Package etomica.nbr.cell

Class PotentialMasterCellMixed

java.lang.Object

etomica.potential.PotentialMaster

etomica.nbr.PotentialMasterNbr

etomica.nbr.cell.PotentialMasterCell

etomica.nbr.cell.PotentialMasterCellMixed

public class PotentialMasterCellMixed
extends PotentialMasterCell

A PotentialMaster for use with mixtures having very different iteraction ranges. Short interactions can be handled by cells while longer-range interactions are handled with brute force -- all pairs of atoms are computed. The cells can then be sized to optimize the short interactions.

Nested Class Summary

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

PotentialMaster.AtomIterator0, PotentialMaster.MoleculeIterator0, PotentialMaster.PotentialLinker

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box
protected java.util.Set<ISpecies>	cellSpecies
protected IteratorDirective.Direction	direction
protected AtomPair	pair
protected java.util.Map<AtomType,java.util.Map<AtomType,IPotentialAtomic>>	unrangedPotentials

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
PotentialMasterCellMixed(Simulation sim, double range)
PotentialMasterCellMixed(Simulation sim, double range, BoxAgentSourceCellManager boxAgentSource)

Method Summary

Modifier and Type	Method	Description
void	addUnrangedPotential(AtomType type1, AtomType type2, IPotentialAtomic p2)	Indicatest that the given potential describes the interactions between the given atom types.
protected void	calculate(IAtom atom, NeighborIterator neighborIterator, PotentialCalculation pc, IteratorDirective.Direction direction)
void	calculate(Box box, IteratorDirective id, PotentialCalculation pc)	Performs the given PotentialCalculation on the atoms of the given Box.
void	setHandledByCells(ISpecies species, boolean isHandled)	Indicates that the given species is handled by cell lists.

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.cell.PotentialMasterCell

addRangedPotentialForTypes, calculate, getBoxCellManager, getNbrCellManager, getRange, reset, setCellRange, setRange

Methods inherited from class etomica.nbr.PotentialMasterNbr

addPotential, getCriteria, getCriteria1Body, getCriterion, getIntraPotentials, getRangedPotentials, getRangedPotentials, getRangedPotentials1Body, makePotentialGroup, potentialAddedNotify, removePotential, setBoxForCriteria, setBoxForPotentials, setCriterion, setCriterion1Body

Field Detail

cellSpecies

protected final java.util.Set<ISpecies> cellSpecies

box

protected Box box

unrangedPotentials

protected java.util.Map<AtomType,java.util.Map<AtomType,IPotentialAtomic>> unrangedPotentials

pair

protected final AtomPair pair

direction

protected IteratorDirective.Direction direction

Constructor Detail

PotentialMasterCellMixed

public PotentialMasterCellMixed(Simulation sim,
                                double range)

PotentialMasterCellMixed

public PotentialMasterCellMixed(Simulation sim,
                                double range,
                                BoxAgentSourceCellManager boxAgentSource)

Method Detail

setHandledByCells

public void setHandledByCells(ISpecies species,
                              boolean isHandled)

Indicates that the given species is handled by cell lists. The potential that applies to the species should be added via the standard addPotential method.

Parameters:

species - a species that is handled by cell lists.

isHandled - Indicates that the given species is handled by cell lists.

addUnrangedPotential

public void addUnrangedPotential(AtomType type1,
                                 AtomType type2,
                                 IPotentialAtomic p2)

Indicatest that the given potential describes the interactions between the given atom types.

Parameters:

type1 - the first atom type

type2 - the second atom type

p2 - the potential

calculate

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

Description copied from class: PotentialMaster

Performs the given PotentialCalculation on the atoms of the given Box. Sets the box for all molecule iterators and potentials, sets target and direction for iterators as specified by given IteratorDirective, and applies doCalculation of given PotentialCalculation with the iterators and potentials.

Overrides:

calculate in class PotentialMasterCell

calculate

protected void calculate(IAtom atom,
                         NeighborIterator neighborIterator,
                         PotentialCalculation pc,
                         IteratorDirective.Direction direction)

Overrides:

calculate in class PotentialMasterCell