58 lines
2.6 KiB
Python
58 lines
2.6 KiB
Python
|
import pytest
|
||
|
|
import numpy as np
|
||
|
|
|
||
|
|
from damask import Crystal
|
||
|
|
|
||
|
|
class TestCrystal:
|
||
|
|
|
||
|
|
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))
|
||
|
|
|
||
|
|
|
||
|
|
@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})}))
|