def testAngleAxisToQuaternion(self):
q = Quaternion()
q.identity()
angle = 1.57
axis = Axis3(x = -0.340, y = -0.940, z = 0.000)
q.set_angle_axis(angle, axis)
self.assertEquals(str(q), "Quaternion: 0.7074 + -0.2404i + -0.6647j + 0.0000k")
def twist(self, angles):
''' apply the torsion angles.
alway do twist before transform anything
'''
if len(angles)!=len(self.torsions):
raise Exception('bad torsion parameter size')
for angle,torsion in zip(angles,self.torsions):
quat=Quaternion()
quat.set_angle_axis(angle,torsion.axis)
torParam=quat.getRot()
for atom in [x for x in self.atoms if x.no in torsion.torList]:
#print torsion.torList
atom.coords = atom.coords - torsion.base
atom.coords.transform(torParam,torsion.base)
