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utility function without connection to an object

This commit is contained in:
Martin Diehl 2021-06-01 21:29:35 +02:00
parent fc75efa4d0
commit 684016f3e3
5 changed files with 94 additions and 40 deletions
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12
python/damask/_orientation.py
View File

@ -666,10 +666,10 @@ class Orientation(Rotation):
o = r[ol]
p_,_p = np.zeros(m.shape[:-1]+(3,)),np.zeros(o.shape[:-1]+(3,))
p_[...,0,:] = m[...,0,:] if m.shape[-1] == 3 else lattice_.Bravais_to_Miller(uvtw=m[...,0,0:4])
p_[...,1,:] = m[...,1,:] if m.shape[-1] == 3 else lattice_.Bravais_to_Miller(hkil=m[...,1,0:4])
_p[...,0,:] = o[...,0,:] if o.shape[-1] == 3 else lattice_.Bravais_to_Miller(uvtw=o[...,0,0:4])
_p[...,1,:] = o[...,1,:] if o.shape[-1] == 3 else lattice_.Bravais_to_Miller(hkil=o[...,1,0:4])
p_[...,0,:] = m[...,0,:] if m.shape[-1] == 3 else util.Bravais_to_Miller(uvtw=m[...,0,0:4])
p_[...,1,:] = m[...,1,:] if m.shape[-1] == 3 else util.Bravais_to_Miller(hkil=m[...,1,0:4])
_p[...,0,:] = o[...,0,:] if o.shape[-1] == 3 else util.Bravais_to_Miller(uvtw=o[...,0,0:4])
_p[...,1,:] = o[...,1,:] if o.shape[-1] == 3 else util.Bravais_to_Miller(hkil=o[...,1,0:4])
return (Rotation.from_parallel(p_,_p),ol) \
if return_lattice else \
@ -1254,8 +1254,8 @@ class Orientation(Rotation):
master = lattice_.kinematics[self.lattice][mode]
kinematics = {'direction':master[:,0:3],'plane':master[:,3:6]} \
if master.shape[-1] == 6 else \
{'direction':lattice_.Bravais_to_Miller(uvtw=master[:,0:4]),
'plane': lattice_.Bravais_to_Miller(hkil=master[:,4:8])}
{'direction':util.Bravais_to_Miller(uvtw=master[:,0:4]),
'plane': util.Bravais_to_Miller(hkil=master[:,4:8])}
except KeyError:
raise (f'"{mode}" not defined for lattice "{self.lattice}"')
d = self.to_frame(uvw=kinematics['direction'],with_symmetry=False)

57
python/damask/util.py
View File

@ -27,6 +27,7 @@ __all__=[
'execution_stamp',
'shapeshifter', 'shapeblender',
'extend_docstring', 'extended_docstring',
'Bravais_to_Miller', 'Miller_to_Bravais',
'DREAM3D_base_group', 'DREAM3D_cell_data_group',
'dict_prune', 'dict_flatten'
]
@ -499,6 +500,62 @@ def DREAM3D_cell_data_group(fname):
return cell_data_group
def Bravais_to_Miller(*,uvtw=None,hkil=None):
"""
Transform 4 Miller–Bravais indices to 3 Miller indices of crystal direction [uvw] or plane normal (hkl).
Parameters
----------
uvtw|hkil : numpy.ndarray of shape (...,4)
Miller–Bravais indices of crystallographic direction [uvtw] or plane normal (hkil).
Returns
-------
uvw|hkl : numpy.ndarray of shape (...,3)
Miller indices of [uvw] direction or (hkl) plane normal.
"""
if (uvtw is not None) ^ (hkil is None):
raise KeyError('Specify either "uvtw" or "hkil"')
axis,basis = (np.array(uvtw),np.array([[1,0,-1,0],
[0,1,-1,0],
[0,0, 0,1]])) \
if hkil is None else \
(np.array(hkil),np.array([[1,0,0,0],
[0,1,0,0],
[0,0,0,1]]))
return np.einsum('il,...l',basis,axis)
def Miller_to_Bravais(*,uvw=None,hkl=None):
"""
Transform 3 Miller indices to 4 Miller–Bravais indices of crystal direction [uvtw] or plane normal (hkil).
Parameters
----------
uvw|hkl : numpy.ndarray of shape (...,3)
Miller indices of crystallographic direction [uvw] or plane normal (hkl).
Returns
-------
uvtw|hkil : numpy.ndarray of shape (...,4)
Miller–Bravais indices of [uvtw] direction or (hkil) plane normal.
"""
if (uvw is not None) ^ (hkl is None):
raise KeyError('Specify either "uvw" or "hkl"')
axis,basis = (np.array(uvw),np.array([[ 2,-1, 0],
[-1, 2, 0],
[-1,-1, 0],
[ 0, 0, 3]])/3) \
if hkl is None else \
(np.array(hkl),np.array([[ 1, 0, 0],
[ 0, 1, 0],
[-1,-1, 0],
[ 0, 0, 1]]))
return np.einsum('il,...l',basis,axis)
def dict_prune(d):
"""
Recursively remove empty dictionaries.

1
python/tests/test_Orientation.py
View File

@ -484,6 +484,7 @@ class TestOrientation:
assert np.allclose(vector,
L.to_frame(**{keyFrame:L.to_lattice(**{keyLattice:vector})}))
@pytest.mark.parametrize('lattice,a,b,c,alpha,beta,gamma',
[
('aP',0.5,2.0,3.0,0.8,0.5,1.2),

34
python/tests/test_lattice.py
View File

@ -1,34 +0,0 @@
import pytest
import numpy as np
from damask import lattice
class TestLattice:
def test_double_Bravais_to_Miller(self):
with pytest.raises(KeyError):
lattice.Bravais_to_Miller(uvtw=np.ones(4),hkil=np.ones(4)) # noqa
def test_double_Miller_to_Bravais(self):
with pytest.raises(KeyError):
lattice.Miller_to_Bravais(uvw=np.ones(4),hkl=np.ones(4)) # noqa
@pytest.mark.parametrize('vector',np.array([
[1,0,0],
[1,1,0],
[1,1,1],
[1,0,-2],
]))
@pytest.mark.parametrize('kw_Miller,kw_Bravais',[('uvw','uvtw'),('hkl','hkil')])
def test_Miller_Bravais_Miller(self,vector,kw_Miller,kw_Bravais):
assert np.all(vector == lattice.Bravais_to_Miller(**{kw_Bravais:lattice.Miller_to_Bravais(**{kw_Miller:vector})}))
@pytest.mark.parametrize('vector',np.array([
[1,0,-1,2],
[1,-1,0,3],
[1,1,-2,-3],
[0,0,0,1],
]))
@pytest.mark.parametrize('kw_Miller,kw_Bravais',[('uvw','uvtw'),('hkl','hkil')])
def test_Bravais_Miller_Bravais(self,vector,kw_Miller,kw_Bravais):
assert np.all(vector == lattice.Miller_to_Bravais(**{kw_Miller:lattice.Bravais_to_Miller(**{kw_Bravais:vector})}))

30
python/tests/test_util.py
View File

@ -158,3 +158,33 @@ class TestUtil:
({'A':{'B':{},'C':'D'}}, {'B':{},'C':'D'})])
def test_flatten(self,full,reduced):
assert util.dict_flatten(full) == reduced
def test_double_Bravais_to_Miller(self):
with pytest.raises(KeyError):
util.Bravais_to_Miller(uvtw=np.ones(4),hkil=np.ones(4))
def test_double_Miller_to_Bravais(self):
with pytest.raises(KeyError):
util.Miller_to_Bravais(uvw=np.ones(4),hkl=np.ones(4))
@pytest.mark.parametrize('vector',np.array([
[1,0,0],
[1,1,0],
[1,1,1],
[1,0,-2],
]))
@pytest.mark.parametrize('kw_Miller,kw_Bravais',[('uvw','uvtw'),('hkl','hkil')])
def test_Miller_Bravais_Miller(self,vector,kw_Miller,kw_Bravais):
assert np.all(vector == util.Bravais_to_Miller(**{kw_Bravais:util.Miller_to_Bravais(**{kw_Miller:vector})}))
@pytest.mark.parametrize('vector',np.array([
[1,0,-1,2],
[1,-1,0,3],
[1,1,-2,-3],
[0,0,0,1],
]))
@pytest.mark.parametrize('kw_Miller,kw_Bravais',[('uvw','uvtw'),('hkl','hkil')])
def test_Bravais_Miller_Bravais(self,vector,kw_Miller,kw_Bravais):
assert np.all(vector == util.Miller_to_Bravais(**{kw_Miller:util.Bravais_to_Miller(**{kw_Bravais:vector})}))