more tests and adjustments to tolerances

python/damask/_rotation.py

@@ -584,10 +584,10 @@ class Rotation:
         with np.errstate(invalid='ignore',divide='ignore'):
             s = np.sign(qu[...,0:1])/np.sqrt(qu[...,1:2]**2+qu[...,2:3]**2+qu[...,3:4]**2)
             omega = 2.0 * np.arccos(np.clip(qu[...,0:1],-1.0,1.0))
-            ax = np.where(np.broadcast_to(qu[...,0:1] < 1.0e-6,qu.shape),
+            ax = np.where(np.broadcast_to(qu[...,0:1] < 1.0e-8,qu.shape),
                           np.block([qu[...,1:4],np.broadcast_to(np.pi,qu.shape[:-1]+(1,))]),
                           np.block([qu[...,1:4]*s,omega]))
-        ax[np.sum(np.abs(qu[...,1:4])**2,axis=-1) < 1.0e-6,] = [0.0, 0.0, 1.0, 0.0]
+        ax[np.isclose(qu[...,0],1.,rtol=0.0)] = [0.0, 0.0, 1.0, 0.0]
         return ax
 
     @staticmethod
@@ -804,7 +804,6 @@ class Rotation:
     @staticmethod
     def ax2om(ax):
         """Axis angle pair to rotation matrix."""
-        return Rotation.qu2om(Rotation.ax2qu(ax))  # HOTFIX
         c = np.cos(ax[...,3:4])
         s = np.sin(ax[...,3:4])
         omc = 1. -c

python/tests/rotation_conversion.py

@@ -81,9 +81,9 @@ def qu2ax(qu):
 
     Modified version of the original formulation, should be numerically more stable
     """
-    if np.abs(np.sum(qu[1:4]**2)) < 1.e-6:                                                          # set axis to [001] if the angle is 0/360
+    if np.isclose(qu[0],1.,rtol=0.0):                                                              # set axis to [001] if the angle is 0/360
         ax = np.array([ 0.0, 0.0, 1.0, 0.0 ])
-    elif qu[0] > 1.e-6:
+    elif qu[0] > 1.e-8:
         s = np.sign(qu[0])/np.sqrt(qu[1]**2+qu[2]**2+qu[3]**2)
         omega = 2.0 * np.arccos(np.clip(qu[0],-1.0,1.0))
         ax = ax = np.array([ qu[1]*s, qu[2]*s, qu[3]*s, omega ])
@@ -229,7 +229,6 @@ def ax2qu(ax):
 
 def ax2om(ax):
     """Axis angle pair to rotation matrix."""
-    return qu2om(ax2qu(ax)) # HOTFIX
     c = np.cos(ax[3])
     s = np.sin(ax[3])
     omc = 1.0-c
@@ -239,7 +238,7 @@ def ax2om(ax):
         q = omc*ax[idx[0]] * ax[idx[1]]
         om[idx[0],idx[1]] = q + s*ax[idx[2]]
         om[idx[1],idx[0]] = q - s*ax[idx[2]]
-    return om if _P < 0.0 else np.swapaxes(om,(-1,-2))
+    return om if _P < 0.0 else om.T
 
 def ax2ro(ax):
     """Axis angle pair to Rodrigues-Frank vector."""

python/tests/test_Rotation.py

@@ -110,9 +110,9 @@ class TestRotation:
     @pytest.mark.parametrize('forward,backward',[(Rotation.om2qu,Rotation.qu2om),
                                                  (Rotation.om2eu,Rotation.eu2om),
                                                  (Rotation.om2ax,Rotation.ax2om),
-                                                 (Rotation.om2ro,Rotation.ro2om)])
-                                                 #(Rotation.om2ho,Rotation.ho2om),
-                                                 #(Rotation.om2cu,Rotation.cu2om)])
+                                                 (Rotation.om2ro,Rotation.ro2om),
+                                                 (Rotation.om2ho,Rotation.ho2om),
+                                                 (Rotation.om2cu,Rotation.cu2om)])
     def test_matrix_internal(self,default,forward,backward):
         for rot in default:
             m = rot.as_matrix()