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RingSet.java

/* $RCSfile$
 * $Author$    
 * $Date$    
 * $Revision$
 * 
 * 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.*;

import java.io.Serializable;

/**
 * Maintains a set of Ring objects.
 *
 * @cdk.module data
 * @cdk.githash
 *
 * @cdk.keyword     ring, set of
 */
00039 public class RingSet extends AtomContainerSet implements Serializable, IRingSet, Cloneable {

00041       private static final long serialVersionUID = 7168431521057961434L;
      
      /** Flag to denote that the set is order with the largest ring first? */
00044       public final static int LARGE_FIRST = 1;
    /** Flag to denote that the set is order with the smallest ring first? */
00046       public final static int SMALL_FIRST = 2;
      
      /**
       * The constructor.
       *
       */
00052       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  
       */

00065       public IRingSet getRings(IBond bond)
      {
            IRingSet rings = bond.getBuilder().newRingSet();
            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  
       */

00087       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.   
       */

00110       public IRingSet getConnectedRings(IRing ring)
      {
            IRingSet connectedRings = ring.getBuilder().newRingSet();
            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.
       */
00137       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
       */
00156       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
       * 
       */
00172       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
       */
00186       public Object clone() throws CloneNotSupportedException {
        return super.clone();
      }

    /**
     * Returns the String representation of this RingSet.
     *
     * @return The String representation of this RingSet
     */
00195     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();
    }
    
 }

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