Package etomica.nbr.molecule

Interface NeighborCriterionMolecular

All Known Implementing Classes:

CriterionAdapterMolecular, CriterionAllMolecular, CriterionSimpleMolecular, CriterionSpecies, CriterionSpeciesPair

public interface NeighborCriterionMolecular

Atom filter used to specify whether two atoms are considered neighbors, for the purpose of tabulating neighbor lists. Neighbors are indicated if the AtomsetFilter.accept() method returns true. Adds neighbor management methods to set the box where the criterion is being applied, and to indicate if neighbor list for atom needs updating.

Method Summary

Modifier and Type	Method	Description
boolean	accept(IMoleculeList pair)
boolean	needUpdate(IMolecule molecule)	Indicates whether the neighbor list for the given molecule should be updated, according to this criterion.
void	reset(IMolecule molecule)	Indicates to criterion that given molecule's neighbor list has just been updated, and that properties (e.g., record of molecule's position) used by needUpdate and unsafe() methods should be reset.
void	setBox(Box box)	Specifies the box where the criterion is being applied.
boolean	unsafe()	Indicates whether the molecule has changed (e.g.

Method Detail

accept

boolean accept(IMoleculeList pair)

needUpdate

boolean needUpdate(IMolecule molecule)

Indicates whether the neighbor list for the given molecule should be updated, according to this criterion.

Returns:

true if the molecule's list should be updated.

setBox

void setBox(Box box)

Specifies the box where the criterion is being applied. Sometimes needed if the criterion depends on features of the box, such as the boundary.

unsafe

boolean unsafe()

Indicates whether the molecule has changed (e.g. moved) by an amount that might have caused its neighbor list to be invalid. If this method returns true, a neighbor list failure may have introduced errors in the calculation.

reset

void reset(IMolecule molecule)

Indicates to criterion that given molecule's neighbor list has just been updated, and that properties (e.g., record of molecule's position) used by needUpdate and unsafe() methods should be reset.