polishing

python/damask/_rotation.py

@@ -9,7 +9,6 @@ _sc   = np.pi**(1./6.)/6.**(1./6.)
 _beta = np.pi**(5./6.)/6.**(1./6.)/2.
 _R1   = (3.*np.pi/4.)**(1./3.)
 
-
 class Rotation:
     u"""
     Orientation stored with functionality for conversion to different representations.
@@ -427,7 +426,7 @@ class Rotation:
 
         if P > 0: ho *= -1                                                                          # convert from P=1 to P=-1
 
-        if np.any(np.linalg.norm(ho,axis=-1) > (3.*np.pi/4.)**(1./3.)+1e-9):
+        if np.any(np.linalg.norm(ho,axis=-1) >_R1+1e-9):
             raise ValueError('Homochoric coordinate outside of the sphere.')
 
         return Rotation(Rotation._ho2qu(ho))

python/tests/test_Rotation.py

@@ -520,6 +520,7 @@ class TestRotation:
                                                  (Rotation._qu2ho,Rotation._ho2qu),
                                                  (Rotation._qu2cu,Rotation._cu2qu)])
     def test_quaternion_internal(self,default,forward,backward):
+        """Ensure invariance of conversion from quaternion and back."""
         for rot in default:
             m = rot.as_quaternion()
             o = backward(forward(m))
@@ -536,6 +537,7 @@ class TestRotation:
                                                  (Rotation._om2ho,Rotation._ho2om),
                                                  (Rotation._om2cu,Rotation._cu2om)])
     def test_matrix_internal(self,default,forward,backward):
+        """Ensure invariance of conversion from rotation matrix and back."""
         for rot in default:
             m = rot.as_matrix()
             o = backward(forward(m))
@@ -550,6 +552,7 @@ class TestRotation:
                                                  (Rotation._eu2ho,Rotation._ho2eu),
                                                  (Rotation._eu2cu,Rotation._cu2eu)])
     def test_Eulers_internal(self,default,forward,backward):
+        """Ensure invariance of conversion from Euler angles and back."""
         for rot in default:
             m = rot.as_Eulers()
             o = backward(forward(m))
@@ -569,6 +572,7 @@ class TestRotation:
                                                  (Rotation._ax2ho,Rotation._ho2ax),
                                                  (Rotation._ax2cu,Rotation._cu2ax)])
     def test_axis_angle_internal(self,default,forward,backward):
+        """Ensure invariance of conversion from axis angle angles pair and back."""
         for rot in default:
             m = rot.as_axis_angle()
             o = backward(forward(m))
@@ -585,6 +589,7 @@ class TestRotation:
                                                  (Rotation._ro2ho,Rotation._ho2ro),
                                                  (Rotation._ro2cu,Rotation._cu2ro)])
     def test_Rodrigues_internal(self,default,forward,backward):
+        """Ensure invariance of conversion from Rodrigues-Frank vector and back."""
         cutoff = np.tan(np.pi*.5*(1.-1e-4))
         for rot in default:
             m = rot.as_Rodrigues()
@@ -601,12 +606,114 @@ class TestRotation:
                                                  (Rotation._ho2ro,Rotation._ro2ho),
                                                  (Rotation._ho2cu,Rotation._cu2ho)])
     def test_homochoric_internal(self,default,forward,backward):
+        """Ensure invariance of conversion from homochoric vector and back."""
         for rot in default:
             m = rot.as_homochoric()
             o = backward(forward(m))
             ok = np.allclose(m,o,atol=atol)
             print(m,o,rot.as_quaternion())
-            assert ok and np.linalg.norm(o) < (3.*np.pi/4.)**(1./3.) + 1.e-9
+            assert ok and np.linalg.norm(o) < _R1 + 1.e-9
+
+    @pytest.mark.parametrize('forward,backward',[(Rotation._cu2qu,Rotation._qu2cu),
+                                                 (Rotation._cu2om,Rotation._om2cu),
+                                                 #(Rotation._cu2eu,Rotation._eu2cu),
+                                                 (Rotation._cu2ax,Rotation._ax2cu),
+                                                 (Rotation._cu2ro,Rotation._ro2cu),
+                                                 (Rotation._cu2ho,Rotation._ho2cu)])
+    def test_cubochoric_internal(self,default,forward,backward):
+        """Ensure invariance of conversion from cubochoric vector and back."""
+        for rot in default:
+            m = rot.as_cubochoric()
+            o = backward(forward(m))
+            ok = np.allclose(m,o,atol=atol)
+            print(m,o,rot.as_quaternion())
+            assert ok and np.max(np.abs(o)) < np.pi**(2./3.) * 0.5 + 1.e-9
+
+    @pytest.mark.parametrize('vectorized, single',[(Rotation._qu2om,qu2om),
+                                                   (Rotation._qu2eu,qu2eu),
+                                                   (Rotation._qu2ax,qu2ax),
+                                                   (Rotation._qu2ro,qu2ro),
+                                                   (Rotation._qu2ho,qu2ho)])
+    def test_quaternion_vectorization(self,default,vectorized,single):
+        """Check vectorized implementation for quaternion against single point calculation."""
+        qu = np.array([rot.as_quaternion() for rot in default])
+        vectorized(qu.reshape(qu.shape[0]//2,-1,4))
+        co = vectorized(qu)
+        for q,c in zip(qu,co):
+            print(q,c)
+            assert np.allclose(single(q),c) and np.allclose(single(q),vectorized(q))
+
+
+    @pytest.mark.parametrize('vectorized, single',[(Rotation._om2qu,om2qu),
+                                                   (Rotation._om2eu,om2eu),
+                                                   (Rotation._om2ax,om2ax)])
+    def test_matrix_vectorization(self,default,vectorized,single):
+        """Check vectorized implementation for rotation matrix against single point calculation."""
+        om = np.array([rot.as_matrix() for rot in default])
+        vectorized(om.reshape(om.shape[0]//2,-1,3,3))
+        co = vectorized(om)
+        for o,c in zip(om,co):
+            print(o,c)
+            assert np.allclose(single(o),c) and np.allclose(single(o),vectorized(o))
+
+    @pytest.mark.parametrize('vectorized, single',[(Rotation._eu2qu,eu2qu),
+                                                   (Rotation._eu2om,eu2om),
+                                                   (Rotation._eu2ax,eu2ax),
+                                                   (Rotation._eu2ro,eu2ro)])
+    def test_Eulers_vectorization(self,default,vectorized,single):
+        """Check vectorized implementation for Euler angles against single point calculation."""
+        eu = np.array([rot.as_Eulers() for rot in default])
+        vectorized(eu.reshape(eu.shape[0]//2,-1,3))
+        co = vectorized(eu)
+        for e,c in zip(eu,co):
+            print(e,c)
+            assert np.allclose(single(e),c) and np.allclose(single(e),vectorized(e))
+
+    @pytest.mark.parametrize('vectorized, single',[(Rotation._ax2qu,ax2qu),
+                                                   (Rotation._ax2om,ax2om),
+                                                   (Rotation._ax2ro,ax2ro),
+                                                   (Rotation._ax2ho,ax2ho)])
+    def test_axis_angle_vectorization(self,default,vectorized,single):
+        """Check vectorized implementation for axis angle pair against single point calculation."""
+        ax = np.array([rot.as_axis_angle() for rot in default])
+        vectorized(ax.reshape(ax.shape[0]//2,-1,4))
+        co = vectorized(ax)
+        for a,c in zip(ax,co):
+            print(a,c)
+            assert np.allclose(single(a),c) and np.allclose(single(a),vectorized(a))
+
+
+    @pytest.mark.parametrize('vectorized, single',[(Rotation._ro2ax,ro2ax),
+                                                   (Rotation._ro2ho,ro2ho)])
+    def test_Rodrigues_vectorization(self,default,vectorized,single):
+        """Check vectorized implementation for Rodrigues-Frank vector against single point calculation."""
+        ro = np.array([rot.as_Rodrigues() for rot in default])
+        vectorized(ro.reshape(ro.shape[0]//2,-1,4))
+        co = vectorized(ro)
+        for r,c in zip(ro,co):
+            print(r,c)
+            assert np.allclose(single(r),c) and np.allclose(single(r),vectorized(r))
+
+    @pytest.mark.parametrize('vectorized, single',[(Rotation._ho2ax,ho2ax),
+                                                   (Rotation._ho2cu,ho2cu)])
+    def test_homochoric_vectorization(self,default,vectorized,single):
+        """Check vectorized implementation for homochoric vector against single point calculation."""
+        ho = np.array([rot.as_homochoric() for rot in default])
+        vectorized(ho.reshape(ho.shape[0]//2,-1,3))
+        co = vectorized(ho)
+        for h,c in zip(ho,co):
+            print(h,c)
+            assert np.allclose(single(h),c) and np.allclose(single(h),vectorized(h))
+
+    @pytest.mark.parametrize('vectorized, single',[(Rotation._cu2ho,cu2ho)])
+    def test_cubochoric_vectorization(self,default,vectorized,single):
+        """Check vectorized implementation for cubochoric vector against single point calculation."""
+        cu = np.array([rot.as_cubochoric() for rot in default])
+        vectorized(cu.reshape(cu.shape[0]//2,-1,3))
+        co = vectorized(cu)
+        for u,c in zip(cu,co):
+            print(u,c)
+            assert np.allclose(single(u),c) and np.allclose(single(u),vectorized(u))
 
     @pytest.mark.parametrize('degrees',[True,False])
     def test_Eulers(self,default,degrees):
@@ -622,7 +729,7 @@ class TestRotation:
     @pytest.mark.parametrize('P',[1,-1])
     @pytest.mark.parametrize('normalise',[True,False])
     @pytest.mark.parametrize('degrees',[True,False])
-    def test_AxisAngle(self,default,degrees,normalise,P):
+    def test_axis_angle(self,default,degrees,normalise,P):
         c = np.array([P*-1,P*-1,P*-1,1.])
         for rot in default:
             m = rot.as_Eulers()
@@ -636,7 +743,7 @@ class TestRotation:
             print(m,o,rot.as_quaternion())
             assert ok and (np.zeros(3)-1.e-9 <= o).all() and (o <= np.array([np.pi*2.,np.pi,np.pi*2.])+1.e-9).all()
 
-    def test_Matrix(self,default):
+    def test_matrix(self,default):
         for rot in default:
             m = rot.as_axis_angle()
             o = Rotation.from_axis_angle(rot.as_axis_angle()).as_axis_angle()
@@ -658,7 +765,7 @@ class TestRotation:
             assert ok and np.isclose(np.linalg.det(o),1.0)
 
     @pytest.mark.parametrize('P',[1,-1])
-    def test_Homochoric(self,default,P):
+    def test_homochoric(self,default,P):
         cutoff = np.tan(np.pi*.5*(1.-1e-4))
         for rot in default:
             m = rot.as_Rodrigues()
@@ -669,7 +776,7 @@ class TestRotation:
             assert ok and np.isclose(np.linalg.norm(o[:3]),1.0)
 
     @pytest.mark.parametrize('P',[1,-1])
-    def test_Cubochoric(self,default,P):
+    def test_cubochoric(self,default,P):
         for rot in default:
             m = rot.as_homochoric()
             o = Rotation.from_cubochoric(rot.as_cubochoric()*P*-1,P).as_homochoric()
@@ -678,7 +785,7 @@ class TestRotation:
             assert ok and np.linalg.norm(o) < (3.*np.pi/4.)**(1./3.) + 1.e-9
 
     @pytest.mark.parametrize('P',[1,-1])
-    def test_Quaternion(self,default,P):
+    def test_quaternion(self,default,P):
         c = np.array([1,P*-1,P*-1,P*-1])
         for rot in default:
             m = rot.as_cubochoric()
@@ -711,85 +818,6 @@ class TestRotation:
         with pytest.raises(ValueError):
             function(invalid)
 
-    @pytest.mark.parametrize('vectorized, single',[(Rotation._qu2om,qu2om),
-                                                   (Rotation._qu2eu,qu2eu),
-                                                   (Rotation._qu2ax,qu2ax),
-                                                   (Rotation._qu2ro,qu2ro),
-                                                   (Rotation._qu2ho,qu2ho)])
-    def test_quaternion_vectorization(self,default,vectorized,single):
-        qu = np.array([rot.as_quaternion() for rot in default])
-        vectorized(qu.reshape(qu.shape[0]//2,-1,4))
-        co = vectorized(qu)
-        for q,c in zip(qu,co):
-            print(q,c)
-            assert np.allclose(single(q),c) and np.allclose(single(q),vectorized(q))
-
-
-    @pytest.mark.parametrize('vectorized, single',[(Rotation._om2qu,om2qu),
-                                                   (Rotation._om2eu,om2eu),
-                                                   (Rotation._om2ax,om2ax)])
-    def test_matrix_vectorization(self,default,vectorized,single):
-        om = np.array([rot.as_matrix() for rot in default])
-        vectorized(om.reshape(om.shape[0]//2,-1,3,3))
-        co = vectorized(om)
-        for o,c in zip(om,co):
-            print(o,c)
-            assert np.allclose(single(o),c) and np.allclose(single(o),vectorized(o))
-
-    @pytest.mark.parametrize('vectorized, single',[(Rotation._eu2qu,eu2qu),
-                                                   (Rotation._eu2om,eu2om),
-                                                   (Rotation._eu2ax,eu2ax),
-                                                   (Rotation._eu2ro,eu2ro)])
-    def test_Euler_vectorization(self,default,vectorized,single):
-        eu = np.array([rot.as_Eulers() for rot in default])
-        vectorized(eu.reshape(eu.shape[0]//2,-1,3))
-        co = vectorized(eu)
-        for e,c in zip(eu,co):
-            print(e,c)
-            assert np.allclose(single(e),c) and np.allclose(single(e),vectorized(e))
-
-    @pytest.mark.parametrize('vectorized, single',[(Rotation._ax2qu,ax2qu),
-                                                   (Rotation._ax2om,ax2om),
-                                                   (Rotation._ax2ro,ax2ro),
-                                                   (Rotation._ax2ho,ax2ho)])
-    def test_axisAngle_vectorization(self,default,vectorized,single):
-        ax = np.array([rot.as_axis_angle() for rot in default])
-        vectorized(ax.reshape(ax.shape[0]//2,-1,4))
-        co = vectorized(ax)
-        for a,c in zip(ax,co):
-            print(a,c)
-            assert np.allclose(single(a),c) and np.allclose(single(a),vectorized(a))
-
-
-    @pytest.mark.parametrize('vectorized, single',[(Rotation._ro2ax,ro2ax),
-                                                   (Rotation._ro2ho,ro2ho)])
-    def test_Rodrigues_vectorization(self,default,vectorized,single):
-        ro = np.array([rot.as_Rodrigues() for rot in default])
-        vectorized(ro.reshape(ro.shape[0]//2,-1,4))
-        co = vectorized(ro)
-        for r,c in zip(ro,co):
-            print(r,c)
-            assert np.allclose(single(r),c) and np.allclose(single(r),vectorized(r))
-
-    @pytest.mark.parametrize('vectorized, single',[(Rotation._ho2ax,ho2ax),
-                                                   (Rotation._ho2cu,ho2cu)])
-    def test_homochoric_vectorization(self,default,vectorized,single):
-        ho = np.array([rot.as_homochoric() for rot in default])
-        vectorized(ho.reshape(ho.shape[0]//2,-1,3))
-        co = vectorized(ho)
-        for h,c in zip(ho,co):
-            print(h,c)
-            assert np.allclose(single(h),c) and np.allclose(single(h),vectorized(h))
-
-    @pytest.mark.parametrize('vectorized, single',[(Rotation._cu2ho,cu2ho)])
-    def test_cubochoric_vectorization(self,default,vectorized,single):
-        cu = np.array([rot.as_cubochoric() for rot in default])
-        vectorized(cu.reshape(cu.shape[0]//2,-1,3))
-        co = vectorized(cu)
-        for u,c in zip(cu,co):
-            print(u,c)
-            assert np.allclose(single(u),c) and np.allclose(single(u),vectorized(u))
-
     @pytest.mark.parametrize('direction',['forward',
                                           'backward'])
     def test_pyramid_vectorization(self,direction):