Package etomica.models.nitrogen

Class SimOverlapBetaN2RPScaling

java.lang.Object

etomica.simulation.Simulation

etomica.models.nitrogen.SimOverlapBetaN2RPScaling

public class SimOverlapBetaN2RPScaling
extends Simulation

rotational-perturbation simulation for beta-phase Nitrogen with angle scaling however, one can set parameter "doScaling" to FALSE if scaling not desirable

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	SimOverlapBetaN2RPScaling.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
MeterTargetRPMolecule	meter
protected P2Nitrogen	potential
protected PotentialMasterListMolecular	potentialMaster
Primitive	primitive
protected PRotConstraint	pRotConstraint
protected SpeciesGeneral	species

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
SimOverlapBetaN2RPScaling(Space space, int numMolecules, double density, double temperature, double[] otherAngles, double[] alpha, int numAlpha, double alphaSpan, long numSteps, double angle, boolean doScaling)

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 MeterTargetRPMolecule 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

Constructor Detail

SimOverlapBetaN2RPScaling

public SimOverlapBetaN2RPScaling(Space space,
                                 int numMolecules,
                                 double density,
                                 double temperature,
                                 double[] otherAngles,
                                 double[] alpha,
                                 int numAlpha,
                                 double alphaSpan,
                                 long numSteps,
                                 double angle,
                                 boolean doScaling)

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:

SimOverlapBetaN2RPScaling.SimOverlapParam