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
