Package etomica.interfacial

Class IntegratorFixedWall

java.lang.Object

etomica.integrator.Integrator

etomica.integrator.IntegratorBox

etomica.integrator.IntegratorMD

etomica.integrator.IntegratorVelocityVerlet

etomica.interfacial.IntegratorFixedWall

All Implemented Interfaces:

AtomLeafAgentManager.AgentSource<Vector>, BoxEventListener

public class IntegratorFixedWall
extends IntegratorVelocityVerlet

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 FixedWall	fixedWall

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

Method Summary

Modifier and Type	Method	Description
void	randomizeMomenta()	Randomizes the velocities of all atoms in the box using values chosen from a Maxwell-Boltzmann distribution, as in the Andersen thermostat.
void	setFixedWall(FixedWall fixedWall)

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, randomizeMomentum, randomizeTotalKE, resetHybridAcceptance, resetStepCount, scaleMomenta, scaleMomenta, setAlwaysScaleRandomizedMomenta, setIntegratorMC, setIsothermal, setMeterTemperature, setTemperature, setThermostat, setThermostatInterval, setThermostatNoDrift, setTimeStep, setup, shiftMomenta

Methods inherited from class etomica.integrator.IntegratorVelocityVerlet

doStepInternal, 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

fixedWall

protected FixedWall fixedWall

Constructor Detail

IntegratorFixedWall

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

Method Detail

setFixedWall

public void setFixedWall(FixedWall fixedWall)

randomizeMomenta

public void randomizeMomenta()

Description copied from class: IntegratorMD

Randomizes the velocities of all atoms in the box using values chosen from a Maxwell-Boltzmann distribution, as in the Andersen thermostat. Does not reset or otherwise updated integrator for new velocities (some integrators, e.g. IntegratorHard, will need to be reset after calling this method).

Overrides:

randomizeMomenta in class IntegratorMD