Merge branch 'rotation-couple-kinematics' into 'development'
avoid static methods See merge request damask/DAMASK!393
This commit is contained in:
Philip Eisenlohr
commit
02256be8dc
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@ -14,6 +14,7 @@ from . import tensor # noqa
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from . import mechanics # noqa
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from . import solver # noqa
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from . import grid_filters # noqa
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from . import lattice # noqa
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#Modules that contain only one class (of the same name), are prefixed by a '_'.
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#For example, '_colormap' containsa class called 'Colormap' which is imported as 'damask.Colormap'.
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from ._rotation import Rotation # noqa
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@ -5,16 +5,10 @@ import numpy as np
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from . import Rotation
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from . import util
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from . import tensor
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from . import _lattice
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from . import lattice as lattice_
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_crystal_families = ['triclinic',
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'monoclinic',
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'orthorhombic',
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'tetragonal',
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'hexagonal',
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'cubic']
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_lattice_symmetries = {
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lattice_symmetries = {
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'aP': 'triclinic',
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'mP': 'monoclinic',
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@ -134,10 +128,8 @@ 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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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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self.a = 1 if a is None else a
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@ -177,15 +169,7 @@ 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':self.Bravais_to_Miller(uvtw=master[m][:,0:4]),
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'plane': self.Bravais_to_Miller(hkil=master[m][:,4:8])}
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elif lattice in _crystal_families:
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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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@ -315,7 +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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@ -520,7 +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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@ -669,12 +653,12 @@ class Orientation(Rotation):
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https://doi.org/10.1016/j.actamat.2004.11.021
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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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r = _lattice.relations[model]
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if model not in lattice_.relations:
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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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@ -682,10 +666,10 @@ class Orientation(Rotation):
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o = r[ol]
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p_,_p = np.zeros(m.shape[:-1]+(3,)),np.zeros(o.shape[:-1]+(3,))
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p_[...,0,:] = m[...,0,:] if m.shape[-1] == 3 else self.Bravais_to_Miller(uvtw=m[...,0,0:4])
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p_[...,1,:] = m[...,1,:] if m.shape[-1] == 3 else self.Bravais_to_Miller(hkil=m[...,1,0:4])
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_p[...,0,:] = o[...,0,:] if o.shape[-1] == 3 else self.Bravais_to_Miller(uvtw=o[...,0,0:4])
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_p[...,1,:] = o[...,1,:] if o.shape[-1] == 3 else self.Bravais_to_Miller(hkil=o[...,1,0:4])
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p_[...,0,:] = m[...,0,:] if m.shape[-1] == 3 else lattice_.Bravais_to_Miller(uvtw=m[...,0,0:4])
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p_[...,1,:] = m[...,1,:] if m.shape[-1] == 3 else lattice_.Bravais_to_Miller(hkil=m[...,1,0:4])
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_p[...,0,:] = o[...,0,:] if o.shape[-1] == 3 else lattice_.Bravais_to_Miller(uvtw=o[...,0,0:4])
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_p[...,1,:] = o[...,1,:] if o.shape[-1] == 3 else lattice_.Bravais_to_Miller(hkil=o[...,1,0:4])
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return (Rotation.from_parallel(p_,_p),ol) \
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if return_lattice else \
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@ -785,7 +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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@ -841,7 +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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@ -944,7 +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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@ -1164,64 +1148,6 @@ class Orientation(Rotation):
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)
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@classmethod
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def Bravais_to_Miller(cls,*,uvtw=None,hkil=None):
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"""
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Transform 4 Miller–Bravais indices to 3 Miller indices of crystal direction [uvw] or plane normal (hkl).
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Parameters
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----------
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uvtw|hkil : numpy.ndarray of shape (...,4)
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Miller–Bravais indices of crystallographic direction [uvtw] or plane normal (hkil).
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Returns
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-------
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uvw|hkl : numpy.ndarray of shape (...,3)
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Miller indices of [uvw] direction or (hkl) plane normal.
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"""
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if (uvtw is not None) ^ (hkil is None):
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raise KeyError('Specify either "uvtw" or "hkil"')
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axis,basis = (np.array(uvtw),np.array([[1,0,-1,0],
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[0,1,-1,0],
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[0,0, 0,1]])) \
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if hkil is None else \
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(np.array(hkil),np.array([[1,0,0,0],
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[0,1,0,0],
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[0,0,0,1]]))
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return np.einsum('il,...l',basis,axis)
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@classmethod
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def Miller_to_Bravais(cls,*,uvw=None,hkl=None):
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"""
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Transform 3 Miller indices to 4 Miller–Bravais indices of crystal direction [uvtw] or plane normal (hkil).
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Parameters
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----------
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uvw|hkl : numpy.ndarray of shape (...,3)
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Miller indices of crystallographic direction [uvw] or plane normal (hkl).
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Returns
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-------
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uvtw|hkil : numpy.ndarray of shape (...,4)
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Miller–Bravais indices of [uvtw] direction or (hkil) plane normal.
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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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axis,basis = (np.array(uvw),np.array([[ 2,-1, 0],
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[-1, 2, 0],
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[-1,-1, 0],
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[ 0, 0, 3]])/3) \
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if hkl is None else \
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(np.array(hkl),np.array([[ 1, 0, 0],
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[ 0, 1, 0],
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[-1,-1, 0],
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[ 0, 0, 1]]))
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return np.einsum('il,...l',basis,axis)
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def to_lattice(self,*,direction=None,plane=None):
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"""
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Calculate lattice vector corresponding to crystal frame direction or plane normal.
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@ -1239,7 +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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@ -1264,7 +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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@ -1302,8 +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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@ -1324,8 +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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|
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@ -1,5 +1,62 @@
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import numpy as _np
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def Bravais_to_Miller(*,uvtw=None,hkil=None):
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"""
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Transform 4 Miller–Bravais indices to 3 Miller indices of crystal direction [uvw] or plane normal (hkl).
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Parameters
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----------
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uvtw|hkil : numpy.ndarray of shape (...,4)
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Miller–Bravais indices of crystallographic direction [uvtw] or plane normal (hkil).
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Returns
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-------
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uvw|hkl : numpy.ndarray of shape (...,3)
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Miller indices of [uvw] direction or (hkl) plane normal.
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"""
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if (uvtw is not None) ^ (hkil is None):
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raise KeyError('Specify either "uvtw" or "hkil"')
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axis,basis = (_np.array(uvtw),_np.array([[1,0,-1,0],
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[0,1,-1,0],
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[0,0, 0,1]])) \
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if hkil is None else \
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(_np.array(hkil),_np.array([[1,0,0,0],
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[0,1,0,0],
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[0,0,0,1]]))
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return _np.einsum('il,...l',basis,axis)
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def Miller_to_Bravais(*,uvw=None,hkl=None):
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"""
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Transform 3 Miller indices to 4 Miller–Bravais indices of crystal direction [uvtw] or plane normal (hkil).
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|
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Parameters
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----------
|
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uvw|hkl : numpy.ndarray of shape (...,3)
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Miller indices of crystallographic direction [uvw] or plane normal (hkl).
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|
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Returns
|
||||
-------
|
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uvtw|hkil : numpy.ndarray of shape (...,4)
|
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Miller–Bravais indices of [uvtw] direction or (hkil) plane normal.
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|
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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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axis,basis = (_np.array(uvw),_np.array([[ 2,-1, 0],
|
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[-1, 2, 0],
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[-1,-1, 0],
|
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[ 0, 0, 3]])/3) \
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if hkl is None else \
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(_np.array(hkl),_np.array([[ 1, 0, 0],
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[ 0, 1, 0],
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[-1,-1, 0],
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[ 0, 0, 1]]))
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return _np.einsum('il,...l',basis,axis)
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kinematics = {
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'cF': {
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'slip' : _np.array([
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|
|
@ -7,8 +7,10 @@ from damask import Orientation
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from damask import Table
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from damask import util
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from damask import grid_filters
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from damask import _lattice as lattice
|
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from damask._orientation import _crystal_families as crystal_families
|
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from damask import lattice
|
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from damask import _orientation
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|
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crystal_families = set(_orientation.lattice_symmetries.values())
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@pytest.fixture
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|
|
@ -358,14 +360,6 @@ class TestOrientation:
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with pytest.raises(KeyError):
|
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Orientation(lattice=None).basis_reciprocal # noqa
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|
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def test_double_Bravais_to_Miller(self):
|
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with pytest.raises(KeyError):
|
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Orientation.Bravais_to_Miller(uvtw=np.ones(4),hkil=np.ones(4)) # noqa
|
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|
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def test_double_Miller_to_Bravais(self):
|
||||
with pytest.raises(KeyError):
|
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Orientation.Miller_to_Bravais(uvw=np.ones(4),hkl=np.ones(4)) # noqa
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|
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def test_double_to_lattice(self):
|
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with pytest.raises(KeyError):
|
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Orientation().to_lattice(direction=np.ones(3),plane=np.ones(3)) # noqa
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|
|
@ -490,26 +484,6 @@ class TestOrientation:
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assert np.allclose(vector,
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L.to_frame(**{keyFrame:L.to_lattice(**{keyLattice:vector})}))
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|
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@pytest.mark.parametrize('vector',np.array([
|
||||
[1,0,0],
|
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[1,1,0],
|
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[1,1,1],
|
||||
[1,0,-2],
|
||||
]))
|
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@pytest.mark.parametrize('kw_Miller,kw_Bravais',[('uvw','uvtw'),('hkl','hkil')])
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def test_Miller_Bravais_Miller(self,vector,kw_Miller,kw_Bravais):
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assert np.all(vector == Orientation.Bravais_to_Miller(**{kw_Bravais:Orientation.Miller_to_Bravais(**{kw_Miller:vector})}))
|
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|
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@pytest.mark.parametrize('vector',np.array([
|
||||
[1,0,-1,2],
|
||||
[1,-1,0,3],
|
||||
[1,1,-2,-3],
|
||||
[0,0,0,1],
|
||||
]))
|
||||
@pytest.mark.parametrize('kw_Miller,kw_Bravais',[('uvw','uvtw'),('hkl','hkil')])
|
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def test_Bravais_Miller_Bravais(self,vector,kw_Miller,kw_Bravais):
|
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assert np.all(vector == Orientation.Miller_to_Bravais(**{kw_Miller:Orientation.Bravais_to_Miller(**{kw_Bravais:vector})}))
|
||||
|
||||
@pytest.mark.parametrize('lattice,a,b,c,alpha,beta,gamma',
|
||||
[
|
||||
('aP',0.5,2.0,3.0,0.8,0.5,1.2),
|
||||
|
|
@ -537,12 +511,12 @@ class TestOrientation:
|
|||
== o.shape + (o.symmetry_operations.shape if with_symmetry else ()) + vector.shape
|
||||
|
||||
@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)
|
||||
for mode in L.kinematics:
|
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reference = ref_path/f'{lattice}_{mode}.txt'
|
||||
P = L.Schmid(mode)
|
||||
if update:
|
||||
table = Table(P.reshape(-1,9),{'Schmid':(3,3,)})
|
||||
table.save(reference)
|
||||
assert np.allclose(P,Table.load(reference).get('Schmid'))
|
||||
reference = ref_path/f'{lattice}_{mode}.txt'
|
||||
P = L.Schmid(mode)
|
||||
if update:
|
||||
table = Table(P.reshape(-1,9),{'Schmid':(3,3,)})
|
||||
table.save(reference)
|
||||
assert np.allclose(P,Table.load(reference).get('Schmid'))
|
||||
|
|
|
|||
|
|
@ -0,0 +1,34 @@
|
|||
import pytest
|
||||
import numpy as np
|
||||
|
||||
from damask import lattice
|
||||
|
||||
class TestLattice:
|
||||
|
||||
def test_double_Bravais_to_Miller(self):
|
||||
with pytest.raises(KeyError):
|
||||
lattice.Bravais_to_Miller(uvtw=np.ones(4),hkil=np.ones(4)) # noqa
|
||||
|
||||
def test_double_Miller_to_Bravais(self):
|
||||
with pytest.raises(KeyError):
|
||||
lattice.Miller_to_Bravais(uvw=np.ones(4),hkl=np.ones(4)) # noqa
|
||||
|
||||
@pytest.mark.parametrize('vector',np.array([
|
||||
[1,0,0],
|
||||
[1,1,0],
|
||||
[1,1,1],
|
||||
[1,0,-2],
|
||||
]))
|
||||
@pytest.mark.parametrize('kw_Miller,kw_Bravais',[('uvw','uvtw'),('hkl','hkil')])
|
||||
def test_Miller_Bravais_Miller(self,vector,kw_Miller,kw_Bravais):
|
||||
assert np.all(vector == lattice.Bravais_to_Miller(**{kw_Bravais:lattice.Miller_to_Bravais(**{kw_Miller:vector})}))
|
||||
|
||||
@pytest.mark.parametrize('vector',np.array([
|
||||
[1,0,-1,2],
|
||||
[1,-1,0,3],
|
||||
[1,1,-2,-3],
|
||||
[0,0,0,1],
|
||||
]))
|
||||
@pytest.mark.parametrize('kw_Miller,kw_Bravais',[('uvw','uvtw'),('hkl','hkil')])
|
||||
def test_Bravais_Miller_Bravais(self,vector,kw_Miller,kw_Bravais):
|
||||
assert np.all(vector == lattice.Miller_to_Bravais(**{kw_Miller:lattice.Bravais_to_Miller(**{kw_Bravais:vector})}))
|
||||
Loading…
Reference in New Issue