def add_options(self):
AppBasinHopping.add_options(self)
self.add_option("-d",
"--displace",
type="float",
dest="displace",
default=.5,
help="dispacement for random step taking",
group="OXDNA specific")
self.add_option("-r",
"--rotate",
type="float",
dest="rotate",
default=0.5,
help="rotations for random step taking",
group="OXDNA specific")
self.add_option("--reseed",
type="int",
dest="reseed",
default=1000,
help="maximum number of steps with no improvement",
group="Basinhopping")
self.add_option("--block1",
type="int",
dest="block1",
default=100,
help="maximum number of steps with no improvement",
group="Basinhopping")
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
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
def create_basinhopping(self, add_minimum=None, potential=None):
if (self.target != None):
add_minimum = self.check_converged
self.opt = AppBasinHopping.create_basinhopping(self,
add_minimum=add_minimum)
return self.opt
def add_options(self):
AppBasinHopping.add_options(self)
self.add_option("-d","--displace",type="float",
dest="displace", default=.5,
help="dispacement for random step taking",
group="OXDNA specific")
self.add_option("-r","--rotate",type="float",
dest="rotate", default=0.5,
help="rotations for random step taking",
group="OXDNA specific")
self.add_option("--reseed",type="int",
dest="reseed", default=1000,
help="maximum number of steps with no improvement",
group="Basinhopping")
self.add_option("--block1",type="int",
dest="block1", default=100,
help="maximum number of steps with no improvement",
group="Basinhopping")
def create_basinhopping(self, add_minimum=None, potential=None):
if(self.target != None):
add_minimum = self.check_converged
self.opt = AppBasinHopping.create_basinhopping(self, add_minimum=add_minimum)
return self.opt