def getEnergyGradient(self, coords): V, E = ljpshiftfort.ljpshift(coords, True, False,\ self.boxl, self.boxl, self.boxl, \ self.AA.rcut, self.periodic, self.ntypeA, \ self.AB.eps, self.BB.eps, self.AB.sig, self.BB.sig, \ [self.natoms]) return E, V
def getEnergy(self, coords): #print "getting energy only" V, E = ljpshiftfort.ljpshift(coords, False, False, self.boxl, self.boxl, self.boxl, self.AA.rcut, self.periodic, self.ntypeA, self.AB.eps, self.BB.eps, self.AB.sig, self.BB.sig) return E
def getEnergy(self, coords): #print "getting energy only" V, E = ljpshiftfort.ljpshift(coords, False, False,\ self.boxl, self.boxl, self.boxl, \ self.AA.rcut, self.periodic, self.ntypeA, \ self.AB.eps, self.BB.eps, self.AB.sig, self.BB.sig, \ [self.natoms]) return E
def getEnergy(self, coords): V, E = ljpshiftfort.ljpshift(coords, False, False, self.boxl, self.boxl, self.boxl, self.AA.rcut, self.periodic, self.ntypeA, self.AB.eps, self.BB.eps, self.AB.sig, self.BB.sig) return E