RingClosingUtils.java

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/*
 *   DENOPTIM
 *   Copyright (C) 2019 Marco Foscato <marco.foscato@uib.no>
 * 
 *   This program is free software: you can redistribute it and/or modify
 *   it under the terms of the GNU Affero General Public License as published
 *   by the Free Software Foundation, either version 3 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 Affero General Public License for more details.
 *
 *   You should have received a copy of the GNU Affero General Public License
 *   along with this program.  If not, see <http://www.gnu.org/licenses/>.
 */
 
package denoptim.utils;
 
 
import java.util.ArrayList;
import java.util.List;
 
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
 
import denoptim.graph.Ring;
import denoptim.graph.Vertex;
import denoptim.graph.rings.RingClosingAttractor;
 
 
public class RingClosingUtils
{
 
//------------------------------------------------------------------------------    
 
    public static ArrayList<RingClosingAttractor> findAttractors(IAtomContainer mol)
    {
        ArrayList<RingClosingAttractor> attractors =
                                         new ArrayList<RingClosingAttractor>();
 
        for (IAtom atm : mol.atoms())
        {
            RingClosingAttractor rca = new RingClosingAttractor(atm,mol);
            if (rca.isAttractor())
                attractors.add(rca);
        }
 
        return attractors;
    }
 
//------------------------------------------------------------------------------
 
    public static boolean areSameRingsSet(List<Ring> oldCmb,
                               List<Ring> ringsComb)
    {
    // Compare size
    if (oldCmb.size() != ringsComb.size())
    {
        return false;
    }
 
    // Compare individual rings
    int checkedRings = 0;
    for (Ring rA : oldCmb)
    {
        Vertex headA = rA.getHeadVertex();
        Vertex tailA = rA.getTailVertex();
        for (Ring rB : ringsComb)
        {
        if (rA.getSize() != rB.getSize())
        {
            continue;
        }
        if (rB.contains(headA))
        {
                    Vertex headB = rB.getHeadVertex();
                    Vertex tailB = rB.getTailVertex();
            if ((headA == headB && tailA != tailB) ||
            (headA == tailB && tailA != headB))
            {
            return false;
            }
            else if ((headA == headB && tailA == tailB) ||
                             (headA == tailB && tailA == headB)) 
            {
            checkedRings++;
            }
        }
        }
    }
    if (oldCmb.size() != checkedRings)
    {
        return false;
    }
    return true;
    }
 
//------------------------------------------------------------------------------    
}