Package etomica.osmoticvirial

Class AshtonWildingVirial

java.lang.Object

etomica.simulation.Simulation

etomica.osmoticvirial.AshtonWildingVirial

public class AshtonWildingVirial
extends Simulation

Implements Ashton and Wilding method for calculation of gas virial coefficients (B2, B3) for Hard-Sphere model as described in the paper DOI: 10.1063/1.4883718. Also calculates B2, B3 for depletion potential separately.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	AshtonWildingVirial.simParams

Field Summary

Fields

Modifier and Type	Field	Description
Box	box
IntegratorMC	integrator
MCMoveAtom	mcMoveAtom
Potential2	potential1
SpeciesGeneral	species1

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
AshtonWildingVirial(int numAtoms, double density, boolean computeIdeal, boolean computeDepletion)

Method Summary

Modifier and Type	Method	Description
static void	main(java.lang.String[] args)

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, getIntegrator, getRandom, getRandomSeeds, getSpace, getSpecies, getSpeciesCount, getSpeciesList, makeBox, makeBox, makeUniqueElementSymbol, removeBox, setRandom, species

Field Detail

box

public Box box

potential1

public Potential2 potential1

integrator

public IntegratorMC integrator

mcMoveAtom

public MCMoveAtom mcMoveAtom

species1

public SpeciesGeneral species1

Constructor Detail

AshtonWildingVirial

public AshtonWildingVirial(int numAtoms,
                           double density,
                           boolean computeIdeal,
                           boolean computeDepletion)

Parameters:

numAtoms - number of atoms in the box

density - density of the box

computeIdeal - whether to compute histograms for ideal gas

computeDepletion - whether to compute B2, B3 for depletion potential

Method Detail

main

public static void main(java.lang.String[] args)