Package etomica.normalmode

Class SimOverlapSoftSphereEinHarm

java.lang.Object

etomica.simulation.Simulation

etomica.normalmode.SimOverlapSoftSphereEinHarm

public class SimOverlapSoftSphereEinHarm
extends Simulation

Overlap sampling simulation whose target system has a composite energy function (soft sphere and Einstein crystal) and whose reference system is defined by (harmonically coupled) normal modes and Einstein crystal.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
protected static class	SimOverlapSoftSphereEinHarm.MeterPotentialEnergyComposite
static class	SimOverlapSoftSphereEinHarm.SimOverlapParam	Inner class for parameters understood by the HSMD3D constructor

Field Summary

Fields

Modifier and Type	Field	Description
DataPump[]	accumulatorPumps
AccumulatorVirialOverlapSingleAverage[]	accumulators
double	alphaCenter
double	alphaSpan
MCMoveAtomCoupled	atomMove
Basis	basis
Boundary	boundary
Boundary	boundaryRef
Box	box
Box	boxRef
DataSourceVirialOverlap	dsvo
IntegratorOverlap	integratorOverlap
IntegratorBox[]	integrators
double	latticeEnergy
IDataSource[]	meters
int[]	nCells
NormalModes	normalModes
int	numAlpha
PotentialMasterList	potentialMaster
PotentialMasterMonatomic	potentialMasterHarmonic
Primitive	primitive

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
SimOverlapSoftSphereEinHarm(Space _space, int numAtoms, double density, boolean slanty, double temperature, double spring, double frac, int exponent, double rc)

Method Summary

Modifier and Type	Method	Description
void	equilibrate(long initSteps)
static void	main(java.lang.String[] args)
void	setAccumulator(AccumulatorVirialOverlapSingleAverage newAccumulator, int iBox)
void	setAlphaCenter(double newAlphaCenter, double span)
void	setNumAlpha(int newNumAlpha)

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

potentialMaster

public final PotentialMasterList potentialMaster

potentialMasterHarmonic

public final PotentialMasterMonatomic potentialMasterHarmonic

latticeEnergy

public final double latticeEnergy

normalModes

public final NormalModes normalModes

integratorOverlap

public final IntegratorOverlap integratorOverlap

integrators

public IntegratorBox[] integrators

dsvo

public DataSourceVirialOverlap dsvo

box

public Box box

boxRef

public Box boxRef

boundary

public Boundary boundary

boundaryRef

public Boundary boundaryRef

nCells

public int[] nCells

basis

public Basis basis

primitive

public Primitive primitive

atomMove

public MCMoveAtomCoupled atomMove

accumulators

public AccumulatorVirialOverlapSingleAverage[] accumulators

accumulatorPumps

public DataPump[] accumulatorPumps

meters

public IDataSource[] meters

alphaCenter

public double alphaCenter

alphaSpan

public double alphaSpan

numAlpha

public int numAlpha

Constructor Detail

SimOverlapSoftSphereEinHarm

public SimOverlapSoftSphereEinHarm(Space _space,
                                   int numAtoms,
                                   double density,
                                   boolean slanty,
                                   double temperature,
                                   double spring,
                                   double frac,
                                   int exponent,
                                   double rc)

Method Detail

main

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

Parameters:

args - filename containing simulation parameters

See Also:

SimOverlapSoftSphereEinHarm.SimOverlapParam

setAlphaCenter

public void setAlphaCenter(double newAlphaCenter,
                           double span)

setAccumulator

public void setAccumulator(AccumulatorVirialOverlapSingleAverage newAccumulator,
                           int iBox)

setNumAlpha

public void setNumAlpha(int newNumAlpha)

equilibrate

public void equilibrate(long initSteps)