Merge branch '422-orientation-relationship-lattice-parameters' into 'development'

use target to initialize rotated orientations.

Closes #422

See merge request damask/DAMASK!955

Author: eisenlohr

python/damask/_orientation.py

@@ -957,11 +957,12 @@ def related(self: MyType,
         """
         lattice,o = self.relation_operations(model,target)
         target = Crystal(lattice=lattice) if target is None else target
-        return Orientation(rotation=o*Rotation(self.quaternion)[np.newaxis,...],  # type: ignore
-                          lattice=lattice,
-                          b = self.b if target.ratio['b'] is None else self.a*target.ratio['b'],
-                          c = self.c if target.ratio['c'] is None else self.a*target.ratio['c'],
-                          alpha = None if 'alpha' in target.immutable else self.alpha,
-                          beta  = None if 'beta'  in target.immutable else self.beta,
-                          gamma = None if 'gamma' in target.immutable else self.gamma,
-                         )
+        return Orientation(rotation=o*Rotation(self.quaternion)[np.newaxis,...],                    # type: ignore
+                           lattice=target.lattice,
+                           a=target.a,
+                           b=target.b,
+                           c=target.c,
+                           alpha=target.alpha,
+                           beta =target.beta,
+                           gamma=target.gamma,
+                           )

python/tests/resources/Orientation/Burgers-001.png

@@ -0,0 +1,13 @@
+1_Eulers 2_Eulers 3_Eulers 1_pos 2_pos
+180.0 44.999999999999986 234.73561031724537 1 1
+180.0 44.999999999999986 125.26438968275463 1 2
+180.0 135.00000000000003 125.26438968275463 1 3
+180.0 135.0 54.73561031724537 1 4
+89.99999999999999 45.00000000000003 305.26438968275465 1 5
+90.0 45.00000000000003 234.73561031724537 1 6
+90.00000000000001 135.00000000000003 54.73561031724535 1 7
+90.00000000000001 135.0 125.26438968275463 1 8
+135.00000000000003 90.0 144.73561031724535 1 9
+135.0 90.0 215.26438968275463 1 10
+45.000000000000014 90.00000000000001 35.264389682754654 1 11
+45.0 90.0 324.73561031724535 1 12

python/tests/resources/Orientation/Burgers-011.png

@@ -0,0 +1,7 @@
+1_Eulers 2_Eulers 3_Eulers 1_pos 2_pos
+305.26438968275465 44.999999999999986 0.0 1 1
+234.73561031724537 45.00000000000003 0.0 1 2
+65.26438968275461 45.00000000000001 0.0 1 3
+354.73561031724535 45.00000000000001 0.0 1 4
+185.26438968275463 45.00000000000001 0.0 1 5
+114.73561031724537 45.00000000000001 0.0 1 6

python/tests/resources/Orientation/Burgers-111.png

@@ -306,11 +306,12 @@ def test_invalid_argument(self,function):
         with pytest.raises(ValueError):
             eval(f'o.{function}(np.ones(4))')
 
-    @pytest.mark.parametrize('model',['Bain','KS','GT','GT_prime','NW','Pitsch'])
-    @pytest.mark.parametrize('lattice',['cF','cI'])
+    @pytest.mark.parametrize('model',['Bain','KS','GT','GT_prime','NW','Pitsch','Burgers'])
+    @pytest.mark.parametrize('lattice',['cF','cI'])                                                 # will be adjusted for Burgers
     def test_relationship_reference(self,update,res_path,model,lattice):
-        reference = res_path/f'{lattice}_{model}.txt'
-        o = Orientation(lattice=lattice)
+        lattice_ = 'hP' if lattice=='cF' and model=='Burgers' else lattice
+        reference = res_path/f'{lattice_}_{model}.txt'
+        o = Orientation(lattice=lattice_)
         eu = o.related(model).as_Euler_angles(degrees=True)
         if update:
             coords = np.array([(1,i+1) for i,x in enumerate(eu)])
@@ -510,11 +511,14 @@ def test_mul_invalid(self):
         with pytest.raises(TypeError):
             Orientation.from_random(lattice='cF')*np.ones(3)
 
-    @pytest.mark.parametrize('OR',['KS','NW','GT','GT_prime','Bain','Pitsch'])
+    @pytest.mark.parametrize('OR',['KS','NW','GT','GT_prime','Bain','Pitsch','Burgers'])
     @pytest.mark.parametrize('pole',[[0,0,1],[0,1,1],[1,1,1]])
     def test_OR_plot(self,update,res_path,tmp_path,OR,pole):
-        # https://doi.org/10.3390/cryst13040663 for comparison
-        O = Orientation(lattice='cF')
+        # comparison
+        # https://doi.org/10.3390/cryst13040663 (except Burgers)
+        # https://doi.org/10.1016/j.actamat.2003.12.029 (Burgers)
+        O = Orientation(lattice=('hP' if OR=='Burgers' else 'cF'),
+                                 a=2.856e-10,c=(2.8e-10*np.sqrt(8./3.) if OR=='Burgers' else None))
         poles = O.related(OR).to_frame(uvw=pole,with_symmetry=True).reshape(-1,3)
         points = util.project_equal_area(poles,'z')
 

python/tests/resources/Orientation/cI_Burgers.txt

@@ -1055,6 +1055,7 @@ def test_rotate_power(self,pwr):
 
     def test_rotate_inverse(self):
         R = Rotation.from_random()
+        assert (~R).allclose(R**-1)
         assert np.allclose(np.eye(3),(~R*R).as_matrix())
 
     @pytest.mark.parametrize('data',[np.random.rand(3),