Package etomica.models.nitrogen

Class MinimizeBetaNitrogenLatticeParameterFromFile

java.lang.Object

etomica.simulation.Simulation

etomica.models.nitrogen.MinimizeBetaNitrogenLatticeParameterFromFile

public class MinimizeBetaNitrogenLatticeParameterFromFile
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.

Field Summary

Fields

Modifier and Type	Field	Description
protected double	aDim
protected double[]	allValue
protected Boundary	boundary
protected Box	box
protected Vector[]	boxDim
protected double	cDim
protected CoordinateDefinitionNitrogen	coordinateDefinition
protected double	density
protected double[]	energy
protected double	initLat
protected double	latticeEnergy
protected MeterPotentialEnergy	meterPotential
protected int[]	nC
protected int	numMolecule
protected double[]	parameters
protected PotentialMaster	potentialMaster
protected Primitive	primitive
protected Space	space
protected SpeciesGeneral	species

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds

Constructor Summary

Constructors

Constructor	Description
MinimizeBetaNitrogenLatticeParameterFromFile(Space space, int[] nC, double density, double[] u)

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

coordinateDefinition

protected CoordinateDefinitionNitrogen coordinateDefinition

meterPotential

protected MeterPotentialEnergy meterPotential

potentialMaster

protected PotentialMaster potentialMaster

box

protected Box box

species

protected SpeciesGeneral species

density

protected double density

space

protected Space space

primitive

protected Primitive primitive

boundary

protected Boundary boundary

boxDim

protected Vector[] boxDim

aDim

protected double aDim

cDim

protected double cDim

parameters

protected double[] parameters

nC

protected int[] nC

energy

protected double[] energy

allValue

protected double[] allValue

initLat

protected double initLat

latticeEnergy

protected double latticeEnergy

numMolecule

protected int numMolecule

Constructor Detail

MinimizeBetaNitrogenLatticeParameterFromFile

public MinimizeBetaNitrogenLatticeParameterFromFile(Space space,
                                                    int[] nC,
                                                    double density,
                                                    double[] u)

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)