def calc_multipoles(self): if self.points: #leaf cell self.q = fit_charge(self.points) self.dip = fit_dipole(self.xyzc,self.points) self.quad = fit_quadrupole(self.xyzc,self.points) else: # do the shifting here pass return
def pack(self): self._q = fit_charge(self._points) self._dip = fit_dipole(self._center,self._points) self._quad = fit_quadrupole(self._center,self._points) if self.do_oct: self._oct = fit_octapole(self._center,self._points) return