mandatory symmetry

if symmetry is not of interest, damask.Rotation should be used

python/damask/_orientation.py

@@ -136,8 +136,7 @@ class Orientation(Rotation):
 
         Rotation.__init__(self) if rotation is None else Rotation.__init__(self,rotation=rotation)
 
-        if (    lattice is not None
+        if (    lattice not in self.lattice_symmetries
-            and lattice not in self.lattice_symmetries
             and lattice not in self.crystal_families):
             raise KeyError(f'Lattice "{lattice}" is unknown')
 
@@ -206,7 +205,7 @@ class Orientation(Rotation):
     def __repr__(self):
         """Represent."""
         return '\n'.join(([] if self.lattice is None else [f'Bravais lattice {self.lattice}'])
-                       + ([] if self.family  is None else [f'Crystal family {self.family}'])
+                       + ([f'Crystal family {self.family}'])
                        + [super().__repr__()])
 
 
@@ -239,9 +238,7 @@ class Orientation(Rotation):
         """
         matching_type = all([hasattr(other,attr) and getattr(self,attr) == getattr(other,attr)
                              for attr in ['family','lattice','parameters']])
-        s = self  if self.family  is None else  self.reduced
+        return np.logical_and(super(__class__,self.reduced).__eq__(other.reduced),matching_type)
-        o = other if other.family is None else other.reduced
-        return np.logical_and(super(__class__,s).__eq__(o),matching_type)
 
     def __ne__(self,other):
         """
@@ -279,9 +276,7 @@ class Orientation(Rotation):
         """
         matching_type = all([hasattr(other,attr) and getattr(self,attr) == getattr(other,attr)
                              for attr in ['family','lattice','parameters']])
-        s = self  if self.family  is None else  self.reduced
+        return np.logical_and(super(__class__,self.reduced).isclose(other.reduced),matching_type)
-        o = other if other.family is None else other.reduced
-        return np.logical_and(super(__class__,s).isclose(o),matching_type)
 
 
 
@@ -546,9 +541,6 @@ class Orientation(Rotation):
         is added to the left of the Rotation array.
 
         """
-        if self.family is None:
-            raise ValueError('Missing crystal symmetry')
-
         o = self.symmetry_operations.broadcast_to(self.symmetry_operations.shape+self.shape,mode='right')
         return self.copy(rotation=o*Rotation(self.quaternion).broadcast_to(o.shape,mode='left'))
 
@@ -556,9 +548,6 @@ class Orientation(Rotation):
     @property
     def reduced(self):
         """Select symmetrically equivalent orientation that falls into fundamental zone according to symmetry."""
-        if self.family is None:
-            raise ValueError('Missing crystal symmetry')
-
         eq   = self.equivalent
         ok   = eq.in_FZ
         ok  &= np.cumsum(ok,axis=0) == 1
@@ -587,9 +576,6 @@ class Orientation(Rotation):
         https://doi.org/10.1107/S0108767391006864
 
         """
-        if self.family is None:
-            raise ValueError('Missing crystal symmetry')
-
         rho_abs = np.abs(self.as_Rodrigues_vector(compact=True))*(1.-1.e-9)
 
         with np.errstate(invalid='ignore'):
@@ -630,9 +616,6 @@ class Orientation(Rotation):
         https://doi.org/10.1107/S0108767391006864
 
         """
-        if self.family is None:
-            raise ValueError('Missing crystal symmetry')
-
         rho = self.as_Rodrigues_vector(compact=True)*(1.0-1.0e-9)
 
         with np.errstate(invalid='ignore'):
@@ -783,8 +766,6 @@ class Orientation(Rotation):
                      'beta':  np.pi/2.,
                      'gamma': np.pi/2.,
                    }
-        else:
-            raise KeyError(f'Crystal family "{self.family}" is unknown')
 
 
     @property
@@ -1081,8 +1062,6 @@ class Orientation(Rotation):
         Bunge Eulers / deg: (11.40, 21.86, 0.60)
 
         """
-        if self.family is None or other.family is None:
-            raise ValueError('missing crystal symmetry')
         if self.family != other.family:
             raise NotImplementedError('disorientation between different crystal families')
 
@@ -1139,9 +1118,6 @@ class Orientation(Rotation):
         https://doi.org/10.1107/S0021889801003077
 
         """
-        if self.family is None:
-            raise ValueError('Missing crystal symmetry')
-
         eq = self.equivalent
         m  = eq.misorientation(self[...,0].reshape((1,)+self.shape[:-1]+(1,))
                                           .broadcast_to(eq.shape))\
@@ -1183,9 +1159,6 @@ class Orientation(Rotation):
             Index of symmetrically equivalent orientation that rotated vector to SST.
 
         """
-        if self.family is None:
-            raise ValueError('Missing crystal symmetry')
-
         eq  = self.equivalent
         blend = util.shapeblender(eq.shape,np.array(vector).shape[:-1])
         poles = eq.broadcast_to(blend,mode='right') @ np.broadcast_to(np.array(vector),blend+(3,))

python/tests/test_Config.py

@@ -54,6 +54,6 @@ class TestConfig:
     def test_abstract_is_complete(self):
         assert Config().is_complete is None
 
-    @pytest.mark.parametrize('data',[Rotation.from_random(),Orientation.from_random()])
+    @pytest.mark.parametrize('data',[Rotation.from_random(),Orientation.from_random(lattice='cI')])
     def test_rotation_orientation(self,data):
         assert str(Config(a=data)) == str(Config(a=data.as_quaternion()))

python/tests/test_Orientation.py

@@ -37,9 +37,15 @@ class TestOrientation:
         assert not ( Orientation(R,lattice) != Orientation(R,lattice) if shape is None else \
                     (Orientation(R,lattice) != Orientation(R,lattice)).any())
 
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    @pytest.mark.parametrize('shape',[None,5,(4,6)])
+    def test_close(self,lattice,shape):
+        R = Orientation.from_random(lattice=lattice,shape=shape)
+        assert R.isclose(R.reduced).all() and R.allclose(R.reduced)
+
     @pytest.mark.parametrize('a,b',[
-                                    (dict(rotation=[1,0,0,0]),
+                                    (dict(rotation=[1,0,0,0],lattice='triclinic'),
-                                     dict(rotation=[0.5,0.5,0.5,0.5])),
+                                     dict(rotation=[0.5,0.5,0.5,0.5],lattice='triclinic')),
 
                                     (dict(rotation=[1,0,0,0],lattice='cubic'),
                                      dict(rotation=[1,0,0,0],lattice='hexagonal')),
@@ -335,33 +341,9 @@ class TestOrientation:
             o.family = invalid_family
             o.symmetry_operations                                                                   # noqa
 
-    def test_missing_symmetry_equivalent(self):
+    def test_invalid_rot(self):
-        with pytest.raises(ValueError):
+        with pytest.raises(TypeError):
-            Orientation(lattice=None).equivalent                                                    # noqa
+            Orientation.from_random(lattice='cubic') * np.ones(3)
-
-    def test_missing_symmetry_reduced(self):
-        with pytest.raises(ValueError):
-            Orientation(lattice=None).reduced                                                       # noqa
-
-    def test_missing_symmetry_in_FZ(self):
-        with pytest.raises(ValueError):
-            Orientation(lattice=None).in_FZ                                                         # noqa
-
-    def test_missing_symmetry_in_disorientation_FZ(self):
-        with pytest.raises(ValueError):
-            Orientation(lattice=None).in_disorientation_FZ                                          # noqa
-
-    def test_missing_symmetry_disorientation(self):
-        with pytest.raises(ValueError):
-            Orientation(lattice=None).disorientation(Orientation(lattice=None))                     # noqa
-
-    def test_missing_symmetry_average(self):
-        with pytest.raises(ValueError):
-            Orientation(lattice=None).average()                                                     # noqa
-
-    def test_missing_symmetry_to_SST(self):
-        with pytest.raises(ValueError):
-            Orientation(lattice=None).to_SST(np.zeros(3))                                           # noqa
 
     def test_missing_symmetry_immutable(self):
         with pytest.raises(KeyError):