/* $RCSfile$ * $Author$ * $Date$ * $Revision$ * * Copyright (C) 2003-2007 The Chemistry Development Kit (CDK) project * * 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. * All we ask is that proper credit is given for our work, which includes * - but is not limited to - adding the above copyright notice to the beginning * of your source code files, and to any copyright notice that you may distribute * with programs based on this work. * * 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.layout; import java.awt.geom.Line2D; import java.awt.geom.Point2D; import java.util.Vector; import javax.vecmath.Point2d; import javax.vecmath.Vector2d; import org.openscience.cdk.interfaces.IAtom; import org.openscience.cdk.interfaces.IAtomContainer; import org.openscience.cdk.interfaces.IBond; import org.openscience.cdk.interfaces.IChemObject; import org.openscience.cdk.interfaces.IRingSet; import org.openscience.cdk.tools.LoggingTool; /** * Helper class for Structure Diagram Generation. Resolves atom or bond * overlaps after the actual SDG was done * * @author steinbeck * @cdk.created 2003-09-4 * @cdk.keyword layout * @cdk.keyword 2D-coordinates * @cdk.module sdg * @cdk.githash */ 00056 public class OverlapResolver { private org.openscience.cdk.tools.LoggingTool logger = null; double bondLength = 1.5; int maxSteps = 10000; public OverlapResolver() { logger = new LoggingTool(this); } /** * Main method to be called to resolve overlap situations. * * @param ac The atomcontainer in which the atom or bond overlap exists * @param sssr A ring set for this atom container if one exists, otherwhise null */ 00076 public double resolveOverlap(IAtomContainer ac, IRingSet sssr) { Vector overlappingAtoms = new Vector(); Vector overlappingBonds = new Vector(); logger.debug("Start of resolveOverlap"); double overlapScore = getOverlapScore(ac, overlappingAtoms, overlappingBonds); if (overlapScore > 0) { overlapScore = displace(ac, overlappingAtoms, overlappingBonds); } logger.debug("overlapScore = " + overlapScore); logger.debug("End of resolveOverlap"); return overlapScore; } /** * Makes a small displacement to some atoms or rings in the given * atomcontainer. * *@param ac The AtomContainer to work on *@param overlappingAtoms Description of the Parameter *@param overlappingBonds Description of the Parameter */ 00101 public double displace(IAtomContainer ac, Vector overlappingAtoms, Vector overlappingBonds) { OverlapPair op = null; IAtom a1 = null, a2 = null; Vector2d v1 = null, v2 = null; int steps = 0; int p = 0; double overlapScore = 0; double choice = 0; logger.debug("We are here because of an overlap situation."); //logger.debug("Overlap score: " + overlapScore); do{ /* we take a random overlapping * pair of atoms */ p = (int)(Math.random() * overlappingAtoms.size()); logger.debug("Taking overlap pair no. " + p); op = (OverlapPair)overlappingAtoms.elementAt(p); /* Now we have an overlapping pair of atoms * We calculate the 2D vector formed by the * positions of both and translate one of the atoms by * one tenth of a bond length */ a1 = (IAtom)op.chemObject1; a2 = (IAtom)op.chemObject2; v1 = new Vector2d(a1.getPoint2d()); v2 = new Vector2d(a2.getPoint2d()); v2.sub(v1); v2.normalize(); if(Double.isNaN(v2.x)) v2.x=0.01; if(Double.isNaN(v2.y)) v2.y=0.01; v2.scale(bondLength / 20.0); logger.debug("Calculation translation vector " + v2); choice = Math.random(); if (choice > 0.5) { a2.getPoint2d().add(v2); logger.debug("Random variable: " + choice + ", displacing first atom"); } else { a1.getPoint2d().sub(v2); logger.debug("Random variable: " + choice + ", displacing second atom"); } overlapScore = getOverlapScore(ac, overlappingAtoms , overlappingBonds); steps ++; }while(overlapScore > 0 && !(steps > maxSteps)); if (steps < 100) { logger.debug("Overlap situation resolved"); logger.debug("Overlap score: " + overlapScore); logger.debug(steps + " steps needed to clear situation"); } else { logger.debug("Could not resolve overlap situation"); logger.debug("Number of " + steps + " steps taken exceeds limit of " + maxSteps); logger.debug("Overlap score: " + overlapScore); } return overlapScore; } /** * Calculates a score based on the overlap of atoms and intersection of bonds. * The overlap is calculated by summing up the distances between all pairs of * atoms, if they are less than half the standard bondlength apart. * *@param ac The Atomcontainer to work on *@param overlappingAtoms Description of the Parameter *@param overlappingBonds Description of the Parameter *@return The overlapScore value */ 00183 public double getOverlapScore(IAtomContainer ac, Vector overlappingAtoms, Vector overlappingBonds) { double overlapScore = 0; overlapScore = getAtomOverlapScore(ac, overlappingAtoms); //overlapScore += getBondOverlapScore(ac, overlappingBonds); return overlapScore; } /** * Calculates a score based on the overlap of atoms. * The overlap is calculated by summing up the distances between all pairs of * atoms, if they are less than half the standard bondlength apart. * *@param ac The Atomcontainer to work on *@param overlappingAtoms Description of the Parameter *@return The overlapScore value */ 00201 public double getAtomOverlapScore(IAtomContainer ac, Vector overlappingAtoms) { overlappingAtoms.removeAllElements(); IAtom atom1 = null; IAtom atom2 = null; Point2d p1 = null; Point2d p2 = null; double distance = 0; double overlapScore = 0; double overlapCutoff = bondLength / 10; logger.debug("Bond length is set to " + bondLength); logger.debug("Now cyling through all pairs of atoms"); for (int f = 0; f < ac.getAtomCount(); f++) { atom1 = ac.getAtom(f); p1 = atom1.getPoint2d(); for (int g = f + 1; g < ac.getAtomCount(); g++) { atom2 = ac.getAtom(g); p2 = atom2.getPoint2d(); distance = p1.distance(p2); if (distance < overlapCutoff) { logger.debug("Detected atom clash with distance: " + distance + ", which is smaller than overlapCutoff " + overlapCutoff); overlapScore += overlapCutoff; overlappingAtoms.addElement(new OverlapPair(atom1, atom2)); } } } return overlapScore; } /** * Calculates a score based on the intersection of bonds. * *@param ac The Atomcontainer to work on *@param overlappingBonds Description of the Parameter *@return The overlapScore value */ 00241 public double getBondOverlapScore(IAtomContainer ac, Vector overlappingBonds) { overlappingBonds.removeAllElements(); double overlapScore = 0; IBond bond1 = null; IBond bond2 = null; double overlapCutoff = bondLength / 2; for (int f = 0; f < ac.getBondCount(); f++) { bond1 = ac.getBond(f); for (int g = f; g < ac.getBondCount(); g++) { bond2 = ac.getBond(g); /* bonds must not be connected */ if (!bond1.isConnectedTo(bond2)) { if (areIntersected(bond1, bond2)) { overlapScore += overlapCutoff; overlappingBonds.addElement(new OverlapPair(bond1, bond2)); } } } } return overlapScore; } /** * Checks if two bonds cross each other. * *@param bond1 Description of the Parameter *@param bond2 Description of the Parameter *@return Description of the Return Value */ 00277 public boolean areIntersected(IBond bond1, IBond bond2) { double x1 = 0, x2 = 0, x3 = 0, x4 = 0; double y1 = 0, y2 = 0, y3 = 0, y4 = 0; //Point2D.Double p1 = null, p2 = null, p3 = null, p4 = null; x1 = bond1.getAtom(0).getPoint2d().x; x2 = bond1.getAtom(1).getPoint2d().x; x3 = bond2.getAtom(0).getPoint2d().x; x4 = bond2.getAtom(1).getPoint2d().x; y1 = bond1.getAtom(0).getPoint2d().y; y2 = bond1.getAtom(1).getPoint2d().y; y3 = bond2.getAtom(0).getPoint2d().y; y4 = bond2.getAtom(1).getPoint2d().y; Line2D.Double line1 = new Line2D.Double(new Point2D.Double(x1, y1), new Point2D.Double(x2, y2)); Line2D.Double line2 = new Line2D.Double(new Point2D.Double(x3, y3), new Point2D.Double(x4, y4)); if (line1.intersectsLine(line2)) { logger.debug("Two intersecting bonds detected."); return true; } return false; } /** * A little helper class to store pairs of overlapping atoms. * *@author steinbeck *@cdk.created October 1, 2003 */ 00311 public class OverlapPair { IChemObject chemObject1 = null; IChemObject chemObject2 = null; /** * Constructor for the OverlapPair object. * * @param co1 Description of the Parameter * @param co2 Description of the Parameter */ 00323 public OverlapPair(IChemObject co1, IChemObject co2) { chemObject1 = co1; chemObject2 = co2; } } }

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