Package etomica.models.nitrogen

Class MinimizeBetaNitrogenLatticeParameterLSFromFile

java.lang.Object

etomica.simulation.Simulation

etomica.models.nitrogen.MinimizeBetaNitrogenLatticeParameterLSFromFile

public class MinimizeBetaNitrogenLatticeParameterLSFromFile
extends Simulation

This class is written to minimize the lattice energy of the beta-phase Nitrogen, which has HCP packing with 2 basis atoms using line minimization The varying parameters are: unit cell A: molecule 1 (u[0] through u[4]) and molecule 2 (u[5] through u[9]) unit cell B: molecule 1 (u[0] through u[4]) and molecule 2 (u[5] through u[9]) - 3 translational + 2 rotational There are total of 20 degrees of freedom. with lattice sum

Field Summary

Fields

Modifier and Type	Field	Description
protected double[]	allValue
protected Basis	basis
protected Box	box
protected CoordinateDefinitionNitrogen	coordinateDef
protected double	density
protected double[]	energy
protected Box	ghostBox
protected double	latticeEnergy
protected int[]	nC
protected int	nLayer
protected double[]	parameters
protected P2Nitrogen	potential
protected Primitive	primitive
protected Space	space
protected SpeciesN2	species

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds

Constructor Summary

Constructors

Constructor	Description
MinimizeBetaNitrogenLatticeParameterLSFromFile(Space space, double density, double[] u, double rC)

Method Summary

Modifier and Type	Method	Description
void	doFindMinimum(double[] minVal, double[] maxVal, double[] parameter)
double	findOptParameter(double min, double max, double[] param, int iVar)
double	getEnergy(double[] u)
double	getLatticeEnergy()
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

coordinateDef

protected CoordinateDefinitionNitrogen coordinateDef

potential

protected P2Nitrogen potential

box

protected Box box

ghostBox

protected Box ghostBox

species

protected SpeciesN2 species

density

protected double density

basis

protected Basis basis

space

protected Space space

primitive

protected Primitive primitive

parameters

protected double[] parameters

nC

protected int[] nC

energy

protected double[] energy

allValue

protected double[] allValue

nLayer

protected int nLayer

latticeEnergy

protected double latticeEnergy

Constructor Detail

MinimizeBetaNitrogenLatticeParameterLSFromFile

public MinimizeBetaNitrogenLatticeParameterLSFromFile(Space space,
                                                      double density,
                                                      double[] u,
                                                      double rC)

Method Detail

getEnergy

public double getEnergy(double[] u)

doFindMinimum

public void doFindMinimum(double[] minVal,
                          double[] maxVal,
                          double[] parameter)

findOptParameter

public double findOptParameter(double min,
                               double max,
                               double[] param,
                               int iVar)

getLatticeEnergy

public double getLatticeEnergy()

main

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