Package etomica.models.clathrates

Class ProtonDisorderGenerator

java.lang.Object

etomica.simulation.Simulation

etomica.models.clathrates.ProtonDisorderGenerator

public class ProtonDisorderGenerator
extends Simulation

Implementation of Buch's algorithm for proton disorder.

Buch, V.; Sandler, P.; Sadlej, J. Simulations of H2O Solid, Liquid, and Clusters, with an Emphasis on Ferroelectric Ordering Transition in Hexagonal Ice. J. Phys. Chem. B 1998, 102, 8641−8653.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	ProtonDisorderGenerator.SimParams

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box
protected Box	boxO
protected EwaldSummation	potentialES
protected Potential2SoftSpherical	potentialLJ
protected PotentialMaster	potentialMaster
protected SpeciesGeneral	species
protected SpeciesGeneral	speciesO

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
ProtonDisorderGenerator(Space space, java.lang.String configFile, int nBasis, int[] nC, double[] a0, boolean isIce, int numMolecule, double rCutRealES, double kCut)

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

boxO

protected Box boxO

box

protected Box box

speciesO

protected SpeciesGeneral speciesO

species

protected SpeciesGeneral species

potentialLJ

protected Potential2SoftSpherical potentialLJ

potentialES

protected EwaldSummation potentialES

potentialMaster

protected PotentialMaster potentialMaster

Constructor Detail

ProtonDisorderGenerator

public ProtonDisorderGenerator(Space space,
                               java.lang.String configFile,
                               int nBasis,
                               int[] nC,
                               double[] a0,
                               boolean isIce,
                               int numMolecule,
                               double rCutRealES,
                               double kCut)

Method Detail

main

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