public final class IteratorDirective
extends java.lang.Object
Modifier and Type | Class | Description |
---|---|---|
static class |
IteratorDirective.Direction |
Modifier and Type | Field | Description |
---|---|---|
boolean |
includeLrc |
Flag indicating whether long-range correction contributions should
be included in calculation.
|
Constructor | Description |
---|---|
IteratorDirective() |
|
IteratorDirective(IteratorDirective.Direction direction) |
|
IteratorDirective(IteratorDirective.Direction direction,
IAtom atom) |
|
IteratorDirective(IteratorDirective.Direction direction,
IMolecule mole) |
Modifier and Type | Method | Description |
---|---|---|
void |
clear() |
Puts directive in default state of no atoms specified, up direction, no
potential criteria applied, no LRC included.
|
IteratorDirective.Direction |
direction() |
|
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 void setDirection(IteratorDirective.Direction direction)
public IteratorDirective.Direction direction()
public IAtom getTargetAtom()
public void setTargetAtom(IAtom atom)
public IMolecule getTargetMolecule()
public void setTargetMolecule(IMolecule mole)
public boolean isIncludeLrc()
public IteratorDirective setIncludeLrc(boolean includeLrc)
includeLrc
- The flag value to set