Python ljenergy_gradient Examples

Example #1

File: ljcut.py Project: dimaslave/pele

 def getEnergyGradient(self, coords):
     E, grad = _ljcut.ljenergy_gradient(
             coords, self.eps, self.sig, self.periodic, self.boxl,
             self.rcut)
     return E, grad 

Example #2

File: ljcut.py Project: wwwtyro/PyGMIN

 def getEnergyGradient(self, coords):
     natoms = len(coords) / 3
     E, grad = _ljcut.ljenergy_gradient(coords, self.eps, self.sig, self.periodic, self.boxl, self.rcut, [natoms])
     return E, grad

Example #3

File: ljcut.py Project: yangxi1209/pele

 def getEnergyGradient(self, coords):
     E, grad = _ljcut.ljenergy_gradient(coords, self.eps, self.sig,
                                        self.periodic, self.boxl, self.rcut)
     return E, grad

Example #4

 def getEnergyGradient(self, coords):
     natoms = len(coords) / 3
     E, grad = _ljcut.ljenergy_gradient(coords, self.eps, self.sig,
                                        self.periodic, self.boxl, self.rcut,
                                        [natoms])
     return E, grad