org.openscience.cdk

Class AtomContainerSet

java.lang.Object

org.openscience.cdk.ChemObject

org.openscience.cdk.AtomContainerSet

All Implemented Interfaces:

Serializable, Cloneable, IAtomContainerSet, ICDKObject, IChemObject, IChemObjectListener

Direct Known Subclasses:

DebugAtomContainerSet, MoleculeSet, NNAtomContainerSet, RingSet

public class AtomContainerSet
extends ChemObject
implements Serializable, IAtomContainerSet, IChemObjectListener, Cloneable

A set of AtomContainers.

Author:

hel

See Also:

Serialized Form

Constructor Summary

Constructors

Constructor and Description
AtomContainerSet() Constructs an empty AtomContainerSet.

Method Summary

Methods

Modifier and Type	Method and Description
void	add(IAtomContainerSet atomContainerSet) Adds all atomContainers in the AtomContainerSet to this container.
void	addAtomContainer(IAtomContainer atomContainer) Adds an atomContainer to this container.
void	addAtomContainer(IAtomContainer atomContainer, double multiplier) Adds an atomContainer to this container with the given multiplier.
Iterable<IAtomContainer>	atomContainers() Get an iterator for this AtomContainerSet.
Object	clone() Clones this AtomContainerSet and its content.
IAtomContainer	getAtomContainer(int number) Returns the AtomContainer at position number in the container.
int	getAtomContainerCount() Returns the number of AtomContainers in this Container.
Double	getMultiplier(IAtomContainer container) Returns the multiplier of the given AtomContainer.
Double	getMultiplier(int number) Returns the multiplier for the AtomContainer at position number in the container.
Double[]	getMultipliers() Returns an array of double with the stoichiometric coefficients of the products.
boolean	isEmpty() Returns true if this IAtomContainerSet is empty.
void	removeAllAtomContainers() Removes all AtomContainer from this container.
void	removeAtomContainer(IAtomContainer atomContainer) Removes an AtomContainer from this container.
void	removeAtomContainer(int pos) Removes an AtomContainer from this container.
void	replaceAtomContainer(int position, IAtomContainer container) Replace the AtomContainer at a specific position (array has to be large enough).
boolean	setMultiplier(IAtomContainer container, Double multiplier) Sets the coefficient of a AtomContainer to a given value.
void	setMultiplier(int position, Double multiplier) Sets the coefficient of a AtomContainer to a given value.
boolean	setMultipliers(Double[] newMultipliers) Sets the multipliers of the AtomContainers.
void	sortAtomContainers(Comparator<IAtomContainer> comparator) Sort the AtomContainers and multipliers using a provided Comparator
void	stateChanged(IChemObjectChangeEvent event) Called by objects to which this object has registered as a listener.
String	toString() Returns the String representation of this AtomContainerSet.

Methods inherited from class org.openscience.cdk.ChemObject

addListener, compare, getBuilder, getFlag, getFlags, getID, getListenerCount, getNotification, getProperties, getProperty, notifyChanged, notifyChanged, removeListener, removeProperty, setFlag, setFlags, setID, setNotification, setProperties, setProperty, shallowCopy

Methods inherited from class java.lang.Object

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

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

addListener, getFlag, getFlags, getID, getListenerCount, getNotification, getProperties, getProperty, notifyChanged, notifyChanged, removeListener, removeProperty, setFlag, setFlags, setID, setNotification, setProperties, setProperty

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

getBuilder

Constructor Detail

AtomContainerSet

public AtomContainerSet()

Constructs an empty AtomContainerSet.

Method Detail

addAtomContainer

public void addAtomContainer(IAtomContainer atomContainer)

Adds an atomContainer to this container.

Specified by:

addAtomContainer in interface IAtomContainerSet

Parameters:

atomContainer - The atomContainer to be added to this container

removeAtomContainer

public void removeAtomContainer(IAtomContainer atomContainer)

Removes an AtomContainer from this container.

Specified by:

removeAtomContainer in interface IAtomContainerSet

Parameters:

atomContainer - The atomContainer to be removed from this container

removeAllAtomContainers

public void removeAllAtomContainers()

Removes all AtomContainer from this container.

Specified by:

removeAllAtomContainers in interface IAtomContainerSet

removeAtomContainer

public void removeAtomContainer(int pos)

Removes an AtomContainer from this container.

Specified by:

removeAtomContainer in interface IAtomContainerSet

Parameters:

pos - The position of the AtomContainer to be removed from this container

replaceAtomContainer

public void replaceAtomContainer(int position,
                        IAtomContainer container)

Replace the AtomContainer at a specific position (array has to be large enough).

Specified by:

replaceAtomContainer in interface IAtomContainerSet

Parameters:

position - position in array for AtomContainer

container - the replacement AtomContainer

setMultiplier

public boolean setMultiplier(IAtomContainer container,
                    Double multiplier)

Sets the coefficient of a AtomContainer to a given value.

Specified by:

setMultiplier in interface IAtomContainerSet

Parameters:

container - The AtomContainer for which the multiplier is set

multiplier - The new multiplier for the AtomContatiner

Returns:

true if multiplier has been set

See Also:

getMultiplier(IAtomContainer)

setMultiplier

public void setMultiplier(int position,
                 Double multiplier)

Sets the coefficient of a AtomContainer to a given value.

Specified by:

setMultiplier in interface IAtomContainerSet

Parameters:

position - The position of the AtomContainer for which the multiplier is set in [0,..]

multiplier - The new multiplier for the AtomContatiner at position

See Also:

getMultiplier(int)

getMultipliers

public Double[] getMultipliers()

Returns an array of double with the stoichiometric coefficients of the products.

Specified by:

getMultipliers in interface IAtomContainerSet

Returns:

The multipliers for the AtomContainer's in this set

See Also:

setMultipliers(java.lang.Double[])

setMultipliers

public boolean setMultipliers(Double[] newMultipliers)

Sets the multipliers of the AtomContainers.

Specified by:

setMultipliers in interface IAtomContainerSet

Parameters:

newMultipliers - The new multipliers for the AtomContainers in this set

Returns:

true if multipliers have been set.

See Also:

getMultipliers()

addAtomContainer

public void addAtomContainer(IAtomContainer atomContainer,
                    double multiplier)

Adds an atomContainer to this container with the given multiplier.

Specified by:

addAtomContainer in interface IAtomContainerSet

Parameters:

atomContainer - The atomContainer to be added to this container

multiplier - The multiplier of this atomContainer

add

public void add(IAtomContainerSet atomContainerSet)

Adds all atomContainers in the AtomContainerSet to this container.

Specified by:

add in interface IAtomContainerSet

Parameters:

atomContainerSet - The AtomContainerSet

atomContainers

public Iterable<IAtomContainer> atomContainers()

Get an iterator for this AtomContainerSet.

Specified by:

atomContainers in interface IAtomContainerSet

Returns:

A new Iterator for this AtomContainerSet.

getAtomContainer

public IAtomContainer getAtomContainer(int number)

Returns the AtomContainer at position number in the container.

Specified by:

getAtomContainer in interface IAtomContainerSet

Parameters:

number - The position of the AtomContainer to be returned.

Returns:

The AtomContainer at position number .

getMultiplier

public Double getMultiplier(int number)

Returns the multiplier for the AtomContainer at position number in the container.

Specified by:

getMultiplier in interface IAtomContainerSet

Parameters:

number - The position of the multiplier of the AtomContainer to be returned.

Returns:

The multiplier for the AtomContainer at position number .

See Also:

setMultiplier(int, Double)

getMultiplier

public Double getMultiplier(IAtomContainer container)

Returns the multiplier of the given AtomContainer.

Specified by:

getMultiplier in interface IAtomContainerSet

Parameters:

container - The AtomContainer for which the multiplier is given

Returns:

-1, if the given molecule is not a container in this set

See Also:

setMultiplier(IAtomContainer, Double)

getAtomContainerCount

public int getAtomContainerCount()

Returns the number of AtomContainers in this Container.

Specified by:

getAtomContainerCount in interface IAtomContainerSet

Returns:

The number of AtomContainers in this Container

toString

public String toString()

Returns the String representation of this AtomContainerSet.

Specified by:

toString in interface IChemObject

Overrides:

toString in class Object

Returns:

The String representation of this AtomContainerSet

clone

public Object clone()
             throws CloneNotSupportedException

Clones this AtomContainerSet and its content.

Specified by:

clone in interface IChemObject

Overrides:

clone in class ChemObject

Returns:

the cloned Object

Throws:

CloneNotSupportedException - if the IChemObject cannot be cloned

stateChanged

public void stateChanged(IChemObjectChangeEvent event)

Called by objects to which this object has registered as a listener.

Specified by:

stateChanged in interface IChemObjectListener

Parameters:

event - A change event pointing to the source of the change

sortAtomContainers

@TestMethod(value="testSortAtomContainers_Comparator_Null,testSort_Coefficients,testSort_BrokenComparator,testSort_empty")
public void sortAtomContainers(Comparator<IAtomContainer> comparator)

Sort the AtomContainers and multipliers using a provided Comparator

Specified by:

sortAtomContainers in interface IAtomContainerSet

Parameters:

comparator - defines the sorting method

isEmpty

@TestMethod(value="testIsEmpty")
public boolean isEmpty()

Description copied from interface: IAtomContainerSet

Returns true if this IAtomContainerSet is empty.

Specified by:

isEmpty in interface IAtomContainerSet