Package etomica.models.nitrogen

Class MinimizationBetaNitrogenModelLS

java.lang.Object

etomica.simulation.Simulation

etomica.models.nitrogen.MinimizationBetaNitrogenModelLS

public class MinimizationBetaNitrogenModelLS
extends Simulation

Lattice-Energy Minimization for Beta-Nitrogen Structure using gradient with lattice sum

Field Summary

Fields

Modifier and Type	Field	Description
protected MoleculeChildAtomAction	atomGroupAction
protected MoleculeChildAtomAction	atomGroupActionTranslate
protected Basis	basis
protected Box	box
protected Vector[]	boxVec
protected CoordinateDefinitionNitrogen	coordinateDef
protected double	density
protected Box	ghostBox
protected double	initialLatticeEnergy
protected Vector	lsPosition
protected int	nLayer
protected P2Nitrogen	potential
protected Primitive	primitive
protected double	rC
protected Space	space
protected SpeciesN2	species
protected AtomActionTranslateBy	translateBy
protected double[]	u
protected double	xVecBox
protected double	yVecBox
protected double	zVecBox

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds

Constructor Summary

Constructors

Constructor	Description
MinimizationBetaNitrogenModelLS(Space space, double density, double rC)

Method Summary

Modifier and Type	Method	Description
protected static void	doTransform(IMolecule molecule, IMoleculePositionDefinition posDef, Tensor rotationTensor)
double	getEnergy(double[] u)
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

ghostBox

protected Box ghostBox

space

protected Space space

potential

protected P2Nitrogen potential

coordinateDef

protected CoordinateDefinitionNitrogen coordinateDef

primitive

protected Primitive primitive

species

protected SpeciesN2 species

basis

protected Basis basis

u

protected double[] u

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

density

protected double density

boxVec

protected Vector[] boxVec

nLayer

protected int nLayer

atomGroupAction

protected MoleculeChildAtomAction atomGroupAction

initialLatticeEnergy

protected double initialLatticeEnergy

Constructor Detail

MinimizationBetaNitrogenModelLS

public MinimizationBetaNitrogenModelLS(Space space,
                                       double density,
                                       double rC)

Method Detail

getEnergy

public double getEnergy(double[] u)

main

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

doTransform

protected static void doTransform(IMolecule molecule,
                                  IMoleculePositionDefinition posDef,
                                  Tensor rotationTensor)