Package etomica.models.nitrogen

Class SimOverlapAlphaN2TP

java.lang.Object

etomica.simulation.Simulation

etomica.models.nitrogen.SimOverlapAlphaN2TP

public class SimOverlapAlphaN2TP
extends Simulation

Temperature-perturbation simulation for alpha-phase Nitrogen

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	SimOverlapAlphaN2TP.SimOverlapParam	Inner class for parameters understood by the HSMD3D 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 P2Nitrogen	potential
protected PotentialMasterListMolecular	potentialMaster
Primitive	primitive
protected PRotConstraint	pRotConstraint
protected MCMoveRotateMolecule3DN2AveCosThetaConstraint	rotate
protected SpeciesGeneral	species

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
SimOverlapAlphaN2TP(Space space, int[] nC, double density, double temperature, double[] otherTemperatures, double[] alpha, int numAlpha, double alphaSpan, long numSteps, double rcScale, double constraintAngle, boolean noRotScale)

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 SpeciesGeneral species

coordinateDef

protected CoordinateDefinitionNitrogen coordinateDef

potential

protected P2Nitrogen potential

pRotConstraint

protected PRotConstraint pRotConstraint

rotate

protected MCMoveRotateMolecule3DN2AveCosThetaConstraint rotate

Constructor Detail

SimOverlapAlphaN2TP

public SimOverlapAlphaN2TP(Space space,
                           int[] nC,
                           double density,
                           double temperature,
                           double[] otherTemperatures,
                           double[] alpha,
                           int numAlpha,
                           double alphaSpan,
                           long numSteps,
                           double rcScale,
                           double constraintAngle,
                           boolean noRotScale)

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:

SimOverlapAlphaN2TP.SimOverlapParam