Package etomica.models.nitrogen

Class SimOverlapDisorderedAlphaN2TP

java.lang.Object

etomica.simulation.Simulation

etomica.models.nitrogen.SimOverlapDisorderedAlphaN2TP

public class SimOverlapDisorderedAlphaN2TP
extends Simulation

Temperature-perturbation simulation for disordered alpha-phase Nitrogen

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	SimOverlapDisorderedAlphaN2TP.SimOverlapParam	Inner class for parameters understood by the SimOverlapBetaN2TP constructor

Field Summary

Fields

Modifier and Type	Field	Description
AccumulatorAverageFixed	accumulator
DataPumpListener	accumulatorPump
Box	box
protected CoordinateDefinitionNitrogen	coordinateDef
IntegratorMC	integrator
protected double	latticeEnergy
MeterTargetTPMolecule	meter
protected MCMoveMoleculeCoupled	move
protected P2Nitrogen	potential
protected PotentialMasterListMolecular	potentialMaster
Primitive	primitive
protected MCMoveRotateMolecule3D	rotate
protected SpeciesN2	species

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
SimOverlapDisorderedAlphaN2TP(Space space, int numMolecules, double density, double temperature, double[] otherTemperatures, double[] alpha, int numAlpha, double alphaSpan, long numSteps, boolean isBeta, boolean isBetaHCP, double rcScale)

Method Summary

Modifier and Type	Method	Description
void	initialize(long initSteps)
void	initializeConfigFromFile(java.lang.String fname)
static void	main(java.lang.String[] args)
void	writeConfiguration(java.lang.String fname)

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

integrator

public IntegratorMC integrator

box

public Box box

primitive

public Primitive primitive

accumulator

public AccumulatorAverageFixed accumulator

accumulatorPump

public DataPumpListener accumulatorPump

meter

public MeterTargetTPMolecule meter

potentialMaster

protected PotentialMasterListMolecular potentialMaster

latticeEnergy

protected double latticeEnergy

species

protected SpeciesN2 species

coordinateDef

protected CoordinateDefinitionNitrogen coordinateDef

potential

protected P2Nitrogen potential

rotate

protected MCMoveRotateMolecule3D rotate

move

protected MCMoveMoleculeCoupled move

Constructor Detail

SimOverlapDisorderedAlphaN2TP

public SimOverlapDisorderedAlphaN2TP(Space space,
                                     int numMolecules,
                                     double density,
                                     double temperature,
                                     double[] otherTemperatures,
                                     double[] alpha,
                                     int numAlpha,
                                     double alphaSpan,
                                     long numSteps,
                                     boolean isBeta,
                                     boolean isBetaHCP,
                                     double rcScale)

Method Detail

initialize

public void initialize(long initSteps)

initializeConfigFromFile

public void initializeConfigFromFile(java.lang.String fname)

writeConfiguration

public void writeConfiguration(java.lang.String fname)

main

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

Parameters:

args - filename containing simulation parameters

See Also:

SimOverlapDisorderedAlphaN2TP.SimOverlapParam