (np.array(direction),self.basis_reciprocal.T) \ axis,basis = (np.array(direction),self.basis_reciprocal.T) \
if plane is None else \ if plane is None else \
(np.array(plane),self.basis_real.T) (np.array(plane),self.basis_real.T)
@ -1200,7 +1190,7 @@ class Orientation(Rotation):
""" """
if (uvw is not None) ^ (hkl is None): if (uvw is not None) ^ (hkl is None):
raise KeyError('Specify either "uvw" or "hkl"') raise KeyError('specify either "uvw" or "hkl"')
axis,basis = (np.array(uvw),self.basis_real) \ axis,basis = (np.array(uvw),self.basis_real) \
if hkl is None else \ if hkl is None else \
(np.array(hkl),self.basis_reciprocal) (np.array(hkl),self.basis_reciprocal)
@ -1238,8 +1228,8 @@ class Orientation(Rotation):
Parameters Parameters
---------- ----------
mode : str mode : {'slip', 'twin'}
Type of kinematics, i.e. 'slip' or 'twin'. Type of kinematics.
Returns Returns
------- -------
@ -1260,8 +1250,16 @@ class Orientation(Rotation):
[ 0.000, 0.000, 0.000]]) [ 0.000, 0.000, 0.000]])
""" """
d = self.to_frame(uvw=self.kinematics[mode]['direction'],with_symmetry=False) try:
p = self.to_frame(hkl=self.kinematics[mode]['plane'] ,with_symmetry=False) master = lattice_.kinematics[self.lattice][mode]
kinematics = {'direction':master[:,0:3],'plane':master[:,3:6]} \
if master.shape[-1] == 6 else \
{'direction':lattice_.Bravais_to_Miller(uvtw=master[:,0:4]),
'plane': lattice_.Bravais_to_Miller(hkil=master[:,4:8])}
except KeyError:
raise (f'"{mode}" not defined for lattice "{self.lattice}"')
d = self.to_frame(uvw=kinematics['direction'],with_symmetry=False)
p = self.to_frame(hkl=kinematics['plane'] ,with_symmetry=False)
P = np.einsum('...i,...j',d/np.linalg.norm(d,axis=-1,keepdims=True), P = np.einsum('...i,...j',d/np.linalg.norm(d,axis=-1,keepdims=True),
p/np.linalg.norm(p,axis=-1,keepdims=True)) p/np.linalg.norm(p,axis=-1,keepdims=True))

16
python/tests/test_Orientation.py
View File

@ -511,12 +511,12 @@ class TestOrientation:
== o.shape + (o.symmetry_operations.shape if with_symmetry else ()) + vector.shape == o.shape + (o.symmetry_operations.shape if with_symmetry else ()) + vector.shape
@pytest.mark.parametrize('lattice',['hP','cI','cF']) @pytest.mark.parametrize('lattice',['hP','cI','cF'])
def test_Schmid(self,update,ref_path,lattice): @pytest.mark.parametrize('mode',['slip','twin'])
def test_Schmid(self,update,ref_path,lattice,mode):
L = Orientation(lattice=lattice) L = Orientation(lattice=lattice)
for mode in L.kinematics: reference = ref_path/f'{lattice}_{mode}.txt'
reference = ref_path/f'{lattice}_{mode}.txt' P = L.Schmid(mode)
P = L.Schmid(mode) if update:
if update: table = Table(P.reshape(-1,9),{'Schmid':(3,3,)})
table = Table(P.reshape(-1,9),{'Schmid':(3,3,)}) table.save(reference)
table.save(reference) assert np.allclose(P,Table.load(reference).get('Schmid'))
assert np.allclose(P,Table.load(reference).get('Schmid'))