diff --git a/python/damask/_orientation.py b/python/damask/_orientation.py index 72bc8a4d8..349079bb6 100644 --- a/python/damask/_orientation.py +++ b/python/damask/_orientation.py @@ -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) diff --git a/python/damask/util.py b/python/damask/util.py index 529b63d20..7ad788bdf 100644 --- a/python/damask/util.py +++ b/python/damask/util.py @@ -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. diff --git a/python/tests/test_Orientation.py b/python/tests/test_Orientation.py index 63caca34e..39d511d68 100644 --- a/python/tests/test_Orientation.py +++ b/python/tests/test_Orientation.py @@ -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), diff --git a/python/tests/test_lattice.py b/python/tests/test_lattice.py deleted file mode 100644 index 4060025a1..000000000 --- a/python/tests/test_lattice.py +++ /dev/null @@ -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})})) diff --git a/python/tests/test_util.py b/python/tests/test_util.py index 3ed3bf908..9af609ad0 100644 --- a/python/tests/test_util.py +++ b/python/tests/test_util.py @@ -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})}))