object oriented approach
Orientation (of special lattice) should not have generic attributes Also, import at the beginning of the file
This commit is contained in:
Martin Diehl
parent
59961a71ac
commit
b1ad8197f2
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@ -14,7 +14,6 @@ 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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@ -5,6 +5,35 @@ 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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_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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'aP': 'triclinic',
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'mP': 'monoclinic',
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'mS': 'monoclinic',
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'oP': 'orthorhombic',
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'oS': 'orthorhombic',
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'oI': 'orthorhombic',
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'oF': 'orthorhombic',
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'tP': 'tetragonal',
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'tI': 'tetragonal',
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'hP': 'hexagonal',
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'cP': 'cubic',
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'cI': 'cubic',
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'cF': 'cubic',
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}
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_parameter_doc = \
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"""lattice : str
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@ -33,7 +62,7 @@ class Orientation(Rotation):
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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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The crystal family is one of Orientation.crystal_families:
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The crystal family is one of:
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- triclinic
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- monoclinic
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@ -45,7 +74,7 @@ class Orientation(Rotation):
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and enables symmetry-related operations such as
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"equivalent", "reduced", "disorientation", "IPF_color", or "to_SST".
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The Bravais lattice is one of Orientation.lattice_symmetries:
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The Bravais lattice is given in the Pearson notation:
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- triclinic
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- aP : primitive
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@ -85,35 +114,6 @@ class Orientation(Rotation):
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"""
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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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'aP': 'triclinic',
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'mP': 'monoclinic',
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'mS': 'monoclinic',
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'oP': 'orthorhombic',
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'oS': 'orthorhombic',
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'oI': 'orthorhombic',
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'oF': 'orthorhombic',
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'tP': 'tetragonal',
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'tI': 'tetragonal',
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'hP': 'hexagonal',
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'cP': 'cubic',
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'cI': 'cubic',
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'cF': 'cubic',
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}
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@util.extend_docstring(_parameter_doc)
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def __init__(self,
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rotation = None,
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@ -132,12 +132,10 @@ class Orientation(Rotation):
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Defaults to no rotation.
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"""
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from damask.lattice import kinematics
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Rotation.__init__(self) if rotation is None else Rotation.__init__(self,rotation=rotation)
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if ( lattice not in self.lattice_symmetries
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and lattice not in self.crystal_families):
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if ( lattice not in _lattice_symmetries
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and lattice not in _crystal_families):
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raise KeyError(f'Lattice "{lattice}" is unknown')
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self.family = None
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@ -150,8 +148,8 @@ class Orientation(Rotation):
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self.gamma = None
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self.kinematics = None
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if lattice in self.lattice_symmetries:
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self.family = self.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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self.b = b
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@ -190,15 +188,15 @@ 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 kinematics:
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master = kinematics[self.lattice]
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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 self.crystal_families:
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elif lattice in _crystal_families:
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self.family = lattice
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@ -676,11 +674,9 @@ 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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from damask.lattice import relations
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if model not in relations:
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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 = relations[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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@ -12,7 +12,7 @@ setuptools.setup(
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author='The DAMASK team',
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author_email='damask@mpie.de',
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description='DAMASK library',
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long_description='Python library for pre and post processing of DAMASK simulations',
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long_description='Python library for managing DAMASK simulations',
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url='https://damask.mpie.de',
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packages=setuptools.find_packages(),
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include_package_data=True,
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@ -5,9 +5,10 @@ from itertools import permutations
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from damask import Rotation
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from damask import Orientation
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from damask import Table
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from damask import lattice
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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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@pytest.fixture
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@ -22,7 +23,7 @@ def set_of_rodrigues(set_of_quaternions):
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class TestOrientation:
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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@pytest.mark.parametrize('shape',[None,5,(4,6)])
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def test_equal(self,lattice,shape):
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R = Rotation.from_random(shape)
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@ -30,14 +31,14 @@ class TestOrientation:
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(Orientation(R,lattice) == Orientation(R,lattice)).all()
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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@pytest.mark.parametrize('shape',[None,5,(4,6)])
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def test_unequal(self,lattice,shape):
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R = Rotation.from_random(shape)
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assert not ( Orientation(R,lattice) != Orientation(R,lattice) if shape is None else \
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(Orientation(R,lattice) != Orientation(R,lattice)).any())
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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@pytest.mark.parametrize('shape',[None,5,(4,6)])
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def test_close(self,lattice,shape):
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R = Orientation.from_random(lattice=lattice,shape=shape)
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@ -182,14 +183,14 @@ class TestOrientation:
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with pytest.raises(ValueError):
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Orientation(lattice='aP',a=1,b=2,c=3,alpha=45,beta=45,gamma=90.0001,degrees=True) # noqa
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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@pytest.mark.parametrize('angle',[10,20,30,40])
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def test_average(self,angle,lattice):
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o = Orientation.from_axis_angle(lattice=lattice,axis_angle=[[0,0,1,10],[0,0,1,angle]],degrees=True)
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avg_angle = o.average().as_axis_angle(degrees=True,pair=True)[1]
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assert np.isclose(avg_angle,10+(angle-10)/2.)
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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def test_reduced_equivalent(self,lattice):
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i = Orientation(lattice=lattice)
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o = Orientation.from_random(lattice=lattice)
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@ -197,7 +198,7 @@ class TestOrientation:
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FZ = np.argmin(abs(eq.misorientation(i.broadcast_to(len(eq))).as_axis_angle(pair=True)[1]))
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assert o.reduced == eq[FZ]
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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@pytest.mark.parametrize('N',[1,8,32])
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def test_disorientation(self,lattice,N):
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o = Orientation.from_random(lattice=lattice,shape=N)
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@ -215,7 +216,7 @@ class TestOrientation:
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.misorientation(p[n].equivalent[ops[n][1]])
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.as_quaternion())
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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@pytest.mark.parametrize('a,b',[
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((2,3,2),(2,3,2)),
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((2,2),(4,4)),
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@ -230,20 +231,20 @@ class TestOrientation:
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assert o[tuple(loc[:len(o.shape)])].disorientation(p[tuple(loc[-len(p.shape):])]) \
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.isclose(o.disorientation(p)[tuple(loc)])
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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def test_disorientation360(self,lattice):
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o_1 = Orientation(Rotation(),lattice)
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o_2 = Orientation.from_Euler_angles(lattice=lattice,phi=[360,0,0],degrees=True)
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assert np.allclose((o_1.disorientation(o_2)).as_matrix(),np.eye(3))
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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@pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)])
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def test_reduced_vectorization(self,lattice,shape):
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o = Orientation.from_random(lattice=lattice,shape=shape)
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for r, theO in zip(o.reduced.flatten(),o.flatten()):
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assert r == theO.reduced
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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def test_reduced_corner_cases(self,lattice):
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# test whether there is always a sym-eq rotation that falls into the FZ
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N = np.random.randint(10,40)
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@ -253,7 +254,7 @@ class TestOrientation:
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assert evenly_distributed.shape == evenly_distributed.reduced.shape
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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@pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)])
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@pytest.mark.parametrize('vector',np.array([[1,0,0],[1,2,3],[-1,1,-1]]))
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@pytest.mark.parametrize('proper',[True,False])
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@ -262,7 +263,7 @@ class TestOrientation:
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for r, theO in zip(o.to_SST(vector=vector,proper=proper).reshape((-1,3)),o.flatten()):
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assert np.allclose(r,theO.to_SST(vector=vector,proper=proper))
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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@pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)])
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@pytest.mark.parametrize('vector',np.array([[1,0,0],[1,2,3],[-1,1,-1]]))
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@pytest.mark.parametrize('proper',[True,False])
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@ -272,7 +273,7 @@ class TestOrientation:
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for r, theO in zip(o.IPF_color(vector,in_SST=in_SST,proper=proper).reshape((-1,3)),o.flatten()):
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assert np.allclose(r,theO.IPF_color(vector,in_SST=in_SST,proper=proper))
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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@pytest.mark.parametrize('a,b',[
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((2,3,2),(2,3,2)),
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((2,2),(4,4)),
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@ -300,7 +301,7 @@ class TestOrientation:
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assert np.allclose(np.array(color['RGB']),
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cube.IPF_color(vector=np.array(direction),proper=proper))
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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@pytest.mark.parametrize('proper',[True,False])
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def test_IPF_equivalent(self,set_of_quaternions,lattice,proper):
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direction = np.random.random(3)*2.0-1.0
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@ -308,13 +309,13 @@ class TestOrientation:
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color = o.IPF_color(vector=direction,proper=proper)
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assert np.allclose(np.broadcast_to(color[0,...],color.shape),color)
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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def test_in_FZ_vectorization(self,set_of_rodrigues,lattice):
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result = Orientation.from_Rodrigues_vector(rho=set_of_rodrigues.reshape((-1,4,4)),lattice=lattice).in_FZ.reshape(-1)
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for r,rho in zip(result,set_of_rodrigues[:len(result)]):
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assert r == Orientation.from_Rodrigues_vector(rho=rho,lattice=lattice).in_FZ
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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def test_in_disorientation_FZ_vectorization(self,set_of_rodrigues,lattice):
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result = Orientation.from_Rodrigues_vector(rho=set_of_rodrigues.reshape((-1,4,4)),
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lattice=lattice).in_disorientation_FZ.reshape(-1)
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@ -322,7 +323,7 @@ class TestOrientation:
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assert r == Orientation.from_Rodrigues_vector(rho=rho,lattice=lattice).in_disorientation_FZ
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@pytest.mark.parametrize('proper',[True,False])
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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def test_in_SST_vectorization(self,lattice,proper):
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vecs = np.random.rand(20,4,3)
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result = Orientation(lattice=lattice).in_SST(vecs,proper).flatten()
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@ -393,7 +394,7 @@ class TestOrientation:
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a=a,b=b,c=c,
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alpha=alpha,beta=beta,gamma=gamma).related(relation) # noqa
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@pytest.mark.parametrize('lattice',Orientation.crystal_families)
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@pytest.mark.parametrize('lattice',crystal_families)
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@pytest.mark.parametrize('proper',[True,False])
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def test_in_SST(self,lattice,proper):
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assert Orientation(lattice=lattice).in_SST(np.zeros(3),proper)
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