org.openscience.cdk.RingSet Maven / Gradle / Ivy

/* Copyright (C) 1997-2007  Christoph Steinbeck 
 *
 * Contact: [email protected]
 *
 * 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 java.io.Serializable;

import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.interfaces.IRing;
import org.openscience.cdk.interfaces.IRingSet;

/**
 * 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;

    /**
     * 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
     */

    @Override
    public IRingSet getRings(IBond bond) {
        IRingSet rings = bond.getBuilder().newInstance(IRingSet.class);
        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
     */

    @Override
    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.
     */

    @Override
    public IRingSet getConnectedRings(IRing ring) {
        IRingSet connectedRings = ring.getBuilder().newInstance(IRingSet.class);
        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.
     */
    @Override
    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
     */
    @Override
    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
     *
     */
    @Override
    public boolean contains(IAtomContainer ring) {
        for (int i = 0; i < getAtomContainerCount(); i++) {
            if (ring == getAtomContainer(i)) {
                return true;
            }
        }
        return false;
    }

    /**
     * Clones this RingSet including the Rings.
     *
     * @return  The cloned object
     */
    @Override
    public Object clone() throws CloneNotSupportedException {
        return super.clone();
    }

    /**
     * Returns the String representation of this RingSet.
     *
     * @return The String representation of this RingSet
     */
    @Override
    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();
    }

}