Package etomica.molecule.iterator

Class MpiInterspeciesAA

java.lang.Object

etomica.molecule.iterator.MpiInterspeciesAA

All Implemented Interfaces:

AtomsetIterator, MoleculesetIterator, MoleculesetIteratorBoxDependent

public class MpiInterspeciesAA
extends java.lang.Object
implements MoleculesetIteratorBoxDependent

Gives pairs formed from the molecules of two different species in a box. Species are specified at construction and cannot be changed afterwards.

Constructor Summary

Constructors

Constructor	Description
MpiInterspeciesAA(ISpecies[] species)	Constructs iterator that provides iterates taken from the molecules of two species.

Method Summary

Modifier and Type	Method	Description
int	nBody()	Returns 2, indicating that this is a pair iterator
IMoleculeList	next()	Returns the next iterate pair.
void	reset()	Sets iterator in condition to begin iteration.
void	setBox(Box box)	Configures iterator to return molecules from the set species in the given box.
int	size()	Returns the number of iterates, which is list.size*(list.size-1)/2
void	unset()	Sets iterator such that hasNext is false.

Methods inherited from class java.lang.Object

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

Constructor Detail

MpiInterspeciesAA

public MpiInterspeciesAA(ISpecies[] species)

Constructs iterator that provides iterates taken from the molecules of two species. Given array is sorted in increasing order of species index. Then atoms in iterate pairs will be such that species of atom0 is species[0] (having smaller species index), and species of atom1 is species[1] (having larger species index).

Parameters:

species - array of two different, non-null species

Throws:

java.lang.NullPointerException - if species or one of its elements is null

java.lang.IllegalArgumentException - if species.length != 2 or if species[0] == species[1]

Method Detail

setBox

public void setBox(Box box)

Configures iterator to return molecules from the set species in the given box.

Specified by:

setBox in interface MoleculesetIteratorBoxDependent

Throws:

java.lang.NullPointerException - if the Box is null

reset

public void reset()

Sets iterator in condition to begin iteration.

Specified by:

reset in interface AtomsetIterator

Throws:

java.lang.IllegalStateException - if outer and inner lists have been set to the same instance

unset

public void unset()

Sets iterator such that hasNext is false.

Specified by:

unset in interface AtomsetIterator

next

public IMoleculeList next()

Returns the next iterate pair. Returns null if there are no more iterates.

Specified by:

next in interface MoleculesetIterator

size

public int size()

Returns the number of iterates, which is list.size*(list.size-1)/2

Specified by:

size in interface AtomsetIterator

nBody

public int nBody()

Returns 2, indicating that this is a pair iterator

Specified by:

nBody in interface AtomsetIterator

Returns: