Package org.openscience.cdk

Class SingleElectron

java.lang.Object

org.openscience.cdk.ChemObject

org.openscience.cdk.ElectronContainer

org.openscience.cdk.SingleElectron

All Implemented Interfaces:

Serializable, Cloneable, ICDKObject, IChemObject, IElectronContainer, ISingleElectron

Direct Known Subclasses:

DebugSingleElectron

public class SingleElectron
extends ElectronContainer
implements Serializable, ISingleElectron, Cloneable

A Single Electron is an orbital which is occupied by only one electron. A radical in CDK is represented by an AtomContainer that contains an Atom and a SingleElectron type ElectronContainer:

   AtomContainer radical = new AtomContainer();
   Atom carbon = new Atom("C");
   carbon.setImplicitHydrogens(3);
   radical.addElectronContainer(new SingleElectron(carbon));
 

See Also:

Serialized Form

Source code:

main

Belongs to CDK module:

data

Keywords:

radical, electron, unpaired

Field Summary

Fields

Modifier and Type	Field	Description
protected IAtom	atom	The atom with which this single electron is associated.
protected int	electronCount	Number of electron for this class is defined as one.

Fields inherited from interface org.openscience.cdk.interfaces.IChemObject

ALIPHATIC, AROMATIC, CONJUGATED, HYDROGEN_BOND_ACCEPTOR, HYDROGEN_BOND_DONOR, IN_RING, MAPPED, NOT_IN_RING, PLACED, REACTIVE_CENTER, SINGLE_OR_DOUBLE, TYPEABLE, VISITED

Constructor Summary

Constructors

Constructor	Description
SingleElectron()	Constructs an single electron orbital with an associated Atom.
SingleElectron(IAtom atom)	Constructs an single electron orbital on an Atom.

Method Summary

Modifier and Type	Method	Description
Object	clone()	Clones this SingleElectron object, including a clone of the atom for which the SingleElectron is defined.
boolean	contains(IAtom atom)	Returns true if the given atom participates in this SingleElectron.
IAtom	getAtom()	Returns the associated Atom.
Integer	getElectronCount()	Returns the number of electrons in this SingleElectron.
void	setAtom(IAtom atom)	Sets the associated Atom.
String	toString()	Returns a one line string representation of this SingleElectron.

Methods inherited from class org.openscience.cdk.ElectronContainer

setElectronCount

Methods inherited from class org.openscience.cdk.ChemObject

addListener, addProperties, clear, compare, flags, getBuilder, getFlag, getFlags, getFlagValue, getID, getListenerCount, getNotification, getProperties, getProperty, getProperty, is, notifyChanged, notifyChanged, removeListener, removeProperty, set, setFlag, setFlags, setID, setNotification, setProperties, setProperty, shallowCopy

Methods inherited from class java.lang.Object

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

Methods inherited from interface org.openscience.cdk.interfaces.ICDKObject

getBuilder

Methods inherited from interface org.openscience.cdk.interfaces.IChemObject

addListener, addProperties, clear, flags, getFlag, getFlags, getFlagValue, getID, getListenerCount, getNotification, getProperties, getProperty, getProperty, is, notifyChanged, notifyChanged, removeListener, removeProperty, set, setFlag, setFlags, setID, setNotification, setProperties, setProperty

Methods inherited from interface org.openscience.cdk.interfaces.IElectronContainer

setElectronCount

Field Detail

electronCount

protected final int electronCount

Number of electron for this class is defined as one.

See Also:

Constant Field Values

atom

protected IAtom atom

The atom with which this single electron is associated.

Constructor Detail

SingleElectron

public SingleElectron(IAtom atom)

Constructs an single electron orbital on an Atom.

Parameters:

atom - The atom to which the single electron belongs.

SingleElectron

public SingleElectron()

Constructs an single electron orbital with an associated Atom.

Method Detail

getElectronCount

public Integer getElectronCount()

Returns the number of electrons in this SingleElectron.

Specified by:

getElectronCount in interface IElectronContainer

Overrides:

getElectronCount in class ElectronContainer

Returns:

The number of electrons in this SingleElectron.

See Also:

ElectronContainer.setElectronCount(java.lang.Integer)

getAtom

public IAtom getAtom()

Returns the associated Atom.

Specified by:

getAtom in interface ISingleElectron

Returns:

the associated Atom.

See Also:

setAtom(org.openscience.cdk.interfaces.IAtom)

setAtom

public void setAtom(IAtom atom)

Sets the associated Atom.

Specified by:

setAtom in interface ISingleElectron

Parameters:

atom - the Atom this SingleElectron will be associated with

See Also:

getAtom()

contains

public boolean contains(IAtom atom)

Returns true if the given atom participates in this SingleElectron.

Specified by:

contains in interface ISingleElectron

Parameters:

atom - The atom to be tested if it participates in this bond

Returns:

true if this SingleElectron is associated with the atom

toString

public String toString()

Returns a one line string representation of this SingleElectron. This method is conform RFC #9.

Specified by:

toString in interface IChemObject

Overrides:

toString in class ElectronContainer

Returns:

The string representation of this SingleElectron

clone

public Object clone()
             throws CloneNotSupportedException

Clones this SingleElectron object, including a clone of the atom for which the SingleElectron is defined.

Specified by:

clone in interface IChemObject

Overrides:

clone in class ElectronContainer

Returns:

The cloned object

Throws:

CloneNotSupportedException - if the IChemObject cannot be cloned