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Merge branch 'lattice-points' into 'development' 

lattice points

See merge request damask/DAMASK!441
This commit is contained in:
Franz Roters 2021-10-06 09:06:08 +00:00
parent 0b335ae740 b11a14999b
commit a0d516958d
2 changed files with 47 additions and 7 deletions
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39
python/damask/_crystal.py
View File

@ -98,13 +98,13 @@ class Crystal():
or (self.alpha is None or ('alpha' in self.immutable and self.alpha != self.immutable['alpha'])) \
or (self.beta is None or ('beta' in self.immutable and self.beta != self.immutable['beta'])) \
or (self.gamma is None or ('gamma' in self.immutable and self.gamma != self.immutable['gamma'])):
raise ValueError (f'Incompatible parameters {self.parameters} for crystal family {self.family}')
raise ValueError (f'incompatible parameters {self.parameters} for crystal family {self.family}')
if np.any(np.array([self.alpha,self.beta,self.gamma]) <= 0):
raise ValueError ('Lattice angles must be positive')
raise ValueError ('lattice angles must be positive')
if np.any([np.roll([self.alpha,self.beta,self.gamma],r)[0]
> 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')
>= 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')
else:
self.a = self.b = self.c = None
self.alpha = self.beta = self.gamma = None
@ -285,6 +285,33 @@ class Crystal():
return np.linalg.inv(self.basis_real.T)
@property
def lattice_points(self):
"""Return lattice points."""
_lattice_points = {
'P': [
],
'S': [
[0.5,0.5,0],
],
'I': [
[0.5,0.5,0.5],
],
'F': [
[0.0,0.5,0.5],
[0.5,0.0,0.5],
[0.5,0.5,0.0],
],
'hP': [
[2./3.,1./3.,0.5],
],
}
if self.lattice is None: raise KeyError('no lattice type specified')
return np.array([[0,0,0]]
+ _lattice_points.get(self.lattice if self.lattice == 'hP' else \
self.lattice[-1],None),dtype=float)
def to_lattice(self,*,direction=None,plane=None):
"""
Calculate lattice vector corresponding to crystal frame direction or plane normal.
@ -302,7 +329,7 @@ class Crystal():
"""
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)
@ -325,7 +352,7 @@ class Crystal():
"""
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)

13
python/tests/test_Crystal.py
View File

@ -66,3 +66,16 @@ class TestCrystal:
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)