public class SimOverlapSoftSphere extends Simulation
Modifier and Type | Class and Description |
---|---|
static class |
SimOverlapSoftSphere.SimOverlapParam
Inner class for parameters understood by the HSMD3D constructor
|
Modifier and Type | Field and Description |
---|---|
DataPump[] |
accumulatorPumps |
AccumulatorVirialOverlapSingleAverage[] |
accumulators |
ActivityIntegrate |
activityIntegrate |
protected MCMoveAtomCoupled |
atomMove |
Basis |
basis |
Boundary |
boundaryHarmonic |
Boundary |
boundaryTarget |
IBox |
boxHarmonic |
IBox |
boxTarget |
DataSourceVirialOverlap |
dsvo |
java.lang.String |
fname |
etomica.overlap.IntegratorOverlap |
integratorOverlap |
IntegratorBox[] |
integrators |
protected double |
latticeEnergy |
protected MeterHarmonicEnergy |
meterHarmonicEnergy |
IEtomicaDataSource[] |
meters |
protected MCMoveHarmonic |
move |
int[] |
nCells |
NormalModes |
normalModes |
protected PotentialMaster |
potentialMasterTarget |
Primitive |
primitive |
Primitive |
primitiveUnitCell |
double |
refPref |
eventManager, random, seeds, space
Constructor and Description |
---|
SimOverlapSoftSphere(Space _space,
int numAtoms,
double density,
double temperature,
java.lang.String filename,
double harmonicFudge,
int exponent) |
Modifier and Type | Method and Description |
---|---|
void |
equilibrate(java.lang.String fileName,
long initSteps) |
void |
initRefPref(java.lang.String fileName,
long initSteps) |
static void |
main(java.lang.String[] args) |
void |
setAccumulator(AccumulatorVirialOverlapSingleAverage newAccumulator,
int iBox) |
void |
setRefPref(double newRefPref) |
void |
setRefPref(double refPrefCenter,
double span) |
addBox, addSpecies, atomTypeAddedNotify, atomTypeRemovedNotify, getBox, getBoxCount, getController, getEventManager, getIntegrator, getRandom, getRandomSeeds, getSpace, getSpecies, getSpeciesCount, makeUniqueElementSymbol, removeBox, removeSpecies, setRandom
public etomica.overlap.IntegratorOverlap integratorOverlap
public DataSourceVirialOverlap dsvo
public IntegratorBox[] integrators
public ActivityIntegrate activityIntegrate
public IBox boxTarget
public IBox boxHarmonic
public Boundary boundaryTarget
public Boundary boundaryHarmonic
public int[] nCells
public Basis basis
public NormalModes normalModes
public Primitive primitive
public Primitive primitiveUnitCell
public double refPref
public AccumulatorVirialOverlapSingleAverage[] accumulators
public DataPump[] accumulatorPumps
public IEtomicaDataSource[] meters
public java.lang.String fname
protected MCMoveHarmonic move
protected MCMoveAtomCoupled atomMove
protected PotentialMaster potentialMasterTarget
protected MeterHarmonicEnergy meterHarmonicEnergy
protected double latticeEnergy
public SimOverlapSoftSphere(Space _space, int numAtoms, double density, double temperature, java.lang.String filename, double harmonicFudge, int exponent)
public void setRefPref(double refPrefCenter, double span)
public void setAccumulator(AccumulatorVirialOverlapSingleAverage newAccumulator, int iBox)
public void setRefPref(double newRefPref)
public void initRefPref(java.lang.String fileName, long initSteps)
public void equilibrate(java.lang.String fileName, long initSteps)
public static void main(java.lang.String[] args)
args
- filename containing simulation parametersSimOverlapSoftSphere.SimOverlapParam