Python ljenergy Examples

Example #1

File: ljcut.py Project: dimaslave/pele

 def getEnergy(self, coords):
     E = _ljcut.ljenergy(
             coords, self.eps, self.sig, self.periodic, self.boxl,
             self.rcut)
     return E

Example #2

File: ljcut.py Project: wwwtyro/PyGMIN

 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

Example #3

File: ljcut.py Project: yangxi1209/pele

 def getEnergy(self, coords):
     E = _ljcut.ljenergy(coords, self.eps, self.sig, self.periodic,
                         self.boxl, self.rcut)
     return E

Example #4

 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