etomica.atom.iterator

Class IteratorDirective

java.lang.Object

etomica.atom.iterator.IteratorDirective

All Implemented Interfaces:

java.io.Serializable

public final class IteratorDirective
extends java.lang.Object
implements java.io.Serializable

Encapsulation of a set of instructions that an AtomsetIterator uses to select the atoms it presents on iteration.

See Also:

Serialized Form

Nested Class Summary

Nested Classes

Modifier and Type	Class and Description
static class	IteratorDirective.Direction
static class	IteratorDirective.PotentialCriterion Class used to define a criterion that must be satisfied by a potential in order for its atoms to be approved for iteration by an iterator directive.

Field Summary

Fields

Modifier and Type	Field and Description
boolean	includeLrc Flag indicating whether long-range correction contributions should be included in calculation.

Constructor Summary

Constructors

Constructor and Description
IteratorDirective()
IteratorDirective(IteratorDirective.Direction direction)
IteratorDirective(IteratorDirective.Direction direction, IAtom atom)
IteratorDirective(IteratorDirective.Direction direction, IMolecule mole)

Method Summary

Modifier and Type	Method and Description
void	addCriterion(IteratorDirective.PotentialCriterion newCriterion) Adds criterion to set of criteria for potentials.
void	clear() Puts directive in default state of no atoms specified, up direction, no potential criteria applied, no LRC included.
IteratorDirective.Direction	direction()
boolean	excludes(IPotential p)
IAtom	getTargetAtom()
IMolecule	getTargetMolecule()
boolean	isIncludeLrc() Sets flag indicating if lrc potentials (long-range correction) should be included.
void	setDirection(IteratorDirective.Direction direction)
IteratorDirective	setIncludeLrc(boolean includeLrc) Sets flag indicating if lrc potentials (long-range correction) should be included.
void	setTargetAtom(IAtom atom)
void	setTargetMolecule(IMolecule mole)

Methods inherited from class java.lang.Object

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

Field Detail

includeLrc

public boolean includeLrc

Flag indicating whether long-range correction contributions should be included in calculation. Default is true.

Constructor Detail

IteratorDirective

public IteratorDirective()

IteratorDirective

public IteratorDirective(IteratorDirective.Direction direction)

IteratorDirective

public IteratorDirective(IteratorDirective.Direction direction,
                         IAtom atom)

IteratorDirective

public IteratorDirective(IteratorDirective.Direction direction,
                         IMolecule mole)

Method Detail

clear

public void clear()

Puts directive in default state of no atoms specified, up direction, no potential criteria applied, no LRC included.

setDirection

public final void setDirection(IteratorDirective.Direction direction)

direction

public final IteratorDirective.Direction direction()

excludes

public final boolean excludes(IPotential p)

addCriterion

public final void addCriterion(IteratorDirective.PotentialCriterion newCriterion)

Adds criterion to set of criteria for potentials. Criteria are considered in the reverse order of their addition (last-added is considered first). There is no way to remove a criterion.

setTargetAtom

public void setTargetAtom(IAtom atom)

setTargetMolecule

public void setTargetMolecule(IMolecule mole)

getTargetAtom

public IAtom getTargetAtom()

getTargetMolecule

public IMolecule getTargetMolecule()

isIncludeLrc

public boolean isIncludeLrc()

Sets flag indicating if lrc potentials (long-range correction) should be included.

Returns:

boolean

setIncludeLrc

public IteratorDirective setIncludeLrc(boolean includeLrc)

Sets flag indicating if lrc potentials (long-range correction) should be included.

Parameters:

includeLrc - The flag value to set

Returns:

this IteratorDirective, for in-line use of the method.