def __init__(self, method, reduced_temp, max_displacement, cutoff, num_particles = None, file_name = None, tune_displacement = True, reduced_den = None):
"""
Initialize a MC simulation object
Parameters
----------
method : string, either 'random' or 'file'
Method to initialize system.
random: Randomly create initial configuration.
file: Initialize system by reading from a file.
reduced_temp : float
Reduced temperature at which the simulation will run.
max_displacement : float
Maximum trial move displacement in each dimension.
cutoff : float
Cutoff distance for energy calculation.
tune_displacement : Boolean, default to True
Whether to tune maximum displacement in trial move based on previous acceptance probability.
num_particles : int, required if method is 'random'
Number of particles in the system.
reduced_den : float, required if method is 'random'
Reduced density of the system.
file_name : string, required if method is 'file'
Name of file from which initial configuration will be read and generated.
Returns
-------
None
"""
self.beta = 1./float(reduced_temp)
self._n_trials = 0
self._n_accept = 0
self.max_displacement = max_displacement
self.tune_displacement = tune_displacement
self._energy_array = np.array([])
self.current_step = 0
if method == 'random':
self._Geom = Geom(method, num_particles = num_particles, reduced_den = reduced_den)
elif method == 'file':
self._Geom = Geom(method, file_name = file_name)
else:
raise ValueError("Method must be either 'file' or 'random'")
if reduced_den < 0.0 or reduced_temp < 0.0:
raise ValueError("reduced temperature and density must be greater than zero.")
self._Energy = Energy(self._Geom, cutoff)
def getGeom(self, n):
returnValue = libpanda._inPkJyoAgFb(self.this, n)
import Geom
returnObject = Geom.Geom(None)
returnObject.this = returnValue
if returnObject.this == 0:
return None
returnObject.userManagesMemory = 1
return returnObject.setPointer()
return
def makeGeometry(self):
returnValue = libpanda._inPMAKPIeEy(self.this)
import Geom
returnObject = Geom.Geom(None)
returnObject.this = returnValue
if returnObject.this == 0:
return None
returnObject.userManagesMemory = 1
return returnObject.setPointer()
return
