Package etomica.nbr

Class PotentialMasterHybrid

java.lang.Object

etomica.potential.PotentialMaster

etomica.nbr.PotentialMasterNbr

etomica.nbr.PotentialMasterHybrid

public class PotentialMasterHybrid
extends PotentialMasterNbr

PotentialMaster that uses both neighbor-cell iteration and cell-list iteration. This is needed by simulations that employ both Monte Carlo and molecular dynamics integration steps, alternately as the simulation proceeds. See DCVGCMD simulation module for an example.

Nested Class Summary

Nested classes/interfaces inherited from class etomica.potential.PotentialMaster

PotentialMaster.AtomIterator0, PotentialMaster.MoleculeIterator0, PotentialMaster.PotentialLinker

Field Summary

Fields inherited from class etomica.potential.PotentialMaster

enabled, isPotentialHard, iteratorFactory, lrcMaster, potentialList

Fields inherited from class etomica.nbr.PotentialMasterNbr

criteria, criteria1Body, potentials0body, rangedPotentials, rangedPotentials1Body, simulation

Constructor Summary

Constructors

Constructor	Description
PotentialMasterHybrid(Simulation sim, double range, Space _space)

Method Summary

Modifier and Type	Method	Description
void	addPotential(IPotentialMolecular potential, ISpecies[] species)	Indicates to the PotentialMaster that the given potential should apply to the specified species.
protected void	addRangedPotentialForTypes(IPotentialAtomic potential, AtomType[] atomTypes)
void	calculate(Box box, IteratorDirective id, PotentialCalculation pc)	Overrides superclass method to enable direct neighbor-list iteration instead of iteration via species/potential hierarchy.
BoxCellManager	getBoxCellManager(Box box)
double	getCellRange()
NeighborCellManager	getNbrCellManager(Box box)
NeighborListManager	getNeighborManager(Box box)
PotentialMasterCell	getPotentialMasterCell()
PotentialMasterList	getPotentialMasterList()
double	getRange()
PotentialGroup	makePotentialGroup(int nBody)	Returns an nBody PotentialGroup appropriate for this type of PotentialMaster.
void	potentialAddedNotify(IPotentialAtomic subPotential, PotentialGroup pGroup)	Notifies the PotentialMaster that the sub-potential has been added to the given PotentialGroup, which is associated (but not necessarily held by) this PotentialMaster.
void	removePotential(IPotentialAtomic potential)	Removes given potential from the group.
void	setCellRange(int newRange)
void	setRange(double newRange)
void	setUseNbrLists(boolean flag)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Methods inherited from class etomica.potential.PotentialMaster

addPotential, addPotential, getPotential, getPotentials, getSpecies, isEnabled, isEnabled, isEnabled, isPotentialHard, lrcMaster, removePotential, setEnabled, setEnabled, setEnabled, setPotentialHard

Methods inherited from class etomica.nbr.PotentialMasterNbr

getCriteria, getCriteria1Body, getCriterion, getIntraPotentials, getRangedPotentials, getRangedPotentials, getRangedPotentials1Body, setBoxForCriteria, setBoxForPotentials, setCriterion, setCriterion1Body

Constructor Detail

PotentialMasterHybrid

public PotentialMasterHybrid(Simulation sim,
                             double range,
                             Space _space)

Method Detail

makePotentialGroup

public PotentialGroup makePotentialGroup(int nBody)

Description copied from class: PotentialMaster

Returns an nBody PotentialGroup appropriate for this type of PotentialMaster.

Overrides:

makePotentialGroup in class PotentialMasterNbr

getPotentialMasterList

public PotentialMasterList getPotentialMasterList()

getPotentialMasterCell

public PotentialMasterCell getPotentialMasterCell()

calculate

public void calculate(Box box,
                      IteratorDirective id,
                      PotentialCalculation pc)

Overrides superclass method to enable direct neighbor-list iteration instead of iteration via species/potential hierarchy. If no target atoms are specified in directive, neighborlist iteration is begun with speciesMaster of box, and repeated recursively down species hierarchy; if one atom is specified, neighborlist iteration is performed on it and down species hierarchy from it; if two or more atoms are specified, superclass method is invoked.

Overrides:

calculate in class PotentialMaster

getCellRange

public double getCellRange()

setCellRange

public void setCellRange(int newRange)

getRange

public double getRange()

setRange

public void setRange(double newRange)

getNbrCellManager

public NeighborCellManager getNbrCellManager(Box box)

setUseNbrLists

public void setUseNbrLists(boolean flag)

addPotential

public void addPotential(IPotentialMolecular potential,
                         ISpecies[] species)

Description copied from class: PotentialMaster

Indicates to the PotentialMaster that the given potential should apply to the specified species. Exception is thrown if the potential.nBody() value is different from the length of the species array. Thus, for example, if giving a 2-body potential, then the array should contain exactly two species; the species may refer to the same instance (appropriate for an intra-species potential, defining the interactions between molecules of the same species).

Overrides:

addPotential in class PotentialMasterNbr

addRangedPotentialForTypes

protected void addRangedPotentialForTypes(IPotentialAtomic potential,
                                          AtomType[] atomTypes)

Overrides:

addRangedPotentialForTypes in class PotentialMasterNbr

potentialAddedNotify

public void potentialAddedNotify(IPotentialAtomic subPotential,
                                 PotentialGroup pGroup)

Description copied from class: PotentialMaster

Notifies the PotentialMaster that the sub-potential has been added to the given PotentialGroup, which is associated (but not necessarily held by) this PotentialMaster. This method is called by PotentialGroup and should not be called in other circumstances.

Overrides:

potentialAddedNotify in class PotentialMasterNbr

getNeighborManager

public NeighborListManager getNeighborManager(Box box)

removePotential

public void removePotential(IPotentialAtomic potential)

Description copied from class: PotentialMaster

Removes given potential from the group. No error is generated if potential is not in group.

Overrides:

removePotential in class PotentialMasterNbr

getBoxCellManager

public BoxCellManager getBoxCellManager(Box box)

Specified by:

getBoxCellManager in class PotentialMasterNbr