diff --git a/python/damask/_rotation.py b/python/damask/_rotation.py index 555bfd366..3304370fb 100644 --- a/python/damask/_rotation.py +++ b/python/damask/_rotation.py @@ -767,10 +767,8 @@ class Rotation: """ qu = np.array(q,dtype=float) - if qu.shape[:-2:-1] != (4,): - raise ValueError('invalid shape') - if abs(P) != 1: - raise ValueError('P ∉ {-1,1}') + if qu.shape[:-2:-1] != (4,): raise ValueError('invalid shape') + if abs(P) != 1: raise ValueError('P ∉ {-1,1}') qu[...,1:4] *= -P @@ -778,7 +776,8 @@ class Rotation: qu[qu[...,0] < 0.0] *= -1 elif np.any(qu[...,0] < 0.0): raise ValueError('quaternion with negative first (real) component') - if not np.all(np.isclose(np.linalg.norm(qu,axis=-1), 1.0,rtol=1e-8)): + + if not np.allclose(np.linalg.norm(qu,axis=-1), 1.0,rtol=1e-8): raise ValueError('quaternion is not of unit length') return Rotation(qu) @@ -803,11 +802,10 @@ class Rotation: """ eu = np.array(phi,dtype=float) - if eu.shape[:-2:-1] != (3,): - raise ValueError('invalid shape') + if eu.shape[:-2:-1] != (3,): raise ValueError('invalid shape') eu = np.radians(eu) if degrees else eu - if np.any(eu < 0.0) or np.any(eu > 2.0*np.pi) or np.any(eu[...,1] > np.pi): # ToDo: No separate check for PHI + if np.any(eu < 0.0) or np.any(eu > np.pi*np.array([2.0,1.0,2.0])): raise ValueError('Euler angles outside of [0..2π],[0..π],[0..2π]') return Rotation(Rotation._eu2qu(eu)) @@ -834,18 +832,17 @@ class Rotation: """ ax = np.array(axis_angle,dtype=float) - if ax.shape[:-2:-1] != (4,): - raise ValueError('invalid shape') - if abs(P) != 1: - raise ValueError('P ∉ {-1,1}') + if ax.shape[:-2:-1] != (4,): raise ValueError('invalid shape') + if abs(P) != 1: raise ValueError('P ∉ {-1,1}') ax[...,0:3] *= -P if degrees: ax[..., 3] = np.radians(ax[...,3]) - if normalize: ax[...,0:3] /= np.linalg.norm(ax[...,0:3],axis=-1,keepdims=True) if np.any(ax[...,3] < 0.0) or np.any(ax[...,3] > np.pi): raise ValueError('axis–angle rotation angle outside of [0..π]') - if not np.all(np.isclose(np.linalg.norm(ax[...,0:3],axis=-1), 1.0)): - print(np.linalg.norm(ax[...,0:3],axis=-1)) + + if normalize: + ax[...,0:3] /= np.linalg.norm(ax[...,0:3],axis=-1,keepdims=True) + elif not np.allclose(np.linalg.norm(ax[...,0:3],axis=-1), 1.0): raise ValueError('axis–angle rotation axis is not of unit length') return Rotation(Rotation._ax2qu(ax)) @@ -868,22 +865,23 @@ class Rotation: """ om = np.array(basis,dtype=float) - if om.shape[-2:] != (3,3): - raise ValueError('invalid shape') + if om.shape[-2:] != (3,3): raise ValueError('invalid shape') if reciprocal: om = np.linalg.inv(tensor.transpose(om)/np.pi) # transform reciprocal basis set orthonormal = False # contains stretch + if not orthonormal: (U,S,Vh) = np.linalg.svd(om) # singular value decomposition om = np.einsum('...ij,...jl',U,Vh) - if not np.all(np.isclose(np.linalg.det(om),1.0)): - raise ValueError('orientation matrix has determinant ≠ 1') - if not np.all(np.isclose(np.einsum('...i,...i',om[...,0],om[...,1]), 0.0)) \ - or not np.all(np.isclose(np.einsum('...i,...i',om[...,1],om[...,2]), 0.0)) \ - or not np.all(np.isclose(np.einsum('...i,...i',om[...,2],om[...,0]), 0.0)): + elif not np.allclose(np.einsum('...i,...i',om[...,0],om[...,1]), 0.0) \ + or not np.allclose(np.einsum('...i,...i',om[...,1],om[...,2]), 0.0) \ + or not np.allclose(np.einsum('...i,...i',om[...,2],om[...,0]), 0.0): raise ValueError('orientation matrix is not orthogonal') + if not np.allclose(np.linalg.det(om),1.0): + raise ValueError('orientation matrix has determinant ≠ 1') + return Rotation(Rotation._om2qu(om)) @staticmethod @@ -946,16 +944,15 @@ class Rotation: """ ro = np.array(rho,dtype=float) - if ro.shape[:-2:-1] != (4,): - raise ValueError('invalid shape') - if abs(P) != 1: - raise ValueError('P ∉ {-1,1}') + if ro.shape[:-2:-1] != (4,): raise ValueError('invalid shape') + if abs(P) != 1: raise ValueError('P ∉ {-1,1}') ro[...,0:3] *= -P - if normalize: ro[...,0:3] /= np.linalg.norm(ro[...,0:3],axis=-1,keepdims=True) - if np.any(ro[...,3] < 0.0): - raise ValueError('Rodrigues vector rotation angle is negative') - if not np.all(np.isclose(np.linalg.norm(ro[...,0:3],axis=-1), 1.0)): + if np.any(ro[...,3] < 0.0): raise ValueError('Rodrigues vector rotation angle is negative') + + if normalize: + ro[...,0:3] /= np.linalg.norm(ro[...,0:3],axis=-1,keepdims=True) + elif not np.allclose(np.linalg.norm(ro[...,0:3],axis=-1), 1.0): raise ValueError('Rodrigues vector rotation axis is not of unit length') return Rotation(Rotation._ro2qu(ro)) @@ -975,10 +972,8 @@ class Rotation: """ ho = np.array(h,dtype=float) - if ho.shape[:-2:-1] != (3,): - raise ValueError('invalid shape') - if abs(P) != 1: - raise ValueError('P ∉ {-1,1}') + if ho.shape[:-2:-1] != (3,): raise ValueError('invalid shape') + if abs(P) != 1: raise ValueError('P ∉ {-1,1}') ho *= -P @@ -1002,11 +997,8 @@ class Rotation: """ cu = np.array(x,dtype=float) - if cu.shape[:-2:-1] != (3,): - raise ValueError('invalid shape') - if abs(P) != 1: - raise ValueError('P ∉ {-1,1}') - + if cu.shape[:-2:-1] != (3,): raise ValueError('invalid shape') + if abs(P) != 1: raise ValueError('P ∉ {-1,1}') if np.abs(np.max(cu)) > np.pi**(2./3.) * 0.5+1e-9: raise ValueError('cubochoric coordinate outside of the cube') diff --git a/python/tests/test_Rotation.py b/python/tests/test_Rotation.py index 1423e8ce9..bea559c4d 100644 --- a/python/tests/test_Rotation.py +++ b/python/tests/test_Rotation.py @@ -927,6 +927,7 @@ class TestRotation: @pytest.mark.parametrize('function,invalid',[(Rotation.from_quaternion, np.array([-1,0,0,0])), (Rotation.from_quaternion, np.array([1,1,1,0])), (Rotation.from_Euler_angles, np.array([1,4,0])), + (Rotation.from_Euler_angles, np.array([-1,0,0])), (Rotation.from_axis_angle, np.array([1,0,0,4])), (Rotation.from_axis_angle, np.array([1,1,0,1])), (Rotation.from_matrix, np.random.rand(3,3)), @@ -934,7 +935,8 @@ class TestRotation: (Rotation.from_Rodrigues_vector, np.array([1,0,0,-1])), (Rotation.from_Rodrigues_vector, np.array([1,1,0,1])), (Rotation.from_homochoric, np.array([2,2,2])), - (Rotation.from_cubochoric, np.array([1.1,0,0])) ]) + (Rotation.from_cubochoric, np.array([1.1,0,0])), + ]) def test_invalid_value(self,function,invalid): with pytest.raises(ValueError): function(invalid)