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DAMASK_EICMD
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encapsulating all lattice(-family) related data

This commit is contained in:
Martin Diehl 2021-06-03 10:18:27 +02:00
parent 4701eea10f
commit 3c8d06b6f1
2 changed files with 33 additions and 63 deletions
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94
python/damask/_orientation.py
View File

@ -1,4 +1,5 @@
import inspect import inspect
import copy
import numpy as np import numpy as np
@ -135,37 +136,11 @@ class Orientation(Rotation):
if family in set(lattice_symmetries.values()) and lattice is None: if family in set(lattice_symmetries.values()) and lattice is None:
self.family = family self.family = family
self.lattice = None self.lattice = None
self.structure = LatticeFamily(self.family)
self.structure = l = LatticeFamily(self.family) # noqa
self.immutable = l.immutable
self.basis = l.basis
self.a = self.b = self.c = None
self.alpha = self.beta = self.gamma = None
elif lattice in lattice_symmetries: elif lattice in lattice_symmetries:
self.family = lattice_symmetries[lattice] self.family = lattice_symmetries[lattice]
self.lattice = lattice self.lattice = lattice
self.structure = l = Lattice(self.lattice, a,b,c, alpha,beta,gamma, degrees)
self.structure = l = Lattice(self.lattice, a,b,c, alpha,beta,gamma, degrees) # noqa
self.immutable = l.immutable
self.basis = l.basis
self.a = l.a
self.b = l.b
self.c = l.c
self.alpha = l.alpha
self.beta = l.beta
self.gamma = l.gamma
self.ratio = l.ratio
self.to_frame = l.to_frame
self.kinematics = l.kinematics
self.relation_operations = l.relation_operations
else: else:
raise KeyError(f'no valid family or lattice') raise KeyError(f'no valid family or lattice')
@ -177,18 +152,12 @@ class Orientation(Rotation):
+ [super().__repr__()]) + [super().__repr__()])
def __copy__(self,**kwargs): def __copy__(self,rotation=None):
"""Create deep copy.""" """Create deep copy."""
return self.__class__(rotation= kwargs['rotation'] if 'rotation' in kwargs else self.quaternion, dup = copy.deepcopy(self)
family = kwargs['family'] if 'family' in kwargs else self.family, if rotation is not None:
lattice = kwargs['lattice'] if 'lattice' in kwargs else self.lattice, dup.quaternion = Orientation(rotation,family='cubic').quaternion
a = kwargs['a'] if 'a' in kwargs else self.a, return dup
b = kwargs['b'] if 'b' in kwargs else self.b,
c = kwargs['c'] if 'c' in kwargs else self.c,
alpha = kwargs['alpha'] if 'alpha' in kwargs else self.alpha,
beta = kwargs['beta'] if 'beta' in kwargs else self.beta,
gamma = kwargs['gamma'] if 'gamma' in kwargs else self.gamma,
)
copy = __copy__ copy = __copy__
@ -415,8 +384,8 @@ class Orientation(Rotation):
""" """
o = cls(**kwargs) o = cls(**kwargs)
x = o.to_frame(uvw=uvw) x = o.structure.to_frame(uvw=uvw)
z = o.to_frame(hkl=hkl) z = o.structure.to_frame(hkl=hkl)
om = np.stack([x,np.cross(z,x),z],axis=-2) om = np.stack([x,np.cross(z,x),z],axis=-2)
return o.copy(rotation=Rotation.from_matrix(tensor.transpose(om/np.linalg.norm(om,axis=-1,keepdims=True)))) return o.copy(rotation=Rotation.from_matrix(tensor.transpose(om/np.linalg.norm(om,axis=-1,keepdims=True))))
@ -707,21 +676,21 @@ 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.basis is None: # direct exit for no symmetry if self.structure.basis is None: # direct exit for no symmetry
return np.ones_like(vector[...,0],bool) return np.ones_like(vector[...,0],bool)
if proper: if proper:
components_proper = np.around(np.einsum('...ji,...i', components_proper = np.around(np.einsum('...ji,...i',
np.broadcast_to(self.basis['proper'], vector.shape+(3,)), np.broadcast_to(self.structure.basis['proper'], vector.shape+(3,)),
vector), 12) vector), 12)
components_improper = np.around(np.einsum('...ji,...i', components_improper = np.around(np.einsum('...ji,...i',
np.broadcast_to(self.basis['improper'], vector.shape+(3,)), np.broadcast_to(self.structure.basis['improper'], vector.shape+(3,)),
vector), 12) vector), 12)
return np.all(components_proper >= 0.0,axis=-1) \ return np.all(components_proper >= 0.0,axis=-1) \
| np.all(components_improper >= 0.0,axis=-1) | np.all(components_improper >= 0.0,axis=-1)
else: else:
components = np.around(np.einsum('...ji,...i', components = np.around(np.einsum('...ji,...i',
np.broadcast_to(self.basis['improper'], vector.shape+(3,)), np.broadcast_to(self.structure.basis['improper'], vector.shape+(3,)),
np.block([vector[...,:2],np.abs(vector[...,2:3])])), 12) np.block([vector[...,:2],np.abs(vector[...,2:3])])), 12)
return np.all(components >= 0.0,axis=-1) return np.all(components >= 0.0,axis=-1)
@ -762,15 +731,15 @@ class Orientation(Rotation):
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,))
if self.basis is None: # direct exit for no symmetry if self.structure.basis is None: # direct exit for no symmetry
return np.zeros_like(vector_) return np.zeros_like(vector_)
if proper: if proper:
components_proper = np.around(np.einsum('...ji,...i', components_proper = np.around(np.einsum('...ji,...i',
np.broadcast_to(self.basis['proper'], vector_.shape+(3,)), np.broadcast_to(self.structure.basis['proper'], vector_.shape+(3,)),
vector_), 12) vector_), 12)
components_improper = np.around(np.einsum('...ji,...i', components_improper = np.around(np.einsum('...ji,...i',
np.broadcast_to(self.basis['improper'], vector_.shape+(3,)), np.broadcast_to(self.structure.basis['improper'], vector_.shape+(3,)),
vector_), 12) vector_), 12)
in_SST = np.all(components_proper >= 0.0,axis=-1) \ in_SST = np.all(components_proper >= 0.0,axis=-1) \
| np.all(components_improper >= 0.0,axis=-1) | np.all(components_improper >= 0.0,axis=-1)
@ -778,7 +747,7 @@ class Orientation(Rotation):
components_proper,components_improper) components_proper,components_improper)
else: else:
components = np.around(np.einsum('...ji,...i', components = np.around(np.einsum('...ji,...i',
np.broadcast_to(self.basis['improper'], vector_.shape+(3,)), np.broadcast_to(self.structure.basis['improper'], vector_.shape+(3,)),
np.block([vector_[...,:2],np.abs(vector_[...,2:3])])), 12) np.block([vector_[...,:2],np.abs(vector_[...,2:3])])), 12)
in_SST = np.all(components >= 0.0,axis=-1) in_SST = np.all(components >= 0.0,axis=-1)
@ -813,7 +782,7 @@ class Orientation(Rotation):
""" """
sym_ops = self.structure.symmetry_operations sym_ops = self.structure.symmetry_operations
# ToDo: simplify 'with_symmetry' # ToDo: simplify 'with_symmetry'
v = self.to_frame(uvw=uvw,hkl=hkl) v = self.structure.to_frame(uvw=uvw,hkl=hkl)
if with_symmetry: if with_symmetry:
v = sym_ops.broadcast_to(sym_ops.shape+v.shape[:-1],mode='right') \ v = sym_ops.broadcast_to(sym_ops.shape+v.shape[:-1],mode='right') \
@ np.broadcast_to(v,sym_ops.shape+v.shape) @ np.broadcast_to(v,sym_ops.shape+v.shape)
@ -850,8 +819,8 @@ class Orientation(Rotation):
""" """
try: try:
d = self.to_frame(uvw=self.kinematics(mode)['direction']) d = self.structure.to_frame(uvw=self.structure.kinematics(mode)['direction'])
p = self.to_frame(hkl=self.kinematics(mode)['plane']) p = self.structure.to_frame(hkl=self.structure.kinematics(mode)['plane'])
except KeyError: except KeyError:
raise (f'"{mode}" not defined for lattice "{self.lattice}"') raise (f'"{mode}" not defined for lattice "{self.lattice}"')
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),
@ -869,14 +838,15 @@ class Orientation(Rotation):
is added to the left of the Rotation array. is added to the left of the Rotation array.
""" """
lattice,o = self.relation_operations(model) lattice,o = self.structure.relation_operations(model)
target = Orientation(lattice=lattice) target = Lattice(lattice=lattice)
struct = self.structure
o = o.broadcast_to(o.shape+self.shape,mode='right') o = o.broadcast_to(o.shape+self.shape,mode='right')
return self.copy(rotation=o*Rotation(self.quaternion).broadcast_to(o.shape,mode='left'), return Orientation(rotation=o*Rotation(self.quaternion).broadcast_to(o.shape,mode='left'),
lattice=lattice, lattice=lattice,
b = self.b if target.ratio['b'] is None else self.a*target.ratio['b'], b = struct.b if target.ratio['b'] is None else struct.a*target.ratio['b'],
c = self.c if target.ratio['c'] is None else self.a*target.ratio['c'], c = struct.c if target.ratio['c'] is None else struct.a*target.ratio['c'],
alpha = None if 'alpha' in target.immutable else self.alpha, alpha = None if 'alpha' in target.immutable else struct.alpha,
beta = None if 'beta' in target.immutable else self.beta, beta = None if 'beta' in target.immutable else struct.beta,
gamma = None if 'gamma' in target.immutable else self.gamma, gamma = None if 'gamma' in target.immutable else struct.gamma,
) )

2
python/tests/test_Orientation.py
View File

@ -409,7 +409,7 @@ class TestOrientation:
**dict(zip(['a','b','c'],lengths)), **dict(zip(['a','b','c'],lengths)),
**dict(zip(['alpha','beta','gamma'],np.arccos(cosines))), **dict(zip(['alpha','beta','gamma'],np.arccos(cosines))),
) )
assert np.allclose(o.to_frame(uvw=np.eye(3)),basis), 'Lattice basis disagrees with initialization' assert np.allclose(o.structure.to_frame(uvw=np.eye(3)),basis), 'Lattice basis disagrees with initialization'
@pytest.mark.parametrize('lattice,a,b,c,alpha,beta,gamma', @pytest.mark.parametrize('lattice,a,b,c,alpha,beta,gamma',