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

/**
 * Class representing a ring structure in a molecule.
 * A ring is a linear sequence of
 * N atoms interconnected to each other by covalent bonds,
 * such that atom i (1 < i < N) is bonded to
 * atom i-1 and atom i + 1 and atom 1 is bonded to atom N and atom 2.
 *
 * @cdk.module  data
 * @cdk.githash
 * @cdk.keyword ring
 */
public class Ring extends AtomContainer implements java.io.Serializable, IRing {

    /**
     * Determines if a de-serialized object is compatible with this class.
     *
     * This value must only be changed if and only if the new version
     * of this class is incompatible with the old version. See Sun docs
     * for details.
     */
    private static final long serialVersionUID = 6604894792331865990L;

    /**
     * Constructs an empty ring.
     *
     */
    public Ring() {
        super();
    }

    /**
     * Constructs a ring from the atoms in an IAtomContainer object.
     *
     * @param atomContainer The IAtomContainer object containing the atoms to form the ring
     */
    public Ring(IAtomContainer atomContainer) {
        super(atomContainer);
    }

    /**
     * Constructs a ring that will have a certain number of atoms of the given elements.
     *
     * @param   ringSize   The number of atoms and bonds the ring will have
     * @param   elementSymbol   The element of the atoms the ring will have
     */
    public Ring(int ringSize, String elementSymbol) {
        this(ringSize);
        super.atomCount = ringSize;
        super.bondCount = ringSize;
        atoms[0] = new Atom(elementSymbol);
        for (int i = 1; i < ringSize; i++) {
            atoms[i] = new Atom(elementSymbol);
            super.bonds[i - 1] = new Bond(atoms[i - 1], atoms[i], IBond.Order.SINGLE);
        }
        super.bonds[ringSize - 1] = new Bond(atoms[ringSize - 1], atoms[0], IBond.Order.SINGLE);
    }

    /**
     * Constructs an empty ring that will have a certain size.
     *
     * @param   ringSize  The size (number of atoms) the ring will have
     */

    public Ring(int ringSize) {
        super(ringSize, ringSize, 0, 0);
    }

    /**
     * Returns the number of atoms\edges in this ring.
     *
     * @return   The number of atoms\edges in this ring
     */

    @Override
    public int getRingSize() {
        return this.atomCount;
    }

    /**
     * Returns the next bond in order, relative to a given bond and atom.
     * Example: Let the ring be composed of 0-1, 1-2, 2-3 and 3-0. A request getNextBond(1-2, 2)
     * will return Bond 2-3.
     *
     * @param   bond  A bond for which an atom from a consecutive bond is sought
     * @param   atom  A atom from the bond above to assign a search direction
     * @return  The next bond in the order given by the above assignment
     */
    @Override
    public IBond getNextBond(IBond bond, IAtom atom) {
        IBond tempBond;
        for (int f = 0; f < getBondCount(); f++) {
            tempBond = getBond(f);
            if (tempBond.contains(atom) && !tempBond.equals(bond)) return tempBond;
        }
        return null;
    }

    /**
     * Returns the sum of all bond orders in the ring.
     *
     * @return the sum of all bond orders in the ring
     */
    @Override
    public int getBondOrderSum() {
        int sum = 0;
        for (int i = 0; i < getBondCount(); i++) {
            IBond.Order order = getBond(i).getOrder();
            if (order != null) {
                sum += order.numeric();
            }
        }
        return sum;
    }

    /**
     *{@inheritDoc}
     */
    @Override
    public IRing clone() throws CloneNotSupportedException {
        return (IRing) super.clone();
    }

    @Override
    public String toString() {
        StringBuffer buffer = new StringBuffer();
        buffer.append("Ring(");
        buffer.append(super.toString());
        buffer.append(')');
        return buffer.toString();
    }

}