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
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@ -128,8 +128,6 @@ class Orientation(Rotation):
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"""
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Rotation.__init__(self) if rotation is None else Rotation.__init__(self,rotation=rotation)
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self.kinematics = None
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if lattice in lattice_symmetries:
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self.family = lattice_symmetries[lattice]
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self.lattice = lattice
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@ -171,14 +169,6 @@ class Orientation(Rotation):
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> np.sum(np.roll([self.alpha,self.beta,self.gamma],r)[1:]) for r in range(3)]):
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raise ValueError ('Each lattice angle must be less than sum of others')
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if self.lattice in lattice_.kinematics:
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master = lattice_.kinematics[self.lattice]
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self.kinematics = {}
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for m in master:
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self.kinematics[m] = {'direction':master[m][:,0:3],'plane':master[m][:,3:6]} \
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if master[m].shape[-1] == 6 else \
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{'direction':lattice_.Bravais_to_Miller(uvtw=master[m][:,0:4]),
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'plane': lattice_.Bravais_to_Miller(hkil=master[m][:,4:8])}
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elif lattice in set(lattice_symmetries.values()):
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self.family = lattice
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self.lattice = None
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@ -309,7 +299,7 @@ class Orientation(Rotation):
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if isinstance(other,Orientation) or isinstance(other,Rotation):
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return self.copy(rotation=Rotation.__mul__(self,Rotation(other.quaternion)))
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else:
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raise TypeError('Use "O@b", i.e. matmul, to apply Orientation "O" to object "b"')
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raise TypeError('use "O@b", i.e. matmul, to apply Orientation "O" to object "b"')
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@staticmethod
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@ -514,7 +504,7 @@ class Orientation(Rotation):
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[ 1.0,0.0,0.0,0.0 ],
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]
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else:
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raise KeyError(f'Crystal family "{self.family}" is unknown')
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raise KeyError(f'unknown crystal family "{self.family}"')
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return Rotation.from_quaternion(sym_quats,accept_homomorph=True)
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@ -664,11 +654,11 @@ class Orientation(Rotation):
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"""
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if model not in lattice_.relations:
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raise KeyError(f'Orientation relationship "{model}" is unknown')
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raise KeyError(f'unknown orientation relationship "{model}"')
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r = lattice_.relations[model]
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if self.lattice not in r:
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raise KeyError(f'Relationship "{model}" not supported for lattice "{self.lattice}"')
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raise KeyError(f'relationship "{model}" not supported for lattice "{self.lattice}"')
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sl = self.lattice
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ol = (set(r)-{sl}).pop()
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@ -779,7 +769,7 @@ class Orientation(Rotation):
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"""
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if None in self.parameters:
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raise KeyError('Missing crystal lattice parameters')
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raise KeyError('missing crystal lattice parameters')
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return np.array([
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[1,0,0],
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[np.cos(self.gamma),np.sin(self.gamma),0],
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@ -835,7 +825,7 @@ class Orientation(Rotation):
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"""
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if not isinstance(vector,np.ndarray) or vector.shape[-1] != 3:
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raise ValueError('Input is not a field of three-dimensional vectors.')
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raise ValueError('input is not a field of three-dimensional vectors')
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if self.family == 'cubic':
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basis = {'improper':np.array([ [-1. , 0. , 1. ],
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@ -938,7 +928,7 @@ class Orientation(Rotation):
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"""
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if np.array(vector).shape[-1] != 3:
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raise ValueError('Input is not a field of three-dimensional vectors.')
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raise ValueError('input is not a field of three-dimensional vectors')
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vector_ = self.to_SST(vector,proper) if in_SST else \
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self @ np.broadcast_to(vector,self.shape+(3,))
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@ -1175,7 +1165,7 @@ class Orientation(Rotation):
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"""
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if (direction is not None) ^ (plane is None):
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raise KeyError('Specify either "direction" or "plane"')
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raise KeyError('specify either "direction" or "plane"')
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axis,basis = (np.array(direction),self.basis_reciprocal.T) \
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if plane is None else \
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(np.array(plane),self.basis_real.T)
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@ -1200,7 +1190,7 @@ class Orientation(Rotation):
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"""
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if (uvw is not None) ^ (hkl is None):
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raise KeyError('Specify either "uvw" or "hkl"')
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raise KeyError('specify either "uvw" or "hkl"')
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axis,basis = (np.array(uvw),self.basis_real) \
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if hkl is None else \
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(np.array(hkl),self.basis_reciprocal)
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@ -1238,8 +1228,8 @@ class Orientation(Rotation):
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Parameters
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----------
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mode : str
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Type of kinematics, i.e. 'slip' or 'twin'.
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mode : {'slip', 'twin'}
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Type of kinematics.
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Returns
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-------
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@ -1260,8 +1250,16 @@ class Orientation(Rotation):
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[ 0.000, 0.000, 0.000]])
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"""
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d = self.to_frame(uvw=self.kinematics[mode]['direction'],with_symmetry=False)
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p = self.to_frame(hkl=self.kinematics[mode]['plane'] ,with_symmetry=False)
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try:
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master = lattice_.kinematics[self.lattice][mode]
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kinematics = {'direction':master[:,0:3],'plane':master[:,3:6]} \
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if master.shape[-1] == 6 else \
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{'direction':lattice_.Bravais_to_Miller(uvtw=master[:,0:4]),
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'plane': lattice_.Bravais_to_Miller(hkil=master[:,4:8])}
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except KeyError:
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raise (f'"{mode}" not defined for lattice "{self.lattice}"')
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d = self.to_frame(uvw=kinematics['direction'],with_symmetry=False)
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p = self.to_frame(hkl=kinematics['plane'] ,with_symmetry=False)
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P = np.einsum('...i,...j',d/np.linalg.norm(d,axis=-1,keepdims=True),
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p/np.linalg.norm(p,axis=-1,keepdims=True))
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@ -511,9 +511,9 @@ class TestOrientation:
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== o.shape + (o.symmetry_operations.shape if with_symmetry else ()) + vector.shape
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@pytest.mark.parametrize('lattice',['hP','cI','cF'])
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def test_Schmid(self,update,ref_path,lattice):
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@pytest.mark.parametrize('mode',['slip','twin'])
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def test_Schmid(self,update,ref_path,lattice,mode):
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L = Orientation(lattice=lattice)
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for mode in L.kinematics:
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reference = ref_path/f'{lattice}_{mode}.txt'
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P = L.Schmid(mode)
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if update:
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