Package etomica.normalmode

Class MinimizeHCP

java.lang.Object

etomica.simulation.Simulation

etomica.normalmode.MinimizeHCP

public class MinimizeHCP
extends Simulation

Determines c/a ratio of primitive vector lengths corresponding to the minimum energy HCP structure.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	MinimizeHCP.SimOverlapParam	Inner class for parameters understood by the HSMD3D constructor

Field Summary

Fields

Modifier and Type	Field	Description
Box	box
double	density
int	numMolecules
PotentialMaster	potentialMaster

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
MinimizeHCP(Space _space, int numAtoms, double density, int exponent, double rc, double initC)

Method Summary

Modifier and Type	Method	Description
double	findcf(double initC, double maxcf, double mincf)
static void	main(java.lang.String[] args)
void	setC(double newC, 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

box

public final Box box

potentialMaster

public final PotentialMaster potentialMaster

density

public final double density

numMolecules

public final int numMolecules

Constructor Detail

MinimizeHCP

public MinimizeHCP(Space _space,
                   int numAtoms,
                   double density,
                   int exponent,
                   double rc,
                   double initC)

Method Detail

main

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

Parameters:

args - filename containing simulation parameters

See Also:

MinimizeHCP.SimOverlapParam

setC

public void setC(double newC,
                 double density)

findcf

public double findcf(double initC,
                     double maxcf,
                     double mincf)