Package etomica.integrator

Class IntegratorVelocityVerletRattle

java.lang.Object

etomica.integrator.Integrator

etomica.integrator.IntegratorBox

etomica.integrator.IntegratorMD

etomica.integrator.IntegratorVelocityVerletShake

etomica.integrator.IntegratorVelocityVerletRattle

All Implemented Interfaces:

BoxEventListener, SpeciesAgentManager.AgentSource

public class IntegratorVelocityVerletRattle
extends IntegratorVelocityVerletShake

Integrator implementing RATTLE algorithm.

Nested Class Summary

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

Integrator.Forcible, Integrator.Torquable

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

IntegratorMD.ThermostatType, IntegratorMD.VectorSource

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

IntegratorVelocityVerletShake.BondConstraints

Field Summary

Fields

Modifier and Type	Field	Description
protected Vector	dv

Fields inherited from class etomica.integrator.Integrator

eventManager, initialized, interval, stepCount

Fields inherited from class etomica.integrator.IntegratorBox

box, currentPotentialEnergy, isothermal, meterPE, potentialMaster, space, temperature

Fields inherited from class etomica.integrator.IntegratorMD

alwaysScaleMomenta, atomActionRandomizeVelocity, currentKineticEnergy, currentTime, integratorMC, mcSteps, meterKE, meterTemperature, momentum, nAccepted, nRejected, oldEnergy, oldPositionAgentManager, oldPotentialEnergy, random, temperatureVec, thermostat, thermostatCount, thermostatInterval, thermostatNoDrift, thermostatting, timeStep

Fields inherited from class etomica.integrator.IntegratorVelocityVerletShake

agentManager, allAtoms, dr, drOld, forceSum, maxIterations, moved, printInterval, shakeAgentManager, shakeTol, temp

Constructor Summary

Constructors

Constructor	Description
IntegratorVelocityVerletRattle(Simulation sim, PotentialMaster potentialMaster, Box box)
IntegratorVelocityVerletRattle(Simulation sim, PotentialMaster potentialMaster, IRandom random, double timeStep, double temperature, Box box)

Method Summary

Modifier and Type	Method	Description
protected void	doStepInternal()	Performs the elementary integration step, such as a molecular dynamics time step, or a Monte Carlo trial.
void	reset()	Performs superclass reset actions and recalculated currentPotentialEnergy

Methods inherited from class etomica.integrator.Integrator

doStep, getEventInterval, getEventManager, getStepCount, isInitialized, setEventInterval

Methods inherited from class etomica.integrator.IntegratorBox

getBox, getMeterPotentialEnergy, getPotentialEnergy, getPotentialMaster, getTemperature, getTemperatureDimension, isIsothermal, setBox, setMeterPotentialEnergy

Methods inherited from class etomica.integrator.IntegratorMD

boxAtomLeafIndexChanged, boxGlobalAtomLeafIndexChanged, boxMoleculeAdded, boxMoleculeIndexChanged, boxMoleculeRemoved, boxNumberMolecules, doThermostat, doThermostatInternal, getAlwaysScaleRandomizedMomenta, getCurrentTime, getHybridAcceptance, getIntegratorMC, getKineticEnergy, getMeterTemperature, getThermostat, getThermostatInterval, getTimeStep, isThermostatNoDrift, randomizeMomenta, randomizeMomentum, randomizeTotalKE, resetHybridAcceptance, resetStepCount, scaleMomenta, scaleMomenta, setAlwaysScaleRandomizedMomenta, setIntegratorMC, setIsothermal, setMeterTemperature, setTemperature, setThermostat, setThermostatInterval, setThermostatNoDrift, setTimeStep, setup, shiftMomenta

Methods inherited from class etomica.integrator.IntegratorVelocityVerletShake

getBondConstratins, getMaxIterations, getShakeAgentManager, getShakeTolerance, makeAgent, releaseAgent, setBondConstraints, setForceSum, setMaxIterations, setShakeTolerance

Methods inherited from class java.lang.Object

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

Field Detail

dv

protected final Vector dv

Constructor Detail

IntegratorVelocityVerletRattle

public IntegratorVelocityVerletRattle(Simulation sim,
                                      PotentialMaster potentialMaster,
                                      Box box)

IntegratorVelocityVerletRattle

public IntegratorVelocityVerletRattle(Simulation sim,
                                      PotentialMaster potentialMaster,
                                      IRandom random,
                                      double timeStep,
                                      double temperature,
                                      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.

Overrides:

doStepInternal in class IntegratorVelocityVerletShake

reset

public void reset()

Description copied from class: IntegratorBox

Performs superclass reset actions and recalculated currentPotentialEnergy

Overrides:

reset in class IntegratorVelocityVerletShake