removed "symmetry_index" option; add_pole now hardwired exception

python/damask/_orientation.py

@@ -826,7 +826,6 @@ def to_frame(self, *,
  hkl: Optional[FloatSequence] = None,
  with_symmetry: bool = False,
  normalize: bool = True,
- symmetry_index: str = 'head',
  ) -> np.ndarray:
  """
  Calculate lab frame vector along lattice direction [uvw] or plane normal (hkl).
@@ -844,19 +843,14 @@ def to_frame(self, *,
  normalize : bool, optional
  Normalize output vector.
  Defaults to True.
- symmetry_index : [head, tail], optional
- Symmetrically equivalent results are indexed in leading or trailing dimension of resulting vector.
- Defaults to 'head'.
 
  Returns
  -------
- vector : numpy.ndarray, shape (...,3) or (N,...,3) or (...,N,3)
+ vector : numpy.ndarray, shape (...,3) or (N,...,3)
  Lab frame vector (or N vectors if with_symmetry) along
  [uvw] direction or (hkl) plane normal.
 
  """
- if symmetry_index not in ['head','tail']:
- raise ValueError('symmetry_position is neither "head" nor "tail"')
  v = super().to_frame(uvw=uvw,hkl=hkl)
  s_v = v.shape[:-1]
  blend = util.shapeblender(self.shape,s_v)
@@ -869,7 +863,7 @@ def to_frame(self, *,
  v = sym_ops.broadcast_to(s_v) @ v[...,np.newaxis,:]
 
  return np.moveaxis(~(self.broadcast_to(blend)) @ np.broadcast_to(v,blend+(3,)),
- -2 if with_symmetry and symmetry_index=='head' else 0,
+ -2 if with_symmetry else 0,
  0)
 
 

python/damask/_result.py

@@ -1150,15 +1150,14 @@ def pole(q: DADF5Dataset,
  ori = Orientation(q['data'],lattice=q['meta']['lattice'],a=1,c=c)
 
  return {
- 'data': ori.to_frame(uvw=uvw,hkl=hkl,
- with_symmetry=with_symmetry,
- normalize=normalize,
- symmetry_index='tail'),
+ 'data': np.moveaxis(ori.to_frame(uvw=uvw,hkl=hkl,
+ with_symmetry=with_symmetry,
+ normalize=normalize),0,-2 if with_symmetry else 0),
  'label': label,
  'meta' : {
  'unit': '1',
  'description': f'{"normalized " if normalize else ""}lab frame vector along lattice ' \
- + ('direction' if uvw is not None else 'plane') \
+ + ('plane' if uvw is None else 'direction') \
  + ('s' if with_symmetry else ''),
  'creator': 'add_pole'
  }

python/tests/test_Orientation.py

@@ -328,22 +328,20 @@ def test_relationship_reference(self,update,res_path,model,lattice):
  ])
  @pytest.mark.parametrize('kw',['uvw','hkl'])
  @pytest.mark.parametrize('with_symmetry',[False,True])
- @pytest.mark.parametrize('symmetry_index',['head','tail'])
  @pytest.mark.parametrize('shape',[None,1,(12,24)])
  @pytest.mark.parametrize('vector',[
  np.random.random( 3 ),
  np.random.random( (4,3)),
  np.random.random((4,8,3)),
  ])
- def test_to_frame(self,shape,lattice,a,b,c,alpha,beta,gamma,vector,kw,with_symmetry,symmetry_index):
+ def test_to_frame(self,shape,lattice,a,b,c,alpha,beta,gamma,vector,kw,with_symmetry):
  o = Orientation.from_random(shape=shape,
  lattice=lattice,
  a=a,b=b,c=c,
  alpha=alpha,beta=beta,gamma=gamma)
- assert o.to_frame(**{kw:vector,'with_symmetry':with_symmetry,'symmetry_index':symmetry_index}).shape \
- == (o.symmetry_operations.shape if with_symmetry and symmetry_index=='head' else ()) \
+ assert o.to_frame(**{kw:vector,'with_symmetry':with_symmetry}).shape \
+ == (o.symmetry_operations.shape if with_symmetry else ()) \
  + util.shapeblender(o.shape,vector.shape[:-1]) \
- + (o.symmetry_operations.shape if with_symmetry and symmetry_index=='tail' else ()) \
  + vector.shape[-1:]
 
  @pytest.mark.parametrize('lattice',['hP','cI','cF']) #tI not included yet

python/tests/test_Result.py

@@ -280,7 +280,8 @@ def test_add_stress_second_Piola_Kirchhoff(self,default):
  def test_add_pole(self,default,options):
  default.add_pole(**options)
  rot = default.place('O')
- in_memory = Orientation(rot,lattice=rot.dtype.metadata['lattice']).to_frame(**options,symmetry_index='tail')
+ in_memory = np.moveaxis(Orientation(rot,lattice=rot.dtype.metadata['lattice']).to_frame(**options),
+ 0,-2 if options['with_symmetry'] else 0)
  brackets = [['[[]','[]]'],'()','⟨⟩','{}'][('hkl' in options)*1+(options['with_symmetry'])*2] # escape fnmatch
  label = 'p^{}{} {} {}{}'.format(brackets[0],
  *(list(options.values())[0]),