Package etomica.models.nitrogen

Class SimDirectBetaN2RPInitPert

java.lang.Object

etomica.simulation.Simulation

etomica.models.nitrogen.SimDirectBetaN2RPInitPert

public class SimDirectBetaN2RPInitPert
extends Simulation

Direct Sampling for Rotational Perturbation from NO rotational energy to constraint-angle rotational energy

Field Summary

Fields

Modifier and Type	Field	Description
protected AccumulatorAverageFixed	boltzmannAverage
protected Box	box

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
SimDirectBetaN2RPInitPert(Space space, int numMolecules, double density, double temperature, double angle, long numSteps)

Method Summary

Modifier and Type	Method	Description
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

boltzmannAverage

protected AccumulatorAverageFixed boltzmannAverage

box

protected Box box

Constructor Detail

SimDirectBetaN2RPInitPert

public SimDirectBetaN2RPInitPert(Space space,
                                 int numMolecules,
                                 double density,
                                 double temperature,
                                 double angle,
                                 long numSteps)

Method Detail

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