223031012
/
DAMASK_EICMD
mirror of https://github.com/achalhp/DAMASK_EICMD.git
1
0
Fork 0
Code Issues Projects Releases Wiki Activity

WIP: more reasonable naming

This commit is contained in:
Martin Diehl 2020-06-30 12:55:08 +02:00
parent b8b34080fe
commit ce7018164f
2 changed files with 49 additions and 48 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

75
python/damask/_lattice.py
View File

@ -5,7 +5,7 @@ from . import Rotation
class Symmetry: class Symmetry:
""" """
Symmetry operations for lattice systems. Symmetry-related operations for crystal systems.
References References
---------- ----------
@ -13,34 +13,35 @@ class Symmetry:
""" """
lattices = [None,'orthorhombic','tetragonal','hexagonal','cubic'] crystal_systems = [None,'orthorhombic','tetragonal','hexagonal','cubic']
def __init__(self, symmetry = None): def __init__(self, system = None):
""" """
Symmetry Definition. Symmetry Definition.
Parameters Parameters
---------- ----------
symmetry : str, optional system : {None,'orthorhombic','tetragonal','hexagonal','cubic'}, optional
label of the crystal system Name of the crystal system. Defaults to 'None'.
""" """
if symmetry is not None and symmetry.lower() not in Symmetry.lattices: if system is not None and system.lower() not in self.crystal_systems:
raise KeyError('Symmetry/crystal system "{}" is unknown'.format(symmetry)) raise KeyError(f'Crystal system "{system}" is unknown')
self.lattice = symmetry.lower() if isinstance(symmetry,str) else symmetry self.system = system.lower() if isinstance(system,str) else system
self.lattice = self.system # for compatibility
def __copy__(self): def __copy__(self):
"""Copy.""" """Copy."""
return self.__class__(self.lattice) return self.__class__(self.system)
copy = __copy__ copy = __copy__
def __repr__(self): def __repr__(self):
"""Readable string.""" """Readable string."""
return '{}'.format(self.lattice) return '{}'.format(self.system)
def __eq__(self, other): def __eq__(self, other):
@ -53,7 +54,7 @@ class Symmetry:
Symmetry to check for equality. Symmetry to check for equality.
""" """
return self.lattice == other.lattice return self.system == other.system
def __neq__(self, other): def __neq__(self, other):
""" """
@ -77,13 +78,13 @@ class Symmetry:
Symmetry to check for for order. Symmetry to check for for order.
""" """
myOrder = Symmetry.lattices.index(self.lattice) myOrder = self.crystal_systems.index(self.system)
otherOrder = Symmetry.lattices.index(other.lattice) otherOrder = self.crystal_systems.index(other.system)
return (myOrder > otherOrder) - (myOrder < otherOrder) return (myOrder > otherOrder) - (myOrder < otherOrder)
def symmetryOperations(self,members=[]): def symmetryOperations(self,members=[]):
"""List (or single element) of symmetry operations as rotations.""" """List (or single element) of symmetry operations as rotations."""
if self.lattice == 'cubic': if self.system == 'cubic':
symQuats = [ symQuats = [
[ 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 0.0, 0.0, 0.0 ],
[ 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 1.0, 0.0, 0.0 ],
@ -110,7 +111,7 @@ class Symmetry:
[-0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0, 0.0 ], [-0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0, 0.0 ],
[-0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0, 0.0 ], [-0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0, 0.0 ],
] ]
elif self.lattice == 'hexagonal': elif self.system == 'hexagonal':
symQuats = [ symQuats = [
[ 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 0.0, 0.0, 0.0 ],
[-0.5*np.sqrt(3), 0.0, 0.0, -0.5 ], [-0.5*np.sqrt(3), 0.0, 0.0, -0.5 ],
@ -125,7 +126,7 @@ class Symmetry:
[ 0.0, -0.5, -0.5*np.sqrt(3), 0.0 ], [ 0.0, -0.5, -0.5*np.sqrt(3), 0.0 ],
[ 0.0, 0.5*np.sqrt(3), 0.5, 0.0 ], [ 0.0, 0.5*np.sqrt(3), 0.5, 0.0 ],
] ]
elif self.lattice == 'tetragonal': elif self.system == 'tetragonal':
symQuats = [ symQuats = [
[ 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 0.0, 0.0, 0.0 ],
[ 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 1.0, 0.0, 0.0 ],
@ -136,7 +137,7 @@ class Symmetry:
[ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ], [ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
[-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ], [-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
] ]
elif self.lattice == 'orthorhombic': elif self.system == 'orthorhombic':
symQuats = [ symQuats = [
[ 1.0,0.0,0.0,0.0 ], [ 1.0,0.0,0.0,0.0 ],
[ 0.0,1.0,0.0,0.0 ], [ 0.0,1.0,0.0,0.0 ],
@ -160,7 +161,7 @@ class Symmetry:
@property @property
def symmetry_operations(self): def symmetry_operations(self):
"""Symmetry operations as Rotations.""" """Symmetry operations as Rotations."""
if self.lattice == 'cubic': if self.system == 'cubic':
symQuats = [ symQuats = [
[ 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 0.0, 0.0, 0.0 ],
[ 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 1.0, 0.0, 0.0 ],
@ -187,7 +188,7 @@ class Symmetry:
[-0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0, 0.0 ], [-0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0, 0.0 ],
[-0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0, 0.0 ], [-0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0, 0.0 ],
] ]
elif self.lattice == 'hexagonal': elif self.system == 'hexagonal':
symQuats = [ symQuats = [
[ 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 0.0, 0.0, 0.0 ],
[-0.5*np.sqrt(3), 0.0, 0.0, -0.5 ], [-0.5*np.sqrt(3), 0.0, 0.0, -0.5 ],
@ -202,7 +203,7 @@ class Symmetry:
[ 0.0, -0.5, -0.5*np.sqrt(3), 0.0 ], [ 0.0, -0.5, -0.5*np.sqrt(3), 0.0 ],
[ 0.0, 0.5*np.sqrt(3), 0.5, 0.0 ], [ 0.0, 0.5*np.sqrt(3), 0.5, 0.0 ],
] ]
elif self.lattice == 'tetragonal': elif self.system == 'tetragonal':
symQuats = [ symQuats = [
[ 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 0.0, 0.0, 0.0 ],
[ 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 1.0, 0.0, 0.0 ],
@ -213,7 +214,7 @@ class Symmetry:
[ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ], [ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
[-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ], [-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
] ]
elif self.lattice == 'orthorhombic': elif self.system == 'orthorhombic':
symQuats = [ symQuats = [
[ 1.0,0.0,0.0,0.0 ], [ 1.0,0.0,0.0,0.0 ],
[ 0.0,1.0,0.0,0.0 ], [ 0.0,1.0,0.0,0.0 ],
@ -240,21 +241,21 @@ class Symmetry:
Rabs = abs(rodrigues) Rabs = abs(rodrigues)
if self.lattice == 'cubic': if self.system == 'cubic':
return np.sqrt(2.0)-1.0 >= Rabs[0] \ return np.sqrt(2.0)-1.0 >= Rabs[0] \
and np.sqrt(2.0)-1.0 >= Rabs[1] \ and np.sqrt(2.0)-1.0 >= Rabs[1] \
and np.sqrt(2.0)-1.0 >= Rabs[2] \ and np.sqrt(2.0)-1.0 >= Rabs[2] \
and 1.0 >= Rabs[0] + Rabs[1] + Rabs[2] and 1.0 >= Rabs[0] + Rabs[1] + Rabs[2]
elif self.lattice == 'hexagonal': elif self.system == 'hexagonal':
return 1.0 >= Rabs[0] and 1.0 >= Rabs[1] and 1.0 >= Rabs[2] \ return 1.0 >= Rabs[0] and 1.0 >= Rabs[1] and 1.0 >= Rabs[2] \
and 2.0 >= np.sqrt(3)*Rabs[0] + Rabs[1] \ and 2.0 >= np.sqrt(3)*Rabs[0] + Rabs[1] \
and 2.0 >= np.sqrt(3)*Rabs[1] + Rabs[0] \ and 2.0 >= np.sqrt(3)*Rabs[1] + Rabs[0] \
and 2.0 >= np.sqrt(3) + Rabs[2] and 2.0 >= np.sqrt(3) + Rabs[2]
elif self.lattice == 'tetragonal': elif self.system == 'tetragonal':
return 1.0 >= Rabs[0] and 1.0 >= Rabs[1] \ return 1.0 >= Rabs[0] and 1.0 >= Rabs[1] \
and np.sqrt(2.0) >= Rabs[0] + Rabs[1] \ and np.sqrt(2.0) >= Rabs[0] + Rabs[1] \
and np.sqrt(2.0) >= Rabs[2] + 1.0 and np.sqrt(2.0) >= Rabs[2] + 1.0
elif self.lattice == 'orthorhombic': elif self.system == 'orthorhombic':
return 1.0 >= Rabs[0] and 1.0 >= Rabs[1] and 1.0 >= Rabs[2] return 1.0 >= Rabs[0] and 1.0 >= Rabs[1] and 1.0 >= Rabs[2]
else: else:
return True return True
@ -275,13 +276,13 @@ class Symmetry:
R = rodrigues R = rodrigues
epsilon = 0.0 epsilon = 0.0
if self.lattice == 'cubic': if self.system == 'cubic':
return R[0] >= R[1]+epsilon and R[1] >= R[2]+epsilon and R[2] >= epsilon return R[0] >= R[1]+epsilon and R[1] >= R[2]+epsilon and R[2] >= epsilon
elif self.lattice == 'hexagonal': elif self.system == 'hexagonal':
return R[0] >= np.sqrt(3)*(R[1]-epsilon) and R[1] >= epsilon and R[2] >= epsilon return R[0] >= np.sqrt(3)*(R[1]-epsilon) and R[1] >= epsilon and R[2] >= epsilon
elif self.lattice == 'tetragonal': elif self.system == 'tetragonal':
return R[0] >= R[1]-epsilon and R[1] >= epsilon and R[2] >= epsilon return R[0] >= R[1]-epsilon and R[1] >= epsilon and R[2] >= epsilon
elif self.lattice == 'orthorhombic': elif self.system == 'orthorhombic':
return R[0] >= epsilon and R[1] >= epsilon and R[2] >= epsilon return R[0] >= epsilon and R[1] >= epsilon and R[2] >= epsilon
else: else:
return True return True
@ -313,7 +314,7 @@ class Symmetry:
... } ... }
""" """
if self.lattice == 'cubic': if self.system == 'cubic':
basis = {'improper':np.array([ [-1. , 0. , 1. ], basis = {'improper':np.array([ [-1. , 0. , 1. ],
[ np.sqrt(2.) , -np.sqrt(2.) , 0. ], [ np.sqrt(2.) , -np.sqrt(2.) , 0. ],
[ 0. , np.sqrt(3.) , 0. ] ]), [ 0. , np.sqrt(3.) , 0. ] ]),
@ -321,7 +322,7 @@ class Symmetry:
[-np.sqrt(2.) , np.sqrt(2.) , 0. ], [-np.sqrt(2.) , np.sqrt(2.) , 0. ],
[ np.sqrt(3.) , 0. , 0. ] ]), [ np.sqrt(3.) , 0. , 0. ] ]),
} }
elif self.lattice == 'hexagonal': elif self.system == 'hexagonal':
basis = {'improper':np.array([ [ 0. , 0. , 1. ], basis = {'improper':np.array([ [ 0. , 0. , 1. ],
[ 1. , -np.sqrt(3.) , 0. ], [ 1. , -np.sqrt(3.) , 0. ],
[ 0. , 2. , 0. ] ]), [ 0. , 2. , 0. ] ]),
@ -329,7 +330,7 @@ class Symmetry:
[-1. , np.sqrt(3.) , 0. ], [-1. , np.sqrt(3.) , 0. ],
[ np.sqrt(3.) , -1. , 0. ] ]), [ np.sqrt(3.) , -1. , 0. ] ]),
} }
elif self.lattice == 'tetragonal': elif self.system == 'tetragonal':
basis = {'improper':np.array([ [ 0. , 0. , 1. ], basis = {'improper':np.array([ [ 0. , 0. , 1. ],
[ 1. , -1. , 0. ], [ 1. , -1. , 0. ],
[ 0. , np.sqrt(2.) , 0. ] ]), [ 0. , np.sqrt(2.) , 0. ] ]),
@ -337,7 +338,7 @@ class Symmetry:
[-1. , 1. , 0. ], [-1. , 1. , 0. ],
[ np.sqrt(2.) , 0. , 0. ] ]), [ np.sqrt(2.) , 0. , 0. ] ]),
} }
elif self.lattice == 'orthorhombic': elif self.system == 'orthorhombic':
basis = {'improper':np.array([ [ 0., 0., 1.], basis = {'improper':np.array([ [ 0., 0., 1.],
[ 1., 0., 0.], [ 1., 0., 0.],
[ 0., 1., 0.] ]), [ 0., 1., 0.] ]),
@ -401,7 +402,7 @@ class Symmetry:
... } ... }
""" """
if self.lattice == 'cubic': if self.system == 'cubic':
basis = {'improper':np.array([ [-1. , 0. , 1. ], basis = {'improper':np.array([ [-1. , 0. , 1. ],
[ np.sqrt(2.) , -np.sqrt(2.) , 0. ], [ np.sqrt(2.) , -np.sqrt(2.) , 0. ],
[ 0. , np.sqrt(3.) , 0. ] ]), [ 0. , np.sqrt(3.) , 0. ] ]),
@ -409,7 +410,7 @@ class Symmetry:
[-np.sqrt(2.) , np.sqrt(2.) , 0. ], [-np.sqrt(2.) , np.sqrt(2.) , 0. ],
[ np.sqrt(3.) , 0. , 0. ] ]), [ np.sqrt(3.) , 0. , 0. ] ]),
} }
elif self.lattice == 'hexagonal': elif self.system == 'hexagonal':
basis = {'improper':np.array([ [ 0. , 0. , 1. ], basis = {'improper':np.array([ [ 0. , 0. , 1. ],
[ 1. , -np.sqrt(3.) , 0. ], [ 1. , -np.sqrt(3.) , 0. ],
[ 0. , 2. , 0. ] ]), [ 0. , 2. , 0. ] ]),
@ -417,7 +418,7 @@ class Symmetry:
[-1. , np.sqrt(3.) , 0. ], [-1. , np.sqrt(3.) , 0. ],
[ np.sqrt(3.) , -1. , 0. ] ]), [ np.sqrt(3.) , -1. , 0. ] ]),
} }
elif self.lattice == 'tetragonal': elif self.system == 'tetragonal':
basis = {'improper':np.array([ [ 0. , 0. , 1. ], basis = {'improper':np.array([ [ 0. , 0. , 1. ],
[ 1. , -1. , 0. ], [ 1. , -1. , 0. ],
[ 0. , np.sqrt(2.) , 0. ] ]), [ 0. , np.sqrt(2.) , 0. ] ]),
@ -425,7 +426,7 @@ class Symmetry:
[-1. , 1. , 0. ], [-1. , 1. , 0. ],
[ np.sqrt(2.) , 0. , 0. ] ]), [ np.sqrt(2.) , 0. , 0. ] ]),
} }
elif self.lattice == 'orthorhombic': elif self.system == 'orthorhombic':
basis = {'improper':np.array([ [ 0., 0., 1.], basis = {'improper':np.array([ [ 0., 0., 1.],
[ 1., 0., 0.], [ 1., 0., 0.],
[ 0., 1., 0.] ]), [ 0., 1., 0.] ]),

22
python/tests/test_Lattice.py
View File

@ -13,26 +13,26 @@ class TestSymmetry:
s = Symmetry(invalid_symmetry) # noqa s = Symmetry(invalid_symmetry) # noqa
def test_equal(self): def test_equal(self):
symmetry = random.choice(Symmetry.lattices) symmetry = random.choice(Symmetry.crystal_systems)
print(symmetry) print(symmetry)
assert Symmetry(symmetry) == Symmetry(symmetry) assert Symmetry(symmetry) == Symmetry(symmetry)
def test_not_equal(self): def test_not_equal(self):
symmetries = random.sample(Symmetry.lattices,k=2) symmetries = random.sample(Symmetry.crystal_systems,k=2)
assert Symmetry(symmetries[0]) != Symmetry(symmetries[1]) assert Symmetry(symmetries[0]) != Symmetry(symmetries[1])
@pytest.mark.parametrize('lattice',Symmetry.lattices) @pytest.mark.parametrize('system',Symmetry.crystal_systems)
def test_inFZ(self,lattice): def test_inFZ(self,system):
assert Symmetry(lattice).inFZ(np.zeros(3)) assert Symmetry(system).inFZ(np.zeros(3))
@pytest.mark.parametrize('lattice',Symmetry.lattices) @pytest.mark.parametrize('system',Symmetry.crystal_systems)
def test_inDisorientationSST(self,lattice): def test_inDisorientationSST(self,system):
assert Symmetry(lattice).inDisorientationSST(np.zeros(3)) assert Symmetry(system).inDisorientationSST(np.zeros(3))
@pytest.mark.parametrize('lattice',Symmetry.lattices) @pytest.mark.parametrize('system',Symmetry.crystal_systems)
@pytest.mark.parametrize('proper',[True,False]) @pytest.mark.parametrize('proper',[True,False])
def test_inSST(self,lattice,proper): def test_inSST(self,system,proper):
assert Symmetry(lattice).inSST(np.zeros(3),proper) assert Symmetry(system).inSST(np.zeros(3),proper)
@pytest.mark.parametrize('function',['inFZ','inDisorientationSST']) @pytest.mark.parametrize('function',['inFZ','inDisorientationSST'])
def test_invalid_argument(self,function): def test_invalid_argument(self,function):