Package etomica.models.clathrates

Class MinimizationTIP4P

java.lang.Object

etomica.simulation.Simulation

etomica.models.clathrates.MinimizationTIP4P

public class MinimizationTIP4P
extends Simulation

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	MinimizationTIP4P.ChargeAgentSourceRPM
static class	MinimizationTIP4P.SimParams

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box
protected static double[]	initialU
protected MeterHarmonicEnergy	meterHarm
protected MeterPotentialEnergy	meterPE
protected EwaldSummation	potentialES
protected Potential2SoftSphericalLS	potentialLJLS
protected PotentialMaster	potentialMaster
protected static double	selfELJ
protected SpeciesGeneral	species

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
MinimizationTIP4P(Space space, double rCutLJ, double rCutRealES, double[] a0, int[] nC, int nBasis, boolean isIce, double kCut, java.lang.String configFile, boolean includeM)

Method Summary

Modifier and Type	Method	Description
protected static void	doTransform(IMolecule molecule, Boundary boundary, Tensor rotationTensor)
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

initialU

protected static double[] initialU

selfELJ

protected static double selfELJ

box

protected Box box

potentialMaster

protected PotentialMaster potentialMaster

species

protected SpeciesGeneral species

meterHarm

protected MeterHarmonicEnergy meterHarm

meterPE

protected MeterPotentialEnergy meterPE

potentialLJLS

protected Potential2SoftSphericalLS potentialLJLS

potentialES

protected EwaldSummation potentialES

Constructor Detail

MinimizationTIP4P

public MinimizationTIP4P(Space space,
                         double rCutLJ,
                         double rCutRealES,
                         double[] a0,
                         int[] nC,
                         int nBasis,
                         boolean isIce,
                         double kCut,
                         java.lang.String configFile,
                         boolean includeM)

Method Detail

main

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

doTransform

protected static void doTransform(IMolecule molecule,
                                  Boundary boundary,
                                  Tensor rotationTensor)