Python energy_ilist Examples

Example #1

File: ljcut.py Project: borislavujo/pele

 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

Example #2

File: ljcut.py Project: wwwtyro/PyGMIN

 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

Example #3

 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

Example #4

File: ljcut.py Project: dimaslave/pele

 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

Example #5

File: ljcut.py Project: yangxi1209/pele

 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