Package etomica.modules.pistoncylinder

Class IntegratorHardPiston

java.lang.Object

etomica.integrator.Integrator

etomica.integrator.IntegratorBox

etomica.integrator.IntegratorMD

etomica.integrator.IntegratorHard

etomica.modules.pistoncylinder.IntegratorHardPiston

All Implemented Interfaces:

AtomLeafAgentManager.AgentSource<IntegratorHard.Agent>, BoxEventListener, INeighborListListener

public class IntegratorHardPiston
extends IntegratorHard

Integrator for DMD with a piston (P1HardMovingBoundary)

Nested Class Summary

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

Integrator.Forcible, Integrator.Torquable

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

IntegratorHard.Agent, IntegratorHard.CollisionHandlerUp, IntegratorHard.CollisionListener

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

IntegratorMD.ThermostatType, IntegratorMD.VectorSource

Field Summary

Fields

Modifier and Type	Field	Description
protected AtomSetSinglet	atomSetSinglet

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.IntegratorHard

agentManager, collisionTimeStep, downList, eventList, listToUpdate, upList

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

Constructor Summary

Constructors

Constructor	Description
IntegratorHardPiston(Simulation sim, PotentialMaster potentialMaster, P1HardMovingBoundary potentialWrapper, Box box)

Method Summary

Modifier and Type	Method	Description
void	advanceAcrossTimeStep(double tStep)	Advances all atom coordinates by tStep, without any intervening collisions.
protected void	doStepInternal()	Steps all atoms across time interval timeStep, handling all intervening collisions.
void	pistonUpdateRequested()
void	reset()	Performs superclass reset actions and recalculated currentPotentialEnergy
void	resetPiston()
void	updateAtom(IAtom a)	updates collision time for a single atom (and any atom that might a collision with the atom)
void	updatePiston()	recalculate collision times for all atoms with the wall/piston

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.IntegratorHard

addCollisionListener, boxMoleculeAdded, getCollisionCount, getLastColliderAgent, getNullPotential, makeAgent, neighborListNeighborsUpdated, processReverseList, randomizeMomenta, randomizeMomentum, randomizeTotalKE, releaseAgent, removeCollisionListener, resetStepCount, scaleMomenta, setNullPotential, setTemperature, updateAtoms

Methods inherited from class etomica.integrator.IntegratorMD

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

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

Constructor Detail

IntegratorHardPiston

public IntegratorHardPiston(Simulation sim,
                            PotentialMaster potentialMaster,
                            P1HardMovingBoundary potentialWrapper,
                            Box box)

Parameters:

potentialMaster -

potentialMaster - Potential between piston and every atom in the box

Method Detail

resetPiston

public void resetPiston()

doStepInternal

protected void doStepInternal()

Description copied from class: IntegratorHard

Steps all atoms across time interval timeStep, handling all intervening collisions.

Overrides:

doStepInternal in class IntegratorHard

updateAtom

public void updateAtom(IAtom a)

Description copied from class: IntegratorHard

updates collision time for a single atom (and any atom that might a collision with the atom)

Overrides:

updateAtom in class IntegratorHard

reset

public void reset()

Description copied from class: IntegratorBox

Performs superclass reset actions and recalculated currentPotentialEnergy

Overrides:

reset in class IntegratorHard

updatePiston

public void updatePiston()

recalculate collision times for all atoms with the wall/piston

advanceAcrossTimeStep

public void advanceAcrossTimeStep(double tStep)

Description copied from class: IntegratorHard

Advances all atom coordinates by tStep, without any intervening collisions. Uses free-flight kinematics.

Overrides:

advanceAcrossTimeStep in class IntegratorHard

pistonUpdateRequested

public void pistonUpdateRequested()