net.sf.octet.model
Class SimpleBondingSystem

java.lang.Object
  net.sf.octet.model.SimpleBondingSystem

All Implemented Interfaces:

AtomCollection, AtomGraph, AtomPairCollection, BondingSystem

public class SimpleBondingSystem

extends java.lang.Object

implements BondingSystem

An implementation of the BondingSystem interface that is optimized for two- Atom bonding. Use SimpleBondingSystem to optimize performance in those cases in which a two-Atom BondingSystem is used. Because the majority of BondingSystems in any represenation will be restricted to two Atoms only, SimpleBondingSystem offers faster access time and a lower memory footprint compared to BasicBondingSystem.

Author:

Richard Apodaca

Constructor Summary

SimpleBondingSystem(AtomPair pair, int bondingElectronCount)
Convenience constructor that constructs a SimpleBondingSystem with bonding electrons only.

SimpleBondingSystem(AtomPair pair, int bondingElectronCount, int antibondingElectronCount)
Constructs a SimpleBondingSystem from pair with the indicated electron counts.

Method Summary

boolean	containsAtom(Atom atom) Returns true if the specified Atom is contained in this collection, and false otherwise.
boolean	containsAtomPair(Atom source, Atom target) Returns true if an AtomPair connecting source and target is contained in this collection.
boolean	containsAtomPair(AtomPair pair) Returns true if an AtomPair matching pair is contained in this collection.
int	countAntibondingElectrons() Returns the number of antibonding electrons in this BondingSystem.
int	countAtomPairs() Returns the number of AtomPairs contained in this collection.
int	countAtoms() Returns the number of Atoms contained in this atom collection.
int	countBondingElectrons() Returns the number of bonding electrons associated with this BondingSystem.
int	countNeighbors(Atom atom) Returns the number of Atoms connected to atom in the context of this AtomGraph.
Atom	getAtom(int index) Returns the Atom located at the specified zero-based index.
int	getAtomIndex(Atom atom) Returns the zero-based index of the specified Atom.
AtomPair	getAtomPair(Atom source, Atom target) Returns an AtomPair containing the specified source and target Atoms.
AtomPair	getAtomPair(int index) Returns the AtomPair corresponding to the specified integer index.
int	getAtomPairIndex(AtomPair pair) Returns the index of the specified AtomPair.
AtomPairIterator	iterateAtomPairs() Returns an iterator over all AtomPairs in this collection.
AtomIterator	iterateAtoms() Returns an iterator over all Atoms in this collection.
AtomIterator	iterateNeighbors(Atom atom) Returns an iterator over all neighbors of atom in the context of this AtomGraph.
Atom[]	toAtomArray() Returns a copy of the Atoms contained in this collection as an array.
AtomPair[]	toAtomPairArray() Returns a copy of the atom pairs contained in this collection as an array.

Methods inherited from class java.lang.Object

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

Constructor Detail

SimpleBondingSystem

public SimpleBondingSystem(AtomPair pair,
                           int bondingElectronCount,
                           int antibondingElectronCount)

Constructs a SimpleBondingSystem from pair with the indicated electron counts.

Parameters:

pair - the AtomPair

bondingElectronCount - the bonding electron count

antibondingElectronCount - the antibonding electron count

SimpleBondingSystem

public SimpleBondingSystem(AtomPair pair,
                           int bondingElectronCount)

Convenience constructor that constructs a SimpleBondingSystem with bonding electrons only. Antibonding electron count is initialized to zero.

Parameters:

pair - the AtomPair

bondingElectronCount - the bonding electron count

Method Detail

countBondingElectrons

public int countBondingElectrons()

Description copied from interface: BondingSystem

Returns the number of bonding electrons associated with this BondingSystem.

Specified by:

countBondingElectrons in interface BondingSystem

Returns:

the number of bonding electrons in the specified BondingSystem

countAntibondingElectrons

public int countAntibondingElectrons()

Description copied from interface: BondingSystem

Returns the number of antibonding electrons in this BondingSystem.

Specified by:

countAntibondingElectrons in interface BondingSystem

Returns:

the number of antibonding electrons in the specified BondingSystem

iterateNeighbors

public AtomIterator iterateNeighbors(Atom atom)

Description copied from interface: AtomGraph

Returns an iterator over all neighbors of atom in the context of this AtomGraph. This iterator may contain only a subset of the Atoms returned by atom.iterateNeighbors(), depending on the nature of this AtomGraph.

Specified by:

iterateNeighbors in interface AtomGraph

Parameters:

atom - the Atom to examine

Returns:

an iterator over all neighbors of atom

countNeighbors

public int countNeighbors(Atom atom)

Description copied from interface: AtomGraph

Returns the number of Atoms connected to atom in the context of this AtomGraph. This value will be less than or equal to the value returned by atom.countNeighbors().

Specified by:

countNeighbors in interface AtomGraph

Parameters:

atom - the Atom to examine

Returns:

the number of neighbors of atom

containsAtom

public boolean containsAtom(Atom atom)

Description copied from interface: AtomCollection

Returns true if the specified Atom is contained in this collection, and false otherwise.

Specified by:

containsAtom in interface AtomCollection

Parameters:

atom - the Atom

Returns:

true if contained, false otherwise

countAtoms

public int countAtoms()

Description copied from interface: AtomCollection

Returns the number of Atoms contained in this atom collection.

Specified by:

countAtoms in interface AtomCollection

Returns:

the number of atoms in this collection

getAtomIndex

public int getAtomIndex(Atom atom)

Description copied from interface: AtomCollection

Returns the zero-based index of the specified Atom.

Specified by:

getAtomIndex in interface AtomCollection

Parameters:

atom - the atom

Returns:

the index of the atom, or -1 if this collection does not contain atom

getAtom

public Atom getAtom(int index)

Description copied from interface: AtomCollection

Returns the Atom located at the specified zero-based index.

Specified by:

getAtom in interface AtomCollection

Parameters:

index - the index

Returns:

the Atom at index, or null if the index is invalid

iterateAtoms

public AtomIterator iterateAtoms()

Description copied from interface: AtomCollection

Returns an iterator over all Atoms in this collection.

Specified by:

iterateAtoms in interface AtomCollection

Returns:

an iterator over all Atoms in this collection

toAtomArray

public Atom[] toAtomArray()

Description copied from interface: AtomCollection

Returns a copy of the Atoms contained in this collection as an array. The resulting array may be modified without changing the state of this collection.

Specified by:

toAtomArray in interface AtomCollection

Returns:

a copy of the Atom array for this collection

containsAtomPair

public boolean containsAtomPair(AtomPair pair)

Description copied from interface: AtomPairCollection

Returns true if an AtomPair matching pair is contained in this collection.

Specified by:

containsAtomPair in interface AtomPairCollection

Parameters:

pair - the AtomPair to search for

Returns:

true if found, false otherwise

containsAtomPair

public boolean containsAtomPair(Atom source,
                                Atom target)

Description copied from interface: AtomPairCollection

Returns true if an AtomPair connecting source and target is contained in this collection.

Specified by:

containsAtomPair in interface AtomPairCollection

Parameters:

source - the source atom

target - the target atom

Returns:

true if the atom pair exists, false otherwise

getAtomPair

public AtomPair getAtomPair(Atom source,
                            Atom target)

Description copied from interface: AtomPairCollection

Returns an AtomPair containing the specified source and target Atoms. If no such pair is found, null is returned.

Specified by:

getAtomPair in interface AtomPairCollection

Parameters:

source - the source atom

target - the target atom

Returns:

the matching AtomPair

countAtomPairs

public int countAtomPairs()

Description copied from interface: AtomPairCollection

Returns the number of AtomPairs contained in this collection.

Specified by:

countAtomPairs in interface AtomPairCollection

Returns:

the number of AtomPairs contained in this collection.

iterateAtomPairs

public AtomPairIterator iterateAtomPairs()

Description copied from interface: AtomPairCollection

Returns an iterator over all AtomPairs in this collection.

Specified by:

iterateAtomPairs in interface AtomPairCollection

Returns:

an iterator over all AtomPairs in this collection

getAtomPairIndex

public int getAtomPairIndex(AtomPair pair)

Description copied from interface: AtomPairCollection

Returns the index of the specified AtomPair.

Specified by:

getAtomPairIndex in interface AtomPairCollection

Parameters:

pair - the AtomPair to search for

Returns:

the index of the AtomPair

getAtomPair

public AtomPair getAtomPair(int index)

Description copied from interface: AtomPairCollection

Returns the AtomPair corresponding to the specified integer index.

Specified by:

getAtomPair in interface AtomPairCollection

Parameters:

index - the index to search for

Returns:

the AtomPair at the specified index

toAtomPairArray

public AtomPair[] toAtomPairArray()

Description copied from interface: AtomPairCollection

Returns a copy of the atom pairs contained in this collection as an array. The resulting array may be modified without changing the state of this collection.

Specified by:

toAtomPairArray in interface AtomPairCollection

Returns:

a copy of the atom pair array for this collection