Package etomica.normalmode

Class IntegratorHardMDMC

java.lang.Object

etomica.integrator.Integrator

etomica.integrator.IntegratorBox

etomica.integrator.IntegratorMD

etomica.integrator.IntegratorHard

etomica.normalmode.IntegratorHardMDMC

All Implemented Interfaces:

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

public class IntegratorHardMDMC
extends IntegratorHard

Custom DMD integrator that handles hybrid simulations with insertion/deletions.

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 java.util.List<IAction>	thermostatActions

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
IntegratorHardMDMC(Simulation sim, PotentialMaster potentialMaster, Box box)

Method Summary

Modifier and Type	Method	Description
void	addThermostatAction(IAction a)
void	doThermostat()	Invokes thermostat, modifying velocities according to specified temperature and algorithm of thermostat specified via setThermostat.
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.IntegratorHard

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

Methods inherited from class etomica.integrator.IntegratorMD

boxAtomLeafIndexChanged, boxGlobalAtomLeafIndexChanged, boxMoleculeIndexChanged, boxMoleculeRemoved, boxNumberMolecules, 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

thermostatActions

protected java.util.List<IAction> thermostatActions

Constructor Detail

IntegratorHardMDMC

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

Method Detail

addThermostatAction

public void addThermostatAction(IAction a)

reset

public void reset()

Description copied from class: IntegratorBox

Performs superclass reset actions and recalculated currentPotentialEnergy

Overrides:

reset in class IntegratorHard

doThermostat

public void doThermostat()

Description copied from class: IntegratorMD

Invokes thermostat, modifying velocities according to specified temperature and algorithm of thermostat specified via setThermostat.

Overrides:

doThermostat in class IntegratorMD