Merge branch 'rotation-couple-kinematics' into 'development'

avoid static methods

See merge request damask/DAMASK!393
This commit is contained in:
Philip Eisenlohr 2021-05-31 15:55:36 +00:00
commit 02256be8dc
5 changed files with 136 additions and 136 deletions

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@ -14,6 +14,7 @@ from . import tensor # noqa
from . import mechanics # noqa
from . import solver # noqa
from . import grid_filters # noqa
from . import lattice # noqa
#Modules that contain only one class (of the same name), are prefixed by a '_'.
#For example, '_colormap' containsa class called 'Colormap' which is imported as 'damask.Colormap'.
from ._rotation import Rotation # noqa

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@ -5,16 +5,10 @@ import numpy as np
from . import Rotation
from . import util
from . import tensor
from . import _lattice
from . import lattice as lattice_
_crystal_families = ['triclinic',
'monoclinic',
'orthorhombic',
'tetragonal',
'hexagonal',
'cubic']
_lattice_symmetries = {
lattice_symmetries = {
'aP': 'triclinic',
'mP': 'monoclinic',
@ -134,10 +128,8 @@ class Orientation(Rotation):
"""
Rotation.__init__(self) if rotation is None else Rotation.__init__(self,rotation=rotation)
self.kinematics = None
if lattice in _lattice_symmetries:
self.family = _lattice_symmetries[lattice]
if lattice in lattice_symmetries:
self.family = lattice_symmetries[lattice]
self.lattice = lattice
self.a = 1 if a is None else a
@ -177,15 +169,7 @@ class Orientation(Rotation):
> 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')
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':self.Bravais_to_Miller(uvtw=master[m][:,0:4]),
'plane': self.Bravais_to_Miller(hkil=master[m][:,4:8])}
elif lattice in _crystal_families:
elif lattice in set(lattice_symmetries.values()):
self.family = lattice
self.lattice = None
@ -315,7 +299,7 @@ class Orientation(Rotation):
if isinstance(other,Orientation) or isinstance(other,Rotation):
return self.copy(rotation=Rotation.__mul__(self,Rotation(other.quaternion)))
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
@ -520,7 +504,7 @@ class Orientation(Rotation):
[ 1.0,0.0,0.0,0.0 ],
]
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)
@ -669,12 +653,12 @@ class Orientation(Rotation):
https://doi.org/10.1016/j.actamat.2004.11.021
"""
if model not in _lattice.relations:
raise KeyError(f'Orientation relationship "{model}" is unknown')
r = _lattice.relations[model]
if model not in lattice_.relations:
raise KeyError(f'unknown orientation relationship "{model}"')
r = lattice_.relations[model]
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
ol = (set(r)-{sl}).pop()
@ -682,10 +666,10 @@ class Orientation(Rotation):
o = r[ol]
p_,_p = np.zeros(m.shape[:-1]+(3,)),np.zeros(o.shape[:-1]+(3,))
p_[...,0,:] = m[...,0,:] if m.shape[-1] == 3 else self.Bravais_to_Miller(uvtw=m[...,0,0:4])
p_[...,1,:] = m[...,1,:] if m.shape[-1] == 3 else self.Bravais_to_Miller(hkil=m[...,1,0:4])
_p[...,0,:] = o[...,0,:] if o.shape[-1] == 3 else self.Bravais_to_Miller(uvtw=o[...,0,0:4])
_p[...,1,:] = o[...,1,:] if o.shape[-1] == 3 else self.Bravais_to_Miller(hkil=o[...,1,0:4])
p_[...,0,:] = m[...,0,:] if m.shape[-1] == 3 else lattice_.Bravais_to_Miller(uvtw=m[...,0,0:4])
p_[...,1,:] = m[...,1,:] if m.shape[-1] == 3 else lattice_.Bravais_to_Miller(hkil=m[...,1,0:4])
_p[...,0,:] = o[...,0,:] if o.shape[-1] == 3 else lattice_.Bravais_to_Miller(uvtw=o[...,0,0:4])
_p[...,1,:] = o[...,1,:] if o.shape[-1] == 3 else lattice_.Bravais_to_Miller(hkil=o[...,1,0:4])
return (Rotation.from_parallel(p_,_p),ol) \
if return_lattice else \
@ -785,7 +769,7 @@ class Orientation(Rotation):
"""
if None in self.parameters:
raise KeyError('Missing crystal lattice parameters')
raise KeyError('missing crystal lattice parameters')
return np.array([
[1,0,0],
[np.cos(self.gamma),np.sin(self.gamma),0],
@ -841,7 +825,7 @@ class Orientation(Rotation):
"""
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':
basis = {'improper':np.array([ [-1. , 0. , 1. ],
@ -944,7 +928,7 @@ class Orientation(Rotation):
"""
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 \
self @ np.broadcast_to(vector,self.shape+(3,))
@ -1164,64 +1148,6 @@ class Orientation(Rotation):
)
@classmethod
def Bravais_to_Miller(cls,*,uvtw=None,hkil=None):
"""
Transform 4 MillerBravais indices to 3 Miller indices of crystal direction [uvw] or plane normal (hkl).
Parameters
----------
uvtw|hkil : numpy.ndarray of shape (...,4)
MillerBravais indices of crystallographic direction [uvtw] or plane normal (hkil).
Returns
-------
uvw|hkl : numpy.ndarray of shape (...,3)
Miller indices of [uvw] direction or (hkl) plane normal.
"""
if (uvtw is not None) ^ (hkil is None):
raise KeyError('Specify either "uvtw" or "hkil"')
axis,basis = (np.array(uvtw),np.array([[1,0,-1,0],
[0,1,-1,0],
[0,0, 0,1]])) \
if hkil is None else \
(np.array(hkil),np.array([[1,0,0,0],
[0,1,0,0],
[0,0,0,1]]))
return np.einsum('il,...l',basis,axis)
@classmethod
def Miller_to_Bravais(cls,*,uvw=None,hkl=None):
"""
Transform 3 Miller indices to 4 MillerBravais indices of crystal direction [uvtw] or plane normal (hkil).
Parameters
----------
uvw|hkl : numpy.ndarray of shape (...,3)
Miller indices of crystallographic direction [uvw] or plane normal (hkl).
Returns
-------
uvtw|hkil : numpy.ndarray of shape (...,4)
MillerBravais indices of [uvtw] direction or (hkil) plane normal.
"""
if (uvw is not None) ^ (hkl is None):
raise KeyError('Specify either "uvw" or "hkl"')
axis,basis = (np.array(uvw),np.array([[ 2,-1, 0],
[-1, 2, 0],
[-1,-1, 0],
[ 0, 0, 3]])/3) \
if hkl is None else \
(np.array(hkl),np.array([[ 1, 0, 0],
[ 0, 1, 0],
[-1,-1, 0],
[ 0, 0, 1]]))
return np.einsum('il,...l',basis,axis)
def to_lattice(self,*,direction=None,plane=None):
"""
Calculate lattice vector corresponding to crystal frame direction or plane normal.
@ -1239,7 +1165,7 @@ class Orientation(Rotation):
"""
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) \
if plane is None else \
(np.array(plane),self.basis_real.T)
@ -1264,7 +1190,7 @@ class Orientation(Rotation):
"""
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) \
if hkl is None else \
(np.array(hkl),self.basis_reciprocal)
@ -1302,8 +1228,8 @@ class Orientation(Rotation):
Parameters
----------
mode : str
Type of kinematics, i.e. 'slip' or 'twin'.
mode : {'slip', 'twin'}
Type of kinematics.
Returns
-------
@ -1324,8 +1250,16 @@ class Orientation(Rotation):
[ 0.000, 0.000, 0.000]])
"""
d = self.to_frame(uvw=self.kinematics[mode]['direction'],with_symmetry=False)
p = self.to_frame(hkl=self.kinematics[mode]['plane'] ,with_symmetry=False)
try:
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.linalg.norm(p,axis=-1,keepdims=True))

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@ -1,5 +1,62 @@
import numpy as _np
def Bravais_to_Miller(*,uvtw=None,hkil=None):
"""
Transform 4 MillerBravais indices to 3 Miller indices of crystal direction [uvw] or plane normal (hkl).
Parameters
----------
uvtw|hkil : numpy.ndarray of shape (...,4)
MillerBravais indices of crystallographic direction [uvtw] or plane normal (hkil).
Returns
-------
uvw|hkl : numpy.ndarray of shape (...,3)
Miller indices of [uvw] direction or (hkl) plane normal.
"""
if (uvtw is not None) ^ (hkil is None):
raise KeyError('Specify either "uvtw" or "hkil"')
axis,basis = (_np.array(uvtw),_np.array([[1,0,-1,0],
[0,1,-1,0],
[0,0, 0,1]])) \
if hkil is None else \
(_np.array(hkil),_np.array([[1,0,0,0],
[0,1,0,0],
[0,0,0,1]]))
return _np.einsum('il,...l',basis,axis)
def Miller_to_Bravais(*,uvw=None,hkl=None):
"""
Transform 3 Miller indices to 4 MillerBravais indices of crystal direction [uvtw] or plane normal (hkil).
Parameters
----------
uvw|hkl : numpy.ndarray of shape (...,3)
Miller indices of crystallographic direction [uvw] or plane normal (hkl).
Returns
-------
uvtw|hkil : numpy.ndarray of shape (...,4)
MillerBravais indices of [uvtw] direction or (hkil) plane normal.
"""
if (uvw is not None) ^ (hkl is None):
raise KeyError('Specify either "uvw" or "hkl"')
axis,basis = (_np.array(uvw),_np.array([[ 2,-1, 0],
[-1, 2, 0],
[-1,-1, 0],
[ 0, 0, 3]])/3) \
if hkl is None else \
(_np.array(hkl),_np.array([[ 1, 0, 0],
[ 0, 1, 0],
[-1,-1, 0],
[ 0, 0, 1]]))
return _np.einsum('il,...l',basis,axis)
kinematics = {
'cF': {
'slip' : _np.array([

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@ -7,8 +7,10 @@ from damask import Orientation
from damask import Table
from damask import util
from damask import grid_filters
from damask import _lattice as lattice
from damask._orientation import _crystal_families as crystal_families
from damask import lattice
from damask import _orientation
crystal_families = set(_orientation.lattice_symmetries.values())
@pytest.fixture
@ -358,14 +360,6 @@ class TestOrientation:
with pytest.raises(KeyError):
Orientation(lattice=None).basis_reciprocal # noqa
def test_double_Bravais_to_Miller(self):
with pytest.raises(KeyError):
Orientation.Bravais_to_Miller(uvtw=np.ones(4),hkil=np.ones(4)) # noqa
def test_double_Miller_to_Bravais(self):
with pytest.raises(KeyError):
Orientation.Miller_to_Bravais(uvw=np.ones(4),hkl=np.ones(4)) # noqa
def test_double_to_lattice(self):
with pytest.raises(KeyError):
Orientation().to_lattice(direction=np.ones(3),plane=np.ones(3)) # noqa
@ -490,26 +484,6 @@ class TestOrientation:
assert np.allclose(vector,
L.to_frame(**{keyFrame:L.to_lattice(**{keyLattice:vector})}))
@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 == Orientation.Bravais_to_Miller(**{kw_Bravais:Orientation.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 == 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),
@ -537,9 +511,9 @@ 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:
reference = ref_path/f'{lattice}_{mode}.txt'
P = L.Schmid(mode)
if update:

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@ -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})}))