/* $Revision$ $Author$ $Date$
*
* 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.IAtomContainer;
import org.openscience.cdk.interfaces.IMolecule;
import java.io.Serializable;
/**
* Represents the concept of a chemical molecule, an object composed of
* atoms connected by bonds.
*
* @cdk.module data
* @cdk.githash
*
* @author steinbeck
* @cdk.created 2000-10-02
*
* @cdk.keyword molecule
*/
public class Molecule extends AtomContainer implements Serializable, IMolecule, Cloneable
{
/**
* 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 = 6451193093484831136L;
/**
* Creates an Molecule without Atoms and Bonds.
*/
public Molecule() {
super();
}
/**
* Constructor for the Molecule object. The parameters define the
* initial capacity of the arrays.
*
* @param atomCount init capacity of Atom array
* @param bondCount init capacity of Bond array
* @param lonePairCount number of lone pairs
* @param singleElectronCount number of single electrons
*/
public Molecule(int atomCount, int bondCount, int lonePairCount, int singleElectronCount)
{
super(atomCount, bondCount, lonePairCount, singleElectronCount);
}
/**
* Constructs a Molecule with
* a shallow copy of the atoms and bonds of an AtomContainer.
*
* @param container An Molecule to copy the atoms and bonds from
*/
public Molecule(IAtomContainer container)
{
super(container);
}
/**
* Returns a one line string representation of this Atom.
* Methods is conform RFC #9.
*
* @return The string representation of this Atom
*/
public String toString() {
StringBuffer description = new StringBuffer();
description.append("Molecule(");
description.append(hashCode());
if (getID() != null) {
description.append(", ID=").append(getID());
}
description.append(", ").append(super.toString());
description.append(')');
return description.toString();
}
public Object clone() throws CloneNotSupportedException {
return super.clone();
}
}