Package etomica.virial.simulations

Class SimulationVirial

java.lang.Object

etomica.simulation.Simulation

etomica.virial.simulations.SimulationVirial

Direct Known Subclasses:

SimulationVirialDiagram, SimulationVirialUmbrella

public class SimulationVirial
extends Simulation

Generic simulation using Mayer sampling to evaluate cluster integrals

Field Summary

Fields

Modifier and Type	Field	Description
AccumulatorRatioAverageCovariance	accumulator
DataPumpListener	accumulatorPump
ClusterAbstract[]	allValueClusters
BoxCluster	box
protected double	boxLength
IDataSink	dataSink
boolean	doWiggle
IntegratorMC	integrator
MCMoveBox	mcMoveReptate
MCMoveBoxStep	mcMoveRotate
MCMoveBoxStep	mcMoveTranslate
MCMoveBoxStep	mcMoveWiggle
IDataSource	meter
int[]	newSeeds
int[]	numMolecules
ClusterWeight	sampleCluster
ISpecies[]	species
double	temperature

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
SimulationVirial(Space space, ISpecies[] species, int[] nMolecules, double temperature, ClusterWeight aSampleCluster, ClusterAbstract refCluster, ClusterAbstract[] targetClusters)
SimulationVirial(Space space, ISpecies species, double temperature, ClusterWeight aSampleCluster, ClusterAbstract refCluster, ClusterAbstract[] targetClusters)
SimulationVirial(Space space, ISpecies species, double temperature, ClusterWeight aSampleCluster, ClusterAbstract refCluster, ClusterAbstract[] targetClusters, boolean doWiggle)
SimulationVirial(Space space, ISpecies species, double temperature, ClusterWeight aSampleCluster, ClusterAbstract refCluster, ClusterAbstract[] targetClusters, boolean doWiggle, int[] seeds)
SimulationVirial(Space space, SpeciesFactory speciesFactory, double temperature, ClusterWeight aSampleCluster, ClusterAbstract refCluster, ClusterAbstract[] targetClusters)	Constructor for simulation to determine the ratio between reference and target Clusters
SimulationVirial(Space space, SpeciesFactory speciesFactory, double temperature, ClusterWeight aSampleCluster, ClusterAbstract refCluster, ClusterAbstract[] targetClusters, boolean doWiggle)

Method Summary

Modifier and Type	Method	Description
Controller.ActivityHandle<?>	addEquilibration(long initSteps)
void	equilibrate(long initSteps)
IntegratorMC	getIntegrator()
void	init()
void	printResults(double refIntegral)
void	setAccumulator(IDataSink newAccumulator)
void	setAccumulatorBlockSize(long newBlockSize)
void	setBoxLength(double length)
void	setDoWiggle(boolean newDoWiggle)
void	setMeter(IDataSource newMeter)
void	setSeeds(int[] newSeeds)

Methods inherited from class java.lang.Object

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

Methods inherited from class etomica.simulation.Simulation

addBox, addSpecies, box, getBox, getBoxCount, getBoxes, getController, getEventManager, getRandom, getRandomSeeds, getSpace, getSpecies, getSpeciesCount, getSpeciesList, makeBox, makeBox, makeUniqueElementSymbol, removeBox, setRandom, species

Field Detail

meter

public IDataSource meter

accumulator

public AccumulatorRatioAverageCovariance accumulator

dataSink

public IDataSink dataSink

accumulatorPump

public DataPumpListener accumulatorPump

species

public ISpecies[] species

integrator

public IntegratorMC integrator

box

public BoxCluster box

allValueClusters

public ClusterAbstract[] allValueClusters

sampleCluster

public ClusterWeight sampleCluster

mcMoveTranslate

public MCMoveBoxStep mcMoveTranslate

mcMoveRotate

public MCMoveBoxStep mcMoveRotate

mcMoveWiggle

public MCMoveBoxStep mcMoveWiggle

mcMoveReptate

public MCMoveBox mcMoveReptate

temperature

public double temperature

doWiggle

public boolean doWiggle

newSeeds

public int[] newSeeds

numMolecules

public int[] numMolecules

boxLength

protected double boxLength

Constructor Detail

SimulationVirial

public SimulationVirial(Space space,
                        ISpecies[] species,
                        int[] nMolecules,
                        double temperature,
                        ClusterWeight aSampleCluster,
                        ClusterAbstract refCluster,
                        ClusterAbstract[] targetClusters)

SimulationVirial

public SimulationVirial(Space space,
                        SpeciesFactory speciesFactory,
                        double temperature,
                        ClusterWeight aSampleCluster,
                        ClusterAbstract refCluster,
                        ClusterAbstract[] targetClusters)

Constructor for simulation to determine the ratio between reference and target Clusters

SimulationVirial

public SimulationVirial(Space space,
                        ISpecies species,
                        double temperature,
                        ClusterWeight aSampleCluster,
                        ClusterAbstract refCluster,
                        ClusterAbstract[] targetClusters)

SimulationVirial

public SimulationVirial(Space space,
                        SpeciesFactory speciesFactory,
                        double temperature,
                        ClusterWeight aSampleCluster,
                        ClusterAbstract refCluster,
                        ClusterAbstract[] targetClusters,
                        boolean doWiggle)

SimulationVirial

public SimulationVirial(Space space,
                        ISpecies species,
                        double temperature,
                        ClusterWeight aSampleCluster,
                        ClusterAbstract refCluster,
                        ClusterAbstract[] targetClusters,
                        boolean doWiggle)

SimulationVirial

public SimulationVirial(Space space,
                        ISpecies species,
                        double temperature,
                        ClusterWeight aSampleCluster,
                        ClusterAbstract refCluster,
                        ClusterAbstract[] targetClusters,
                        boolean doWiggle,
                        int[] seeds)

Method Detail

setDoWiggle

public void setDoWiggle(boolean newDoWiggle)

setSeeds

public void setSeeds(int[] newSeeds)

setBoxLength

public void setBoxLength(double length)

init

public void init()

setMeter

public void setMeter(IDataSource newMeter)

setAccumulator

public void setAccumulator(IDataSink newAccumulator)

setAccumulatorBlockSize

public void setAccumulatorBlockSize(long newBlockSize)

equilibrate

public void equilibrate(long initSteps)

addEquilibration

public Controller.ActivityHandle<?> addEquilibration(long initSteps)

printResults

public void printResults(double refIntegral)

getIntegrator

public IntegratorMC getIntegrator()

Overrides:

getIntegrator in class Simulation

Returns:

the Simulation's primary integrator. If the controller holds multiple integrators, the first is returned. If the first integrator holds sub-integrators, the top-level integrator is still returned. This method assumes the controller holds an ActivityIntegrate. Returns null if no integrator is found.