Python ljpshift示例

示例#1

 def getEnergyGradient(self, coords):
     V, E = ljpshiftfort.ljpshift(coords, True, False,\
             self.boxl, self.boxl, self.boxl, \
             self.AA.rcut, self.periodic, self.ntypeA, \
             self.AB.eps, self.BB.eps, self.AB.sig, self.BB.sig, \
             [self.natoms])
     return E, V

示例#2

文件： ljpshiftfast.py 项目： borislavujo/pele

 def getEnergy(self, coords):
     #print "getting energy only"
     V, E = ljpshiftfort.ljpshift(coords, False, False,
             self.boxl, self.boxl, self.boxl,
             self.AA.rcut, self.periodic, self.ntypeA,
             self.AB.eps, self.BB.eps, self.AB.sig, self.BB.sig)
     return E

示例#3

 def getEnergy(self, coords):
     #print "getting energy only"
     V, E = ljpshiftfort.ljpshift(coords, False, False,\
             self.boxl, self.boxl, self.boxl, \
             self.AA.rcut, self.periodic, self.ntypeA, \
             self.AB.eps, self.BB.eps, self.AB.sig, self.BB.sig, \
             [self.natoms])
     return E

示例#4

 def getEnergy(self, coords):
     V, E = ljpshiftfort.ljpshift(coords, False, False, self.boxl,
                                  self.boxl, self.boxl, self.AA.rcut,
                                  self.periodic, self.ntypeA, self.AB.eps,
                                  self.BB.eps, self.AB.sig, self.BB.sig)
     return E