def getEnergyList(self, coords, ilist):
#ilist = ilist_i.getNPilist()
#ilist += 1 #fortran indexing
E = _ljcut.energy_ilist(
coords, self.eps, self.sig, ilist.reshape(-1), self.periodic,
self.boxl, self.rcut)
#ilist -= 1
return E
def getEnergyList(self, coords, ilist):
# ilist = ilist_i.getNPilist()
# ilist += 1 #fortran indexing
nlist = len(ilist)
natoms = len(coords) / 3
E = _ljcut.energy_ilist(
coords, self.eps, self.sig, ilist.reshape(-1), self.periodic, self.boxl, self.rcut, [natoms, nlist]
)
# ilist -= 1
return E
def getEnergyList(self, coords, ilist):
#ilist = ilist_i.getNPilist()
#ilist += 1 #fortran indexing
nlist = len(ilist)
natoms = len(coords) / 3
E = _ljcut.energy_ilist(coords, self.eps, self.sig, ilist.reshape(-1),
self.periodic, self.boxl, self.rcut,
[natoms, nlist])
#ilist -= 1
return E
def getEnergyList(self, coords, ilist):
E = _ljcut.energy_ilist(
coords, self.eps, self.sig, ilist.reshape(-1), self.periodic,
self.boxl, self.rcut)
return E
def getEnergyList(self, coords, ilist):
E = _ljcut.energy_ilist(coords, self.eps, self.sig, ilist.reshape(-1),
self.periodic, self.boxl, self.rcut)
return E
