Package etomica.osmoticvirial

Class AshtonWildingOsmoticVirial

java.lang.Object

etomica.simulation.Simulation

etomica.osmoticvirial.AshtonWildingOsmoticVirial

public class AshtonWildingOsmoticVirial
extends Simulation

Implements Ashton and Wilding method for calculation of osmotic virial coefficient (B2, B3) for Hard-Sphere model as described in the paper DOI: 10.1063/1.4883718.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	AshtonWildingOsmoticVirial.simParams

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box
protected IntegratorMC	integrator
protected MCMoveAtom	mcMoveAtom
protected MCMoveGeometricCluster	mcMoveGeometricCluster
protected MCMoveInsertDelete	mcMoveInsertDelete
protected Potential2	potential1
protected Potential2	potential12
protected Potential2	potential2
protected SpeciesGeneral	species1
protected SpeciesGeneral	species2

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
AshtonWildingOsmoticVirial(int numAtoms, double vf, double q, boolean computeIdeal, double L, double GCfreq, boolean graphics)

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

protected Box box

potential1

protected Potential2 potential1

potential2

protected Potential2 potential2

potential12

protected Potential2 potential12

integrator

protected IntegratorMC integrator

mcMoveAtom

protected MCMoveAtom mcMoveAtom

mcMoveInsertDelete

protected MCMoveInsertDelete mcMoveInsertDelete

mcMoveGeometricCluster

protected MCMoveGeometricCluster mcMoveGeometricCluster

species1

protected SpeciesGeneral species1

species2

protected SpeciesGeneral species2

Constructor Detail

AshtonWildingOsmoticVirial

public AshtonWildingOsmoticVirial(int numAtoms,
                                  double vf,
                                  double q,
                                  boolean computeIdeal,
                                  double L,
                                  double GCfreq,
                                  boolean graphics)

Parameters:

numAtoms - no. of solute atoms in the box

vf - reservoir volume fraction of solvent

q - size of solvent divided by size of solute

computeIdeal - whether to compute histograms for ideal gas

Method Detail

main

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

Throws:

java.io.IOException