Python energy_ilist示例

示例#1

文件： ljcut.py 项目： 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

示例#2

文件： ljcut.py 项目： 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

示例#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

示例#4

文件： ljcut.py 项目： 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

示例#5

文件： ljcut.py 项目： 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