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simplified lattice point data; added test

This commit is contained in:
Philip Eisenlohr 2021-09-30 11:01:42 -04:00
parent d293fb8af9
commit b11a14999b
2 changed files with 17 additions and 8 deletions
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8
python/damask/_crystal.py
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@ -290,30 +290,26 @@ class Crystal():
"""Return lattice points.""" """Return lattice points."""
_lattice_points = { _lattice_points = {
'P': [ 'P': [
[0,0,0],
], ],
'S': [ 'S': [
[0,0,0],
[0.5,0.5,0], [0.5,0.5,0],
], ],
'I': [ 'I': [
[0,0,0],
[0.5,0.5,0.5], [0.5,0.5,0.5],
], ],
'F': [ 'F': [
[0,0,0],
[0.0,0.5,0.5], [0.0,0.5,0.5],
[0.5,0.0,0.5], [0.5,0.0,0.5],
[0.5,0.5,0.0], [0.5,0.5,0.0],
], ],
'hP': [ 'hP': [
[0,0,0],
[2./3.,1./3.,0.5], [2./3.,1./3.,0.5],
], ],
} }
if self.lattice is None: raise KeyError('no lattice type specified') if self.lattice is None: raise KeyError('no lattice type specified')
return np.array(_lattice_points.get(self.lattice if self.lattice == 'hP' else \ return np.array([[0,0,0]]
+ _lattice_points.get(self.lattice if self.lattice == 'hP' else \
self.lattice[-1],None),dtype=float) self.lattice[-1],None),dtype=float)
def to_lattice(self,*,direction=None,plane=None): def to_lattice(self,*,direction=None,plane=None):

13
python/tests/test_Crystal.py
View File

@ -66,3 +66,16 @@ class TestCrystal:
assert np.allclose(vector, assert np.allclose(vector,
c.to_frame(**{keyFrame:c.to_lattice(**{keyLattice: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)