def getEnergy(self, coords): E = _ljcut.ljenergy( coords, self.eps, self.sig, self.periodic, self.boxl, self.rcut) return E
def getEnergy(self, coords): natoms = len(coords) / 3 E = _ljcut.ljenergy(coords, self.eps, self.sig, self.periodic, self.boxl, self.rcut, [natoms]) return E
def getEnergy(self, coords): E = _ljcut.ljenergy(coords, self.eps, self.sig, self.periodic, self.boxl, self.rcut) return E