/* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* 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.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 <a href=http://java.sun.com/products/jdk/1.1/docs/guide
* /serialization/spec/version.doc.html>details</a>.
*/
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
*/
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
*/
public IBond getNextBond(IBond bond, IAtom atom)
{
IBond tempBond;
for (int f = 0; f < getBondCount(); f++) {
tempBond = getBond(f);
if (tempBond.contains(atom) && bond != tempBond) return tempBond;
}
return null;
}
/**
* Returns the sum of all bond orders in the ring.
*
* @return the sum of all bond orders in the ring
*/
public int getBondOrderSum()
{
int orderSum = 0;
for (int i = 0; i < getBondCount(); i++) {
if (getBond(i).getOrder() == IBond.Order.SINGLE) {
orderSum += 1;
} else if (getBond(i).getOrder() == IBond.Order.DOUBLE) {
orderSum += 2;
} else if (getBond(i).getOrder() == IBond.Order.TRIPLE) {
orderSum += 3;
} else if (getBond(i).getOrder() == IBond.Order.QUADRUPLE) {
orderSum += 4;
}
}
return orderSum;
}
public String toString() {
StringBuffer buffer = new StringBuffer();
buffer.append("Ring(");
buffer.append(super.toString());
buffer.append(')');
return buffer.toString();
}
}