Package etomica.freeenergy.npath

Class IntegratorImageMultistepMD

java.lang.Object

etomica.integrator.Integrator

etomica.integrator.IntegratorBox

etomica.integrator.IntegratorMD

etomica.integrator.IntegratorVelocityVerlet

etomica.freeenergy.npath.IntegratorImageMultistepMD

All Implemented Interfaces:

AtomLeafAgentManager.AgentSource<Vector>, BoxEventListener

public class IntegratorImageMultistepMD
extends IntegratorVelocityVerlet

This integrator implements velocity Verlet algorithm and Tuckerman's multi-step time step algorithm to handle propagating the spring forces.

Created by andrew on 4/30/17.

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

Field Summary

Fields

Modifier and Type	Field	Description
protected AtomSetSinglet	atomSetSinglet
protected int	numInnerSteps
protected P1ImageHarmonic	p1

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.IntegratorVelocityVerlet

agentManager, allAtoms, forceSum, pressureTensor, workTensor

Constructor Summary

Constructors

Constructor	Description
IntegratorImageMultistepMD(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	setNumInnerSteps(int numInnerSteps)
void	setP1Harmonic(P1ImageHarmonic p1)

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.IntegratorVelocityVerlet

getAgentManager, getForceSum, getPressureTensor, makeAgent, releaseAgent, reset, setForceSum

Methods inherited from class java.lang.Object

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

Field Detail

atomSetSinglet

protected final AtomSetSinglet atomSetSinglet

p1

protected P1ImageHarmonic p1

numInnerSteps

protected int numInnerSteps

Constructor Detail

IntegratorImageMultistepMD

public IntegratorImageMultistepMD(PotentialMaster potentialMaster,
                                  IRandom random,
                                  double timeStep,
                                  double temperature,
                                  Box box)

Method Detail

setP1Harmonic

public void setP1Harmonic(P1ImageHarmonic p1)

setNumInnerSteps

public void setNumInnerSteps(int numInnerSteps)

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 IntegratorVelocityVerlet