Package etomica.models.nitrogen

Class MinimizationBetaNitrogenModel

java.lang.Object

etomica.simulation.Simulation

etomica.models.nitrogen.MinimizationBetaNitrogenModel

public class MinimizationBetaNitrogenModel
extends Simulation

Lattice-Energy Minimization for Beta-Nitrogen Structure using gradient

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box
protected CoordinateDefinitionNitrogen	coordinateDef
protected static double[]	initialU
protected MeterHarmonicEnergy	meterHarm
protected MeterPotentialEnergy	meterPE
protected P2Nitrogen	potential
protected PotentialMasterListMolecular	potentialMaster
protected Primitive	primitive
protected Space	space
protected SpeciesGeneral	species

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds

Constructor Summary

Constructors

Constructor	Description
MinimizationBetaNitrogenModel(Space space, int[] nC, double density)

Method Summary

Modifier and Type	Method	Description
protected static void	doTransform(IMolecule molecule, IMoleculePositionDefinition posDef, Tensor rotationTensor)
static void	main(java.lang.String[] args)

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

protected Box box

space

protected Space space

potentialMaster

protected PotentialMasterListMolecular potentialMaster

potential

protected P2Nitrogen potential

coordinateDef

protected CoordinateDefinitionNitrogen coordinateDef

primitive

protected Primitive primitive

species

protected SpeciesGeneral species

meterHarm

protected MeterHarmonicEnergy meterHarm

meterPE

protected MeterPotentialEnergy meterPE

initialU

protected static double[] initialU

Constructor Detail

MinimizationBetaNitrogenModel

public MinimizationBetaNitrogenModel(Space space,
                                     int[] nC,
                                     double density)

Method Detail

main

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

doTransform

protected static void doTransform(IMolecule molecule,
                                  IMoleculePositionDefinition posDef,
                                  Tensor rotationTensor)