Python AppBasinHopping.__init__ Examples

Example #1

File: oxdna_app.py Project: yfyh2013/PyGMIN

    def __init__(self, *args, **kwargs):
        AppBasinHopping.__init__(self, *args, **kwargs)
        self.quenchRoutine = mylbfgs
        self.potential = GMINPotential(GMIN)

        self.quenchParameters["tol"] = 1e-4
        self.quenchParameters["M"] = 80
        self.quenchParameters["maxErise"] = 0.1
        self.quenchRoutine = mylbfgs

Example #2

File: oxdna_app.py Project: js850/PyGMIN

 def __init__(self, *args, **kwargs):
     AppBasinHopping.__init__(self, *args, **kwargs)
     self.quenchRoutine = mylbfgs
     self.potential = GMINPotential(GMIN)
     
     self.quenchParameters["tol"]=1e-4
     self.quenchParameters["M"]=80
     self.quenchParameters["maxErise"]=0.1
     self.quenchRoutine=mylbfgs

Example #3

File: oxdna_app.py Project: wwwtyro/PyGMIN

 def __init__(self, *args, **kwargs):
     AppBasinHopping.__init__(self, *args, **kwargs)
     self.quenchRoutine = defaults.quenchRoutine
     self.potential = GMINPotential(GMIN)