Package etomica.models.nitrogen

Class HarmonicBetaNitrogenModelPairMoleculeSequential

java.lang.Object

etomica.simulation.Simulation

etomica.models.nitrogen.HarmonicBetaNitrogenModelPairMoleculeSequential

public class HarmonicBetaNitrogenModelPairMoleculeSequential
extends Simulation

Beta-phase Nitrogen Harmonic Approximation with only 3 translational degrees of freedom

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box
protected CoordinateDefinitionNitrogen	coordinateDef
protected FindPairMoleculeIndexBetaN2	findPair
protected double[][][][][][][]	pairMatrix
protected P2Nitrogen	potential
protected PotentialMaster	potentialMaster
protected Space	space

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds

Constructor Summary

Constructors

Constructor	Description
HarmonicBetaNitrogenModelPairMoleculeSequential(Space space, int numMolecule, double density)

Method Summary

Modifier and Type	Method	Description
void	constructHessianMatrix(int nCell)
void	constructHessianMatrix(java.lang.String fname, 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

findPair

protected FindPairMoleculeIndexBetaN2 findPair

Constructor Detail

HarmonicBetaNitrogenModelPairMoleculeSequential

public HarmonicBetaNitrogenModelPairMoleculeSequential(Space space,
                                                       int numMolecule,
                                                       double density)

Method Detail

get2ndDerivative

public double[][] get2ndDerivative(int molec0)

constructHessianMatrix

public void constructHessianMatrix(java.lang.String fname,
                                   int nCell)

constructHessianMatrix

public void constructHessianMatrix(int nCell)

main

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