Package etomica.kmc

Class IntegratorKMC

java.lang.Object

etomica.integrator.Integrator

etomica.integrator.IntegratorBox

etomica.kmc.IntegratorKMC

public class IntegratorKMC
extends IntegratorBox

Nested Class Summary

Nested classes/interfaces inherited from class etomica.integrator.Integrator

Integrator.Forcible, Integrator.Torquable

Field Summary

Fields inherited from class etomica.integrator.Integrator

eventManager, initialized, interval, stepCount

Fields inherited from class etomica.integrator.IntegratorBox

box, currentPotentialEnergy, isothermal, meterPE, space

Constructor Summary

Constructors

Constructor	Description
IntegratorKMC(Simulation _sim, PotentialMaster _potentialMaster, double _temperature, IRandom _random, ISpecies[] _species, Box box)

Method Summary

Modifier and Type	Method	Description
void	calcRates()
boolean	checkMin()
int	chooseRate()
void	createIntegrators()
protected void	doStepInternal()	Performs the elementary integration step, such as a molecular dynamics time step, or a Monte Carlo trial.
void	loadConfiguration(java.lang.String file)
void	randomizePositions()
void	setInitialStateConditions(double energy, double vibFreq)
void	setSearchLimit(int limit)
void	setup()	Perform initialization.
void	writeConfiguration(java.lang.String file)

Methods inherited from class etomica.integrator.Integrator

doStep, getEventInterval, getEventManager, getStepCount, isInitialized, resetStepCount, setEventInterval

Methods inherited from class etomica.integrator.IntegratorBox

getBox, getMeterPotentialEnergy, getPotentialEnergy, getPotentialMaster, getTemperature, getTemperatureDimension, isIsothermal, reset, setBox, setIsothermal, setMeterPotentialEnergy, setTemperature

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

IntegratorKMC

public IntegratorKMC(Simulation _sim,
                     PotentialMaster _potentialMaster,
                     double _temperature,
                     IRandom _random,
                     ISpecies[] _species,
                     Box box)

Method Detail

doStepInternal

protected void doStepInternal()

Description copied from class: Integrator

Performs the elementary integration step, such as a molecular dynamics time step, or a Monte Carlo trial.

Specified by:

doStepInternal in class Integrator

setup

public void setup()

Description copied from class: Integrator

Perform initialization. Subclasses can override this method to set up before integration begins.

Overrides:

setup in class Integrator

setInitialStateConditions

public void setInitialStateConditions(double energy,
                                      double vibFreq)

setSearchLimit

public void setSearchLimit(int limit)

randomizePositions

public void randomizePositions()

calcRates

public void calcRates()

chooseRate

public int chooseRate()

checkMin

public boolean checkMin()

writeConfiguration

public void writeConfiguration(java.lang.String file)

loadConfiguration

public void loadConfiguration(java.lang.String file)

createIntegrators

public void createIntegrators()