Package etomica.models.nitrogen

Class HarmonicBetaNitrogenModelPairMoleculeSequential5dofLS

java.lang.Object

etomica.simulation.Simulation

etomica.models.nitrogen.HarmonicBetaNitrogenModelPairMoleculeSequential5dofLS

public class HarmonicBetaNitrogenModelPairMoleculeSequential5dofLS
extends Simulation

Beta-phase Nitrogen Harmonic Approximation with only 5 degrees of freedom with lattice sum

Field Summary

Fields

Modifier and Type	Field	Description
protected MoleculeChildAtomAction	atomGroupActionTranslate
protected Box	box
protected CalcAnalytical2ndDerivativeNitrogen	cA2nD
protected CalcHalfAnalyticHalfNumeric2ndDerivativeNitrogen	cAN2nD
protected CoordinateDefinitionNitrogen	coordinateDef
protected FindPairMoleculeIndexBetaN2	findPair
protected boolean[][][][][]	isFoundReverse
protected Vector	lsPosition
protected int	nLayer
protected double[][][][][][][]	pairMatrix
protected P2Nitrogen	potential
protected PotentialMaster	potentialMaster
protected double	rC
protected Space	space
protected AtomActionTranslateBy	translateBy
protected double	xVecBox
protected double	yVecBox
protected double	zVecBox

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds

Constructor Summary

Constructors

Constructor	Description
HarmonicBetaNitrogenModelPairMoleculeSequential5dofLS(Space space, int numMolecule, double density, double rC)

Method Summary

Modifier and Type	Method	Description
void	constructHessianMatrix(int nCell)
double[][]	get2ndDerivative(int molec0)
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

space

protected Space space

potential

protected P2Nitrogen potential

coordinateDef

protected CoordinateDefinitionNitrogen coordinateDef

potentialMaster

protected PotentialMaster potentialMaster

pairMatrix

protected double[][][][][][][] pairMatrix

cAN2nD

protected CalcHalfAnalyticHalfNumeric2ndDerivativeNitrogen cAN2nD

cA2nD

protected CalcAnalytical2ndDerivativeNitrogen cA2nD

findPair

protected FindPairMoleculeIndexBetaN2 findPair

translateBy

protected AtomActionTranslateBy translateBy

atomGroupActionTranslate

protected MoleculeChildAtomAction atomGroupActionTranslate

lsPosition

protected Vector lsPosition

xVecBox

protected double xVecBox

yVecBox

protected double yVecBox

zVecBox

protected double zVecBox

rC

protected double rC

nLayer

protected int nLayer

isFoundReverse

protected boolean[][][][][] isFoundReverse

Constructor Detail

HarmonicBetaNitrogenModelPairMoleculeSequential5dofLS

public HarmonicBetaNitrogenModelPairMoleculeSequential5dofLS(Space space,
                                                             int numMolecule,
                                                             double density,
                                                             double rC)

Method Detail

get2ndDerivative

public double[][] get2ndDerivative(int molec0)

constructHessianMatrix

public void constructHessianMatrix(int nCell)

main

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