public final class IteratorDirective
extends java.lang.Object
implements java.io.Serializable
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.
|
Modifier and Type | Field and Description |
---|---|
boolean |
includeLrc
Flag indicating whether long-range correction contributions should
be included in calculation.
|
Constructor and Description |
---|
IteratorDirective() |
IteratorDirective(IteratorDirective.Direction direction) |
IteratorDirective(IteratorDirective.Direction direction,
IAtom atom) |
IteratorDirective(IteratorDirective.Direction direction,
IMolecule mole) |
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) |
public boolean includeLrc
public IteratorDirective()
public IteratorDirective(IteratorDirective.Direction direction)
public IteratorDirective(IteratorDirective.Direction direction, IAtom atom)
public IteratorDirective(IteratorDirective.Direction direction, IMolecule mole)
public void clear()
public final void setDirection(IteratorDirective.Direction direction)
public final IteratorDirective.Direction direction()
public final boolean excludes(IPotential p)
public final void addCriterion(IteratorDirective.PotentialCriterion newCriterion)
public void setTargetAtom(IAtom atom)
public void setTargetMolecule(IMolecule mole)
public IAtom getTargetAtom()
public IMolecule getTargetMolecule()
public boolean isIncludeLrc()
public IteratorDirective setIncludeLrc(boolean includeLrc)
includeLrc
- The flag value to set