/* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* Copyright (C) 1997-2007 Christoph Steinbeck <steinbeck@users.sf.net>
*
* Contact: cdk-devel@lists.sourceforge.net
*
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public License
* along with this program; if not, write to the Free Software
* Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
*/
package org.openscience.cdk;
import org.openscience.cdk.interfaces.*;
import java.io.Serializable;
/**
* Maintains a set of Ring objects.
*
* @cdk.module data
* @cdk.githash
*
* @cdk.keyword ring, set of
*/
public class RingSet extends AtomContainerSet implements Serializable, IRingSet, Cloneable {
private static final long serialVersionUID = 7168431521057961434L;
/** Flag to denote that the set is order with the largest ring first? */
public final static int LARGE_FIRST = 1;
/** Flag to denote that the set is order with the smallest ring first? */
public final static int SMALL_FIRST = 2;
/**
* The constructor.
*
*/
public RingSet()
{
super();
}
/**
* Returns a vector of all rings that this bond is part of.
*
* @param bond The bond to be checked
* @return A vector of all rings that this bond is part of
*/
public IRingSet getRings(IBond bond)
{
IRingSet rings = bond.getBuilder().newRingSet();
Ring ring;
for (int i = 0; i < getAtomContainerCount(); i++)
{
ring = (Ring)getAtomContainer(i);
if (ring.contains(bond))
{
rings.addAtomContainer(ring);
}
}
return rings;
}
/**
* Returns a vector of all rings that this atom is part of.
*
* @param atom The atom to be checked
* @return A vector of all rings that this bond is part of
*/
public IRingSet getRings(IAtom atom)
{
IRingSet rings = new RingSet();
IRing ring;
for (int i = 0; i < getAtomContainerCount();i++)
{
ring = (Ring)getAtomContainer(i);
if (ring.contains(atom))
{
rings.addAtomContainer(ring);
}
}
return rings;
}
/**
* Returns all the rings in the RingSet that share
* one or more atoms with a given ring.
*
* @param ring A ring with which all return rings must share one or more atoms
* @return All the rings that share one or more atoms with a given ring.
*/
public IRingSet getConnectedRings(IRing ring)
{
IRingSet connectedRings = ring.getBuilder().newRingSet();
IRing tempRing;
IAtom atom;
for (int i = 0; i < ring.getAtomCount(); i++)
{
atom = ring.getAtom(i);
for (int j = 0; j < getAtomContainerCount(); j++)
{
tempRing = (IRing)getAtomContainer(j);
if (tempRing != ring && !connectedRings.contains(tempRing) && tempRing.contains(atom))
{
connectedRings.addAtomContainer(tempRing);
}
}
}
return connectedRings;
}
/**
* Adds all rings of another RingSet if they are not already part of this ring set.
*
* If you want to add a single ring to the set use {@link #addAtomContainer(org.openscience.cdk.interfaces.IAtomContainer)}
*
* @param ringSet the ring set to be united with this one.
*/
public void add(IRingSet ringSet)
{
for (int f = 0; f < ringSet.getAtomContainerCount(); f++)
{
if (!contains(ringSet.getAtomContainer(f)))
{
addAtomContainer(ringSet.getAtomContainer(f));
}
}
}
/**
* True, if at least one of the rings in the ringset contains
* the given atom.
*
* @param atom Atom to check
* @return true, if the ringset contains the atom
*/
public boolean contains(IAtom atom) {
for (int i = 0; i < getAtomContainerCount(); i++) {
if (getAtomContainer(i).contains(atom)) {
return true;
}
}
return false;
}
/**
* Checks for presence of a ring in this RingSet.
*
* @param ring The ring to check
* @return true if ring is part of RingSet
*
*/
public boolean contains(IAtomContainer ring) {
for (int i = 0; i < getAtomContainerCount(); i++) {
if (ring == getAtomContainer(i)) {
return true;
}
}
return false;
}
/**
* Clones this <code>RingSet</code> including the Rings.
*
* @return The cloned object
*/
public Object clone() throws CloneNotSupportedException {
return super.clone();
}
/**
* Returns the String representation of this RingSet.
*
* @return The String representation of this RingSet
*/
public String toString() {
StringBuffer buffer = new StringBuffer(32);
buffer.append("RingSet(");
buffer.append(this.hashCode());
if (getAtomContainerCount() > 0) {
buffer.append(", R=").append(getAtomContainerCount()).append(", ");
for (int i = 0; i < atomContainerCount; i++) {
IRing possibleRing = (IRing)atomContainers[i];
buffer.append(possibleRing.toString());
if (i+1 < atomContainerCount) {
buffer.append(", ");
}
}
}
buffer.append(')');
return buffer.toString();
}
}