def run(self, Emax):
self.Emax = Emax
res = Result()
res.mciter = 100
res.nsteps = 100
res.naccept = 70
res.x = self.system.get_random_configuration_Emax(self.Emax)
res.energy = self.pot.getEnergy(res.x)
return res
def run(self, Emax):
self.Emax = Emax
res = Result()
res.mciter = 100
res.nsteps = 100
res.naccept = 70
res.x = self.system.get_random_configuration_Emax(self.Emax)
res.energy = self.pot.getEnergy(res.x)
return res
def __call__(self, x0, stepsize, Emax, energy, seed=None):
if seed is None:
seed = np.random.randint(0, sys.maxint)
x, energy, naccept = lj_mc_cython(x0, self.mciter, stepsize, Emax, self.radius, seed)
# print ret
res = Result()
res.x0 = x0
res.x = x
res.nsteps = self.mciter
res.naccept = naccept
res.energy = energy
return res
def __call__(self, x0, stepsize, Emax, energy, seed=None):
if seed is None:
seed = np.random.randint(0, sys.maxint)
x, energy, naccept = lj_mc_cython(x0, self.mciter, stepsize, Emax,
self.radius, seed)
# print ret
res = Result()
res.x0 = x0
res.x = x
res.nsteps = self.mciter
res.naccept = naccept
res.energy = energy
return res
