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RingSet.java

/* $RCSfile$
 * $Author: egonw $    
 * $Date: 2007-08-28 11:21:42 +0200 (Tue, 28 Aug 2007) $    
 * $Revision: 8736 $
 * 
 * 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 java.io.Serializable;
import java.util.ArrayList;
import java.util.List;

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

/**
 * Maintains a set of Ring objects.
 *
 * @cdk.module data
 *
 * @cdk.keyword     ring, set of
 */
00043 public class RingSet extends AtomContainerSet implements Serializable, IRingSet, Cloneable {

00045       private static final long serialVersionUID = 7168431521057961434L;
      
      /** Flag to denote that the set is order with the largest ring first? */
00048       public final static int LARGE_FIRST = 1;
    /** Flag to denote that the set is order with the smallest ring first? */
00050       public final static int SMALL_FIRST = 2;
      
      /**
       * The constructor.
       *
       */
00056       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  
       */

00069       public List getRings(org.openscience.cdk.interfaces.IBond bond)
      {
            List rings = new ArrayList();
            Ring ring;
            for (int i = 0; i < getAtomContainerCount(); i++)
            {
                  ring = (Ring)getAtomContainer(i);
                  if (ring.contains(bond))
                  {
                        rings.add(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  
       */

00091       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.   
       */

00114       public List getConnectedRings(IRing ring)
      {
            List connectedRings = new ArrayList();
            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.add(tempRing);
                        }
                  }
            }
            return connectedRings;
      }

      /**
       * Adds all rings of another RingSet if they are not allready part of this ring set.
       *
       * @param   ringSet  the ring set to be united with this one.
       */
00139       public void add(IRingSet ringSet)
      {
            for (int f = 0; f < ringSet.getAtomContainerCount(); f++)
            {
                  if (!contains((IRing)ringSet.getAtomContainer(f)))
                  {
                        addAtomContainer(ringSet.getAtomContainer(f));
                  }
            }
      }

      /**
       * True, if at least one of the rings in the ringset cotains
       * the given atom.
       *
     * @param  atom Atom to check
       * @return      true, if the ringset contains the atom
       */
00157       public boolean contains(IAtom atom) {
            for (int i = 0; i < getAtomContainerCount(); i++) {
                  if (((IRing)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
       * 
       */
00173       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
       */
00187       public Object clone() throws CloneNotSupportedException {
            RingSet clone = (RingSet)super.clone();
            java.util.Iterator result = atomContainers();
            while (result.hasNext()) {
                  clone.addAtomContainer((IAtomContainer) ((IAtomContainer)result.next()).clone());
            }
            return clone;
      }

    /**
     * Returns the String representation of this RingSet.
     *
     * @return The String representation of this RingSet
     */
00201     public String toString() {
        StringBuffer buffer = new StringBuffer(32);
        buffer.append("RingSet(");
        buffer.append(this.hashCode());
        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();
    }
    
 }

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