Ejemplo n.º 1
0
 def get_dipole_norm(self):
     dipole = Multipole.get_dipole(self)
     CX = np.zeros(3)
     for a in self.nonhydrogens:
         CX += a.coordinates - self.center.coordinates
     sign = np.sign(np.dot(dipole, CX))
     return sign*np.linalg.norm(dipole)