def test_to_frame_to_lattice(self, lattice, a, b, c, alpha, beta, gamma,
vector, keyFrame, keyLattice):
c = Crystal(lattice=lattice,
a=a,
b=b,
c=c,
alpha=alpha,
beta=beta,
gamma=gamma)
assert np.allclose(
vector,
c.to_frame(**{keyFrame: c.to_lattice(**{keyLattice: vector})}))
def test_lattice_points(self, lattice, a, b, c, alpha, beta, gamma,
points):
c = Crystal(lattice=lattice,
a=a,
b=b,
c=c,
alpha=alpha,
beta=beta,
gamma=gamma)
assert np.allclose(points, c.lattice_points)
def test_bases_contraction(self, lattice, a, b, c, alpha, beta, gamma):
c = Crystal(lattice=lattice,
a=a,
b=b,
c=c,
alpha=alpha,
beta=beta,
gamma=gamma)
assert np.allclose(
np.eye(3), np.einsum('ik,jk', c.basis_real, c.basis_reciprocal))
def test_double_to_lattice(self):
c = Crystal(lattice='cF')
with pytest.raises(KeyError):
c.to_lattice(direction=np.ones(3), plane=np.ones(3))
def test_double_to_frame(self):
c = Crystal(lattice='cF')
with pytest.raises(KeyError):
c.to_frame(uvw=np.ones(3), hkl=np.ones(3))
class TestCrystal:
@pytest.mark.parametrize('lattice,family', [('aP', 'cubic'),
('xI', 'cubic')])
def test_invalid_init(self, lattice, family):
with pytest.raises(KeyError):
Crystal(family=family, lattice=lattice)
def test_eq(self):
family = np.random.choice(
list(damask._crystal.lattice_symmetries.values()))
assert Crystal(family=family) == Crystal(family=family)
def test_double_to_lattice(self):
c = Crystal(lattice='cF')
with pytest.raises(KeyError):
c.to_lattice(direction=np.ones(3), plane=np.ones(3))
def test_double_to_frame(self):
c = Crystal(lattice='cF')
with pytest.raises(KeyError):
c.to_frame(uvw=np.ones(3), hkl=np.ones(3))
@pytest.mark.parametrize('lattice,a,b,c,alpha,beta,gamma', [
('aP', 0.5, 2.0, 3.0, 0.8, 0.5, 1.2),
('mP', 1.0, 2.0, 3.0, np.pi / 2, 0.5, np.pi / 2),
('oI', 0.5, 1.5, 3.0, np.pi / 2, np.pi / 2, np.pi / 2),
('tP', 0.5, 0.5, 3.0, np.pi / 2, np.pi / 2, np.pi / 2),
('hP', 1.0, None, 1.6, np.pi / 2, np.pi / 2, 2 * np.pi / 3),
('cF', 1.0, 1.0, None, np.pi / 2, np.pi / 2, np.pi / 2),
])
def test_bases_contraction(self, lattice, a, b, c, alpha, beta, gamma):
c = Crystal(lattice=lattice,
a=a,
b=b,
c=c,
alpha=alpha,
beta=beta,
gamma=gamma)
assert np.allclose(
np.eye(3), np.einsum('ik,jk', c.basis_real, c.basis_reciprocal))
def test_basis_invalid(self):
with pytest.raises(KeyError):
Crystal(family='cubic').basis_real
@pytest.mark.parametrize('keyFrame,keyLattice', [
('uvw', 'direction'),
('hkl', 'plane'),
])
@pytest.mark.parametrize('vector',
np.array([
[1., 1., 1.],
[-2., 3., 0.5],
[0., 0., 1.],
[1., 1., 1.],
[2., 2., 2.],
[0., 1., 1.],
]))
@pytest.mark.parametrize('lattice,a,b,c,alpha,beta,gamma', [
('aP', 0.5, 2.0, 3.0, 0.8, 0.5, 1.2),
('mP', 1.0, 2.0, 3.0, np.pi / 2, 0.5, np.pi / 2),
('oI', 0.5, 1.5, 3.0, np.pi / 2, np.pi / 2, np.pi / 2),
('tP', 0.5, 0.5, 3.0, np.pi / 2, np.pi / 2, np.pi / 2),
('hP', 1.0, 1.0, 1.6, np.pi / 2, np.pi / 2, 2 * np.pi / 3),
('cF', 1.0, 1.0, 1.0, np.pi / 2, np.pi / 2, np.pi / 2),
])
def test_to_frame_to_lattice(self, lattice, a, b, c, alpha, beta, gamma,
vector, keyFrame, keyLattice):
c = Crystal(lattice=lattice,
a=a,
b=b,
c=c,
alpha=alpha,
beta=beta,
gamma=gamma)
assert np.allclose(
vector,
c.to_frame(**{keyFrame: c.to_lattice(**{keyLattice: vector})}))
@pytest.mark.parametrize('lattice,a,b,c,alpha,beta,gamma,points', [
('aP', 0.5, 2.0, 3.0, 0.8, 0.5, 1.2, [[0, 0, 0]]),
('mS', 1.0, 2.0, 3.0, np.pi / 2, 0.5, np.pi / 2, [[0, 0, 0],
[0.5, 0.5, 0.0]]),
('oI', 0.5, 1.5, 3.0, np.pi / 2, np.pi / 2, np.pi / 2,
[[0, 0, 0], [0.5, 0.5, 0.5]]),
('hP', 1.0, 1.0, 1.6, np.pi / 2, np.pi / 2, 2 * np.pi / 3,
[[0, 0, 0], [2. / 3., 1. / 3., 0.5]]),
('cF', 1.0, 1.0, 1.0, np.pi / 2, np.pi / 2, np.pi / 2,
[[0, 0, 0], [0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]),
])
def test_lattice_points(self, lattice, a, b, c, alpha, beta, gamma,
points):
c = Crystal(lattice=lattice,
a=a,
b=b,
c=c,
alpha=alpha,
beta=beta,
gamma=gamma)
assert np.allclose(points, c.lattice_points)
@pytest.mark.parametrize('crystal,length', [
(Crystal(lattice='cF'), [12, 6]),
(Crystal(lattice='cI'), [12, 12, 24]),
(Crystal(lattice='hP'), [3, 3, 6, 12, 6]),
(Crystal(lattice='tI', c=1.2), [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8])
])
def test_N_slip(self, crystal, length):
assert [len(s)
for s in crystal.kinematics('slip')['direction']] == length
assert [len(s) for s in crystal.kinematics('slip')['plane']] == length
@pytest.mark.parametrize('crystal,length', [
(Crystal(lattice='cF'), [12]),
(Crystal(lattice='cI'), [12]),
(Crystal(lattice='hP'), [6, 6, 6, 6]),
])
def test_N_twin(self, crystal, length):
assert [len(s)
for s in crystal.kinematics('twin')['direction']] == length
assert [len(s) for s in crystal.kinematics('twin')['plane']] == length
def test_basis_invalid(self):
with pytest.raises(KeyError):
Crystal(family='cubic').basis_real
def test_eq(self):
family = np.random.choice(
list(damask._crystal.lattice_symmetries.values()))
assert Crystal(family=family) == Crystal(family=family)
def test_invalid_init(self, lattice, family):
with pytest.raises(KeyError):
Crystal(family=family, lattice=lattice)