diff --git a/python/damask/_rotation.py b/python/damask/_rotation.py index c4f0b3c23..e83c5fd1d 100644 --- a/python/damask/_rotation.py +++ b/python/damask/_rotation.py @@ -473,9 +473,9 @@ class Rotation: q03 = qu[0]**2+qu[3]**2 q12 = qu[1]**2+qu[2]**2 chi = np.sqrt(q03*q12) - if np.abs(q12) < 1.e-6: + if np.abs(q12) < 1.e-8: eu = np.array([np.arctan2(-P*2.0*qu[0]*qu[3],qu[0]**2-qu[3]**2), 0.0, 0.0]) - elif np.abs(q03) < 1.e-6: + elif np.abs(q03) < 1.e-8: eu = np.array([np.arctan2( 2.0*qu[1]*qu[2],qu[1]**2-qu[2]**2), np.pi, 0.0]) else: eu = np.array([np.arctan2((-P*qu[0]*qu[2]+qu[1]*qu[3])*chi, (-P*qu[0]*qu[1]-qu[2]*qu[3])*chi ), @@ -490,18 +490,18 @@ class Rotation: q12_s = qu[...,1:2]**2+qu[...,2:3]**2 chi = np.sqrt(q03_s*q12_s) - eu = np.where(np.abs(q12_s) < 1.0e-6, - np.block([np.arctan2(-P*2.0*qu[...,0:1]*qu[...,3:4],qu[...,0:1]**2-qu[...,3:4]**2), - np.zeros(qu.shape[:-1]+(2,))]), - np.block([np.arctan2((-P*q02+q13)*chi, (-P*q01-q23)*chi), - np.arctan2( 2.0*chi, q03_s-q12_s ), - np.arctan2(( P*q02+q13)*chi, (-P*q01+q23)*chi)]) + eu = np.where(np.abs(q12_s) < 1.0e-8, + np.block([np.arctan2(-P*2.0*qu[...,0:1]*qu[...,3:4],qu[...,0:1]**2-qu[...,3:4]**2), + np.zeros(qu.shape[:-1]+(2,))]), + np.where(np.abs(q03_s) < 1.0e-8, + np.block([np.arctan2( 2.0*qu[...,1:2]*qu[...,2:3],qu[...,1:2]**2-qu[...,2:3]**2), + np.broadcast_to(np.pi,qu.shape[:-1]+(1,)), + np.zeros(qu.shape[:-1]+(1,))]), + np.block([np.arctan2((-P*q02+q13)*chi, (-P*q01-q23)*chi), + np.arctan2( 2.0*chi, q03_s-q12_s ), + np.arctan2(( P*q02+q13)*chi, (-P*q01+q23)*chi)]) + ) ) - eu = np.where(np.logical_and(np.abs(q03_s) < 1.0e-6, np.abs(q12_s) >= 1.0e-6), - np.block([np.arctan2( 2.0*qu[...,1:2]*qu[...,2:3],qu[...,1:2]**2-qu[...,2:3]**2), - np.ones( qu.shape[:-1]+(1,))*np.pi, - np.zeros(qu.shape[:-1]+(1,))]), - eu) # TODO: Where can be nested # reduce Euler angles to definition range eu[np.abs(eu)<1.e-6] = 0.0 eu = np.where(eu<0, (eu+2.0*np.pi)%np.array([2.0*np.pi,np.pi,2.0*np.pi]),eu) @@ -528,7 +528,7 @@ class Rotation: 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), - np.block([qu[...,1:4],np.ones(qu.shape[:-1]+(1,))*np.pi]), + 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] return ax @@ -547,7 +547,7 @@ class Rotation: with np.errstate(invalid='ignore',divide='ignore'): s = np.linalg.norm(qu[...,1:4],axis=-1,keepdims=True) ro = np.where(np.broadcast_to(np.abs(qu[...,0:1]) < 1.0e-12,qu.shape), - np.block([qu[...,1:2], qu[...,2:3], qu[...,3:4], np.ones(qu.shape[:-1]+(1,))*np.inf]), + np.block([qu[...,1:2], qu[...,2:3], qu[...,3:4], np.broadcast_to(np.inf,qu.shape[:-1]+(1,))]), np.block([qu[...,1:2]/s,qu[...,2:3]/s,qu[...,3:4]/s, np.tan(np.arccos(np.clip(qu[...,0:1],-1.0,1.0))) ]) @@ -805,7 +805,7 @@ class Rotation: else: c = np.cos(ax[...,3:4]*.5) s = np.sin(ax[...,3:4]*.5) - qu = np.where(np.abs(ax[...,3:4])<1.e-12,[1.0, 0.0, 0.0, 0.0],np.block([c, ax[...,:3]*s])) + qu = np.where(np.abs(ax[...,3:4])<1.e-6,[1.0, 0.0, 0.0, 0.0],np.block([c, ax[...,:3]*s])) return qu @staticmethod @@ -988,7 +988,7 @@ class Rotation: s += tfit[i] * hm with np.errstate(invalid='ignore'): ax = np.where(np.broadcast_to(np.abs(hmag_squared)<1.e-6,ho.shape[:-1]+(4,)), - np.array([ 0.0, 0.0, 1.0, 0.0 ]), + [ 0.0, 0.0, 1.0, 0.0 ], np.block([ho/np.sqrt(hmag_squared),2.0*np.arccos(np.clip(s,-1.0,1.0))])) return ax