Geom.load_ASCII now auto-shifts material indices

python/damask/_geom.py

@@ -247,7 +247,7 @@ class Geom:
             raise TypeError(f'Invalid file: expected {grid.prod()} entries, found {i}')
 
         if not np.any(np.mod(material,1) != 0.0):                                             # no float present
-            material = material.astype('int')
+            material = material.astype('int') - (1 if material.min() > 0 else 0)
 
         return Geom(material.reshape(grid,order='F'),size,origin,comments)
 

python/damask/_orientation.py

@@ -802,7 +802,7 @@ class Orientation(Rotation):
             return np.all(components >= 0.0,axis=-1)
 
 
-    def IPF_color(self,vector,proper=False):
+    def IPF_color(self,vector,in_SST=True,proper=False):
         """
         Map vector to RGB color within standard stereographic triangle of own symmetry.
 
@@ -810,6 +810,9 @@ class Orientation(Rotation):
         ----------
         vector : numpy.ndarray of shape (...,3)
             Vector to colorize.
+        in_SST : bool, optional
+            Consider symmetrically equivalent orientations such that poles are located in SST.
+            Defaults to True.
         proper : bool, optional
             Consider only vectors with z >= 0, hence combine two neighboring SSTs (with mirrored colors).
             Defaults to False.
@@ -824,7 +827,7 @@ class Orientation(Rotation):
         Inverse pole figure color of the e_3 direction for a crystal in "Cube" orientation with cubic symmetry:
 
         >>> o = damask.Orientation(lattice='cubic')
-        >>> o.IPF_color(o.to_SST([0,0,1]))
+        >>> o.IPF_color([0,0,1])
         array([1., 0., 0.])
 
         References
@@ -847,10 +850,13 @@ class Orientation(Rotation):
         ...    }
 
         """
-        vector_ = np.array(vector)
-        if vector_.shape[-1] != 3:
+        if np.array(vector).shape[-1] != 3:
             raise ValueError('Input is not a field of three-dimensional vectors.')
 
+        vector_ = self.to_SST(vector,proper) if in_SST else \
+                  self @ np.broadcast_to(vector,self.shape+(3,))
+
+
         if self.family == 'cubic':
             basis = {'improper':np.array([ [-1.            ,  0.            ,  1. ],
                                            [ np.sqrt(2.)   , -np.sqrt(2.)   ,  0. ],
@@ -1076,7 +1082,7 @@ class Orientation(Rotation):
 
 
     @classmethod
-    def Bravais_to_Miller(cls,uvtw=None,hkil=None):
+    def Bravais_to_Miller(cls,*,uvtw=None,hkil=None):
         """
         Transform 4 Miller–Bravais indices to 3 Miller indices of crystal direction [uvw] or plane normal (hkl).
 
@@ -1104,7 +1110,7 @@ class Orientation(Rotation):
 
 
     @classmethod
-    def Miller_to_Bravais(cls,uvw=None,hkl=None):
+    def Miller_to_Bravais(cls,*,uvw=None,hkl=None):
         """
         Transform 3 Miller indices to 4 Miller–Bravais indices of crystal direction [uvtw] or plane normal (hkil).
 
@@ -1133,7 +1139,7 @@ class Orientation(Rotation):
         return np.einsum('il,...l->...i',basis,axis)
 
 
-    def to_lattice(self,direction=None,plane=None):
+    def to_lattice(self,*,direction=None,plane=None):
         """
         Calculate lattice vector corresponding to crystal frame direction or plane normal.
 
@@ -1157,7 +1163,7 @@ class Orientation(Rotation):
         return np.einsum('il,...l->...i',basis,axis)
 
 
-    def to_frame(self,uvw=None,hkl=None,with_symmetry=False):
+    def to_frame(self,*,uvw=None,hkl=None,with_symmetry=False):
         """
         Calculate crystal frame vector along lattice direction [uvw] or plane normal (hkl).
 
@@ -1185,7 +1191,7 @@ class Orientation(Rotation):
                 np.einsum('il,...l->...i',basis,axis))
 
 
-    def to_pole(self,uvw=None,hkl=None,with_symmetry=False):
+    def to_pole(self,*,uvw=None,hkl=None,with_symmetry=False):
         """
         Calculate lab frame vector along lattice direction [uvw] or plane normal (hkl).
 

python/damask/_result.py

@@ -746,7 +746,7 @@ class Result:
                                     'hex':'hP'}[q['meta']['Lattice']])
 
         return {
-                'data': np.uint8(o.IPF_color(o.to_SST(l))*255),
+                'data': np.uint8(o.IPF_color(l)*255),
                 'label': 'IPFcolor_[{} {} {}]'.format(*m),
                 'meta' : {
                           'Unit':        '8-bit RGB',

python/tests/test_Geom.py

@@ -74,6 +74,7 @@ class TestGeom:
 
     def test_save_load_ASCII(self,default,tmp_path):
         default.save_ASCII(tmp_path/'ASCII')
+        default.material -= 1
         assert geom_equal(Geom.load_ASCII(tmp_path/'ASCII'),default)
 
     def test_invalid_origin(self,default):

python/tests/test_Orientation.py

@@ -231,11 +231,11 @@ class TestOrientation:
     @pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)])
     @pytest.mark.parametrize('vector',np.array([[1,0,0],[1,2,3],[-1,1,-1]]))
     @pytest.mark.parametrize('proper',[True,False])
-    def test_IPF_color_vectorization(self,lattice,shape,vector,proper):
+    @pytest.mark.parametrize('in_SST',[True,False])
+    def test_IPF_color_vectorization(self,lattice,shape,vector,proper,in_SST):
         o = Orientation.from_random(lattice=lattice,shape=shape)
-        poles = o.to_SST(vector=vector,proper=proper)
-        for r, theO in zip(o.IPF_color(poles,proper=proper).reshape((-1,3)),o.flatten()):
-            assert np.allclose(r,theO.IPF_color(theO.to_SST(vector=vector,proper=proper),proper=proper))
+        for r, theO in zip(o.IPF_color(vector,in_SST=in_SST,proper=proper).reshape((-1,3)),o.flatten()):
+            assert np.allclose(r,theO.IPF_color(vector,in_SST=in_SST,proper=proper))
 
     @pytest.mark.parametrize('lattice',Orientation.crystal_families)
     @pytest.mark.parametrize('a,b',[
@@ -263,14 +263,14 @@ class TestOrientation:
         cube = Orientation(lattice='cubic')
         for direction in set(permutations(np.array(color['direction']))):
             assert np.allclose(np.array(color['RGB']),
-                               cube.IPF_color(cube.to_SST(vector=np.array(direction),proper=proper),proper=proper))
+                               cube.IPF_color(vector=np.array(direction),proper=proper))
 
     @pytest.mark.parametrize('lattice',Orientation.crystal_families)
     @pytest.mark.parametrize('proper',[True,False])
     def test_IPF_equivalent(self,set_of_quaternions,lattice,proper):
         direction = np.random.random(3)*2.0-1.0
         o = Orientation(rotation=set_of_quaternions,lattice=lattice).equivalent
-        color = o.IPF_color(o.to_SST(vector=direction,proper=proper),proper=proper)
+        color = o.IPF_color(vector=direction,proper=proper)
         assert np.allclose(np.broadcast_to(color[0,...],color.shape),color)
 
     @pytest.mark.parametrize('lattice',Orientation.crystal_families)

python/tests/test_Result.py

@@ -177,7 +177,7 @@ class TestResult:
                         lattice={'fcc':'cF',
                                  'bcc':'cI',
                                  'hex':'hP'}[crystal_structure])
-        in_memory = np.uint8(c.IPF_color(c.to_SST(np.array(d)))*255)
+        in_memory = np.uint8(c.IPF_color(np.array(d))*255)
         in_file = default.read_dataset(loc['color'])
         assert np.allclose(in_memory,in_file)