re-introduced multiple inheritance
This commit is contained in:
Martin Diehl
parent
0722f4f754
commit
41e5f0c06c
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@ -29,7 +29,8 @@ lattice_symmetries = {
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class Lattice(LatticeFamily):
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"""Lattice."""
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def __init__(self,
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def __init__(self,*,
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family = None,
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lattice = None,
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a = None,b = None,c = None,
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alpha = None,beta = None,gamma = None,
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@ -57,46 +58,50 @@ class Lattice(LatticeFamily):
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Angles are given in degrees. Defaults to False.
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"""
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super().__init__(lattice_symmetries[lattice])
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super().__init__(family = lattice_symmetries[lattice] if family is None else family)
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self.lattice = lattice
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if self.lattice is not None:
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self.a = 1 if a is None else a
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self.b = b
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self.c = c
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self.a = float(self.a) if self.a is not None else \
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(self.b / self.ratio['b'] if self.b is not None and self.ratio['b'] is not None else
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self.c / self.ratio['c'] if self.c is not None and self.ratio['c'] is not None else None)
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self.b = float(self.b) if self.b is not None else \
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(self.a * self.ratio['b'] if self.a is not None and self.ratio['b'] is not None else
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self.c / self.ratio['c'] * self.ratio['b']
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if self.c is not None and self.ratio['b'] is not None and self.ratio['c'] is not None else None)
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self.c = float(self.c) if self.c is not None else \
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(self.a * self.ratio['c'] if self.a is not None and self.ratio['c'] is not None else
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self.b / self.ratio['b'] * self.ratio['c']
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if self.c is not None and self.ratio['b'] is not None and self.ratio['c'] is not None else None)
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self.a = 1 if a is None else a
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self.b = b
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self.c = c
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self.a = float(self.a) if self.a is not None else \
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(self.b / self.ratio['b'] if self.b is not None and self.ratio['b'] is not None else
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self.c / self.ratio['c'] if self.c is not None and self.ratio['c'] is not None else None)
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self.b = float(self.b) if self.b is not None else \
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(self.a * self.ratio['b'] if self.a is not None and self.ratio['b'] is not None else
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self.c / self.ratio['c'] * self.ratio['b']
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if self.c is not None and self.ratio['b'] is not None and self.ratio['c'] is not None else None)
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self.c = float(self.c) if self.c is not None else \
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(self.a * self.ratio['c'] if self.a is not None and self.ratio['c'] is not None else
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self.b / self.ratio['b'] * self.ratio['c']
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if self.c is not None and self.ratio['b'] is not None and self.ratio['c'] is not None else None)
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self.alpha = np.radians(alpha) if degrees and alpha is not None else alpha
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self.beta = np.radians(beta) if degrees and beta is not None else beta
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self.gamma = np.radians(gamma) if degrees and gamma is not None else gamma
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if self.alpha is None and 'alpha' in self.immutable: self.alpha = self.immutable['alpha']
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if self.beta is None and 'beta' in self.immutable: self.beta = self.immutable['beta']
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if self.gamma is None and 'gamma' in self.immutable: self.gamma = self.immutable['gamma']
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self.alpha = np.radians(alpha) if degrees and alpha is not None else alpha
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self.beta = np.radians(beta) if degrees and beta is not None else beta
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self.gamma = np.radians(gamma) if degrees and gamma is not None else gamma
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if self.alpha is None and 'alpha' in self.immutable: self.alpha = self.immutable['alpha']
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if self.beta is None and 'beta' in self.immutable: self.beta = self.immutable['beta']
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if self.gamma is None and 'gamma' in self.immutable: self.gamma = self.immutable['gamma']
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if \
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(self.a is None) \
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or (self.b is None or ('b' in self.immutable and self.b != self.immutable['b'] * self.a)) \
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or (self.c is None or ('c' in self.immutable and self.c != self.immutable['c'] * self.b)) \
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or (self.alpha is None or ('alpha' in self.immutable and self.alpha != self.immutable['alpha'])) \
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or (self.beta is None or ( 'beta' in self.immutable and self.beta != self.immutable['beta'])) \
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or (self.gamma is None or ('gamma' in self.immutable and self.gamma != self.immutable['gamma'])):
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raise ValueError (f'Incompatible parameters {self.parameters} for crystal family {self.family}')
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if \
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(self.a is None) \
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or (self.b is None or ('b' in self.immutable and self.b != self.immutable['b'] * self.a)) \
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or (self.c is None or ('c' in self.immutable and self.c != self.immutable['c'] * self.b)) \
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or (self.alpha is None or ('alpha' in self.immutable and self.alpha != self.immutable['alpha'])) \
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or (self.beta is None or ( 'beta' in self.immutable and self.beta != self.immutable['beta'])) \
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or (self.gamma is None or ('gamma' in self.immutable and self.gamma != self.immutable['gamma'])):
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raise ValueError (f'Incompatible parameters {self.parameters} for crystal family {self.family}')
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if np.any(np.array([self.alpha,self.beta,self.gamma]) <= 0):
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raise ValueError ('Lattice angles must be positive')
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if np.any([np.roll([self.alpha,self.beta,self.gamma],r)[0]
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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 np.any(np.array([self.alpha,self.beta,self.gamma]) <= 0):
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raise ValueError ('Lattice angles must be positive')
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if np.any([np.roll([self.alpha,self.beta,self.gamma],r)[0]
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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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else:
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self.a = self.b = self.c = None
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self.alpha = self.beta = self.gamma = None
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def __eq__(self,other):
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@ -4,7 +4,6 @@ import copy
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import numpy as np
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from . import Rotation
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from . import LatticeFamily
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from . import Lattice
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from . import util
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from . import tensor
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@ -56,7 +55,7 @@ _parameter_doc = \
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"""
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class Orientation(Rotation):
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class Orientation(Rotation,Lattice):
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"""
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Representation of crystallographic orientation as combination of rotation and either crystal family or Bravais lattice.
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@ -131,19 +130,9 @@ class Orientation(Rotation):
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Defaults to no rotation.
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"""
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super().__init__(rotation)
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if family in set(lattice_symmetries.values()) and lattice is None:
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self.family = family
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self.lattice = None
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self.structure = LatticeFamily(self.family)
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self.related = self.Schmid = self.to_pole = None
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elif lattice in lattice_symmetries:
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self.family = lattice_symmetries[lattice]
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self.lattice = lattice
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self.structure = Lattice(self.lattice, a,b,c, alpha,beta,gamma, degrees)
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else:
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raise KeyError(f'no valid family or lattice')
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Rotation.__init__(self,rotation)
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Lattice.__init__(self,family=family, lattice=lattice,
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a=a,b=b,c=c, alpha=alpha,beta=beta,gamma=gamma, degrees=degrees)
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def __repr__(self):
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@ -173,8 +162,9 @@ class Orientation(Rotation):
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Orientation to check for equality.
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"""
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matching_type = self.structure == other.structure if hasattr(other,'structure') else \
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False
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matching_type = self.family == other.family and \
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self.lattice == other.lattice and \
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self.parameters == other.parameters
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return np.logical_and(matching_type,super(self.__class__,self.reduced).__eq__(other.reduced))
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def __ne__(self,other):
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@ -211,8 +201,9 @@ class Orientation(Rotation):
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Mask indicating where corresponding orientations are close.
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"""
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matching_type = self.structure == other.structure if hasattr(other,'structure') else \
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False
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matching_type = self.family == other.family and \
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self.lattice == other.lattice and \
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self.parameters == other.parameters
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return np.logical_and(matching_type,super(self.__class__,self.reduced).isclose(other.reduced))
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@ -385,8 +376,8 @@ class Orientation(Rotation):
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"""
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o = cls(**kwargs)
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x = o.structure.to_frame(uvw=uvw)
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z = o.structure.to_frame(hkl=hkl)
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x = o.to_frame(uvw=uvw)
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z = o.to_frame(hkl=hkl)
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om = np.stack([x,np.cross(z,x),z],axis=-2)
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return o.copy(rotation=Rotation.from_matrix(tensor.transpose(om/np.linalg.norm(om,axis=-1,keepdims=True))))
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@ -400,7 +391,7 @@ class Orientation(Rotation):
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is added to the left of the Rotation array.
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"""
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sym_ops = self.structure.symmetry_operations
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sym_ops = self.symmetry_operations
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o = sym_ops.broadcast_to(sym_ops.shape+self.shape,mode='right')
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return self.copy(rotation=o*Rotation(self.quaternion).broadcast_to(o.shape,mode='left'))
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@ -677,21 +668,21 @@ class Orientation(Rotation):
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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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if self.structure.basis is None: # direct exit for no symmetry
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if self.basis is None: # direct exit for no symmetry
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return np.ones_like(vector[...,0],bool)
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if proper:
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components_proper = np.around(np.einsum('...ji,...i',
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np.broadcast_to(self.structure.basis['proper'], vector.shape+(3,)),
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np.broadcast_to(self.basis['proper'], vector.shape+(3,)),
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vector), 12)
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components_improper = np.around(np.einsum('...ji,...i',
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np.broadcast_to(self.structure.basis['improper'], vector.shape+(3,)),
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np.broadcast_to(self.basis['improper'], vector.shape+(3,)),
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vector), 12)
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return np.all(components_proper >= 0.0,axis=-1) \
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| np.all(components_improper >= 0.0,axis=-1)
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else:
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components = np.around(np.einsum('...ji,...i',
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np.broadcast_to(self.structure.basis['improper'], vector.shape+(3,)),
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np.broadcast_to(self.basis['improper'], vector.shape+(3,)),
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np.block([vector[...,:2],np.abs(vector[...,2:3])])), 12)
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return np.all(components >= 0.0,axis=-1)
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@ -732,15 +723,15 @@ class Orientation(Rotation):
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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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if self.structure.basis is None: # direct exit for no symmetry
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if self.basis is None: # direct exit for no symmetry
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return np.zeros_like(vector_)
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if proper:
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components_proper = np.around(np.einsum('...ji,...i',
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np.broadcast_to(self.structure.basis['proper'], vector_.shape+(3,)),
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np.broadcast_to(self.basis['proper'], vector_.shape+(3,)),
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vector_), 12)
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components_improper = np.around(np.einsum('...ji,...i',
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np.broadcast_to(self.structure.basis['improper'], vector_.shape+(3,)),
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np.broadcast_to(self.basis['improper'], vector_.shape+(3,)),
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vector_), 12)
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in_SST = np.all(components_proper >= 0.0,axis=-1) \
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| np.all(components_improper >= 0.0,axis=-1)
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@ -748,7 +739,7 @@ class Orientation(Rotation):
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components_proper,components_improper)
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else:
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components = np.around(np.einsum('...ji,...i',
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np.broadcast_to(self.structure.basis['improper'], vector_.shape+(3,)),
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np.broadcast_to(self .basis['improper'], vector_.shape+(3,)),
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np.block([vector_[...,:2],np.abs(vector_[...,2:3])])), 12)
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in_SST = np.all(components >= 0.0,axis=-1)
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@ -781,9 +772,9 @@ class Orientation(Rotation):
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Lab frame vector (or vectors if with_symmetry) along [uvw] direction or (hkl) plane normal.
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"""
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sym_ops = self.structure.symmetry_operations
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sym_ops = self.symmetry_operations
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# ToDo: simplify 'with_symmetry'
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v = self.structure.to_frame(uvw=uvw,hkl=hkl)
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v = self.to_frame(uvw=uvw,hkl=hkl)
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if with_symmetry:
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v = sym_ops.broadcast_to(sym_ops.shape+v.shape[:-1],mode='right') \
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@ np.broadcast_to(v,sym_ops.shape+v.shape)
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@ -820,8 +811,8 @@ class Orientation(Rotation):
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"""
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try:
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d = self.structure.to_frame(uvw=self.structure.kinematics(mode)['direction'])
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p = self.structure.to_frame(hkl=self.structure.kinematics(mode)['plane'])
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d = self.to_frame(uvw=self.kinematics(mode)['direction'])
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p = self.to_frame(hkl=self.kinematics(mode)['plane'])
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except KeyError:
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raise (f'"{mode}" not defined for lattice "{self.lattice}"')
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P = np.einsum('...i,...j',d/np.linalg.norm(d,axis=-1,keepdims=True),
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@ -839,15 +830,14 @@ class Orientation(Rotation):
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is added to the left of the Rotation array.
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"""
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lattice,o = self.structure.relation_operations(model)
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lattice,o = self.relation_operations(model)
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target = Lattice(lattice=lattice)
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struct = self.structure
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o = o.broadcast_to(o.shape+self.shape,mode='right')
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return Orientation(rotation=o*Rotation(self.quaternion).broadcast_to(o.shape,mode='left'),
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lattice=lattice,
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b = struct.b if target.ratio['b'] is None else struct.a*target.ratio['b'],
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c = struct.c if target.ratio['c'] is None else struct.a*target.ratio['c'],
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alpha = None if 'alpha' in target.immutable else struct.alpha,
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beta = None if 'beta' in target.immutable else struct.beta,
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gamma = None if 'gamma' in target.immutable else struct.gamma,
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b = self.b if target.ratio['b'] is None else self.a*target.ratio['b'],
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c = self.c if target.ratio['c'] is None else self.a*target.ratio['c'],
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alpha = None if 'alpha' in target.immutable else self.alpha,
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beta = None if 'beta' in target.immutable else self.beta,
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gamma = None if 'gamma' in target.immutable else self.gamma,
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)
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@ -6,12 +6,12 @@ from damask import Lattice
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class TestLattice:
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def test_double_to_lattice(self):
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L = Lattice('cF')
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L = Lattice(lattice='cF')
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with pytest.raises(KeyError):
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L.to_lattice(direction=np.ones(3),plane=np.ones(3))
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def test_double_to_frame(self):
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L = Lattice('cF')
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L = Lattice(lattice='cF')
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with pytest.raises(KeyError):
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L.to_frame(uvw=np.ones(3),hkl=np.ones(3))
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@ -409,7 +409,7 @@ class TestOrientation:
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**dict(zip(['a','b','c'],lengths)),
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**dict(zip(['alpha','beta','gamma'],np.arccos(cosines))),
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)
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assert np.allclose(o.structure.to_frame(uvw=np.eye(3)),basis), 'Lattice basis disagrees with initialization'
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assert np.allclose(o.to_frame(uvw=np.eye(3)),basis), 'Lattice basis disagrees with initialization'
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@pytest.mark.parametrize('lattice,a,b,c,alpha,beta,gamma',
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@ -436,7 +436,7 @@ class TestOrientation:
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a=a,b=b,c=c,
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alpha=alpha,beta=beta,gamma=gamma)
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assert o.to_pole(**{kw:vector,'with_symmetry':with_symmetry}).shape \
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== o.shape + (o.structure.symmetry_operations.shape if with_symmetry else ()) + vector.shape
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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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