Python EPS示例

示例#1

文件： pov.py 项目： chrisjsewell/ase

 def __init__(self, atoms, scale=1.0, **parameters):
     for k, v in self.default_settings.items():
         setattr(self, k, parameters.pop(k, v))
     EPS.__init__(self, atoms, scale=scale, **parameters)
     constr = atoms.constraints
     self.constrainatoms = []
     for c in constr:
         if isinstance(c, FixAtoms):
             for n, i in enumerate(c.index):
                 self.constrainatoms += [i]

示例#2

文件： pov.py 项目： jboes/ase

 def __init__(self, atoms, scale=1.0, **parameters):
     for k, v in self.default_settings.items():
         setattr(self, k, parameters.pop(k, v))
     EPS.__init__(self, atoms, scale=scale, **parameters)
     constr = atoms.constraints
     self.constrainatoms = []
     for c in constr:
         if isinstance(c,FixAtoms):
             for n,i in enumerate(c.index):
                 if i: self.constrainatoms += [n]

示例#3

文件： pov.py 项目： freephys/python_ase

 def __init__(self, atoms, scale=1.0, **parameters):
     for k, v in self.default_settings.items():
         setattr(self, k, parameters.pop(k, v))
     EPS.__init__(self, atoms, scale=scale, **parameters)