Package etomica.models.nitrogen

Class MinimizeGammaNitrogenLatticeParameter

java.lang.Object

etomica.simulation.Simulation

etomica.models.nitrogen.MinimizeGammaNitrogenLatticeParameter

public class MinimizeGammaNitrogenLatticeParameter
extends Simulation

Determine c/a ratio for tetragonal unit cell that minimizes the lattice energy of gamma-N2 crystal structure

gamma-N2 crystal Structure

Field Summary

Fields

Modifier and Type	Field	Description
protected double	a
protected Box	box
protected double	c
protected CoordinateDefinitionNitrogen	coordinateDef
protected double	density
protected double	latticeEnergy
protected int	nCell
protected int	numMolecule
protected PotentialMolecular	potential
protected PotentialMaster	potentialMaster
protected Space	space
protected SpeciesGeneral	species

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds

Constructor Summary

Constructors

Constructor	Description
MinimizeGammaNitrogenLatticeParameter(Space space, int numMolecule, double density, double ratio)

Method Summary

Modifier and Type	Method	Description
double	findOptRatio(double minRatio, double maxRatio)
double	getA()
double	getC()
double	getLatticeEnergy()
static void	main(java.lang.String[] args)
void	setRatio(double ratio, double density)

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

a

protected double a

c

protected double c

latticeEnergy

protected double latticeEnergy

box

protected Box box

space

protected Space space

numMolecule

protected int numMolecule

density

protected double density

nCell

protected int nCell

potentialMaster

protected PotentialMaster potentialMaster

potential

protected PotentialMolecular potential

coordinateDef

protected CoordinateDefinitionNitrogen coordinateDef

species

protected SpeciesGeneral species

Constructor Detail

MinimizeGammaNitrogenLatticeParameter

public MinimizeGammaNitrogenLatticeParameter(Space space,
                                             int numMolecule,
                                             double density,
                                             double ratio)

Method Detail

main

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

setRatio

public void setRatio(double ratio,
                     double density)

findOptRatio

public double findOptRatio(double minRatio,
                           double maxRatio)

getA

public double getA()

getC

public double getC()

getLatticeEnergy

public double getLatticeEnergy()