/* Copyright (C) 2008-2009 Gilleain Torrance <gilleain@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.
* All I ask is that proper credit is given for my 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.jchempaint.renderer;
import java.awt.geom.Rectangle2D;
import javax.vecmath.Point2d;
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IChemModel;
import org.openscience.cdk.interfaces.IAtomContainerSet;
import org.openscience.cdk.interfaces.IReaction;
import org.openscience.cdk.interfaces.IReactionSet;
/**
* @cdk.module renderbasic
*/
public class BoundsCalculator {
public static Rectangle2D calculateBounds(IChemModel chemModel) {
IAtomContainerSet moleculeSet = chemModel.getMoleculeSet();
IReactionSet reactionSet = chemModel.getReactionSet();
Rectangle2D totalBounds = null;
if (moleculeSet != null) {
totalBounds = calculateBounds(moleculeSet);
}
if (reactionSet != null) {
if (totalBounds == null) {
totalBounds = calculateBounds(reactionSet);
} else {
totalBounds = totalBounds.createUnion(
calculateBounds(reactionSet));
}
}
return totalBounds;
}
public static Rectangle2D calculateBounds(IReactionSet reactionSet) {
Rectangle2D totalBounds = new Rectangle2D.Double();
for (IReaction reaction : reactionSet.reactions()) {
Rectangle2D reactionBounds = calculateBounds(reaction);
if (totalBounds.isEmpty()) {
totalBounds = reactionBounds;
} else {
Rectangle2D.union(totalBounds, reactionBounds, totalBounds);
}
}
return totalBounds;
}
public static Rectangle2D calculateBounds(IReaction reaction) {
// get the participants in the reaction
IAtomContainerSet reactants = reaction.getReactants();
IAtomContainerSet products = reaction.getProducts();
if (reactants == null || products == null) return null;
// determine the bounds of everything in the reaction
Rectangle2D reactantsBounds = calculateBounds(reactants);
return reactantsBounds.createUnion(calculateBounds(products));
}
public static Rectangle2D calculateBounds(IAtomContainerSet moleculeSet) {
Rectangle2D totalBounds = new Rectangle2D.Double();
for (int i = 0; i < moleculeSet.getAtomContainerCount(); i++) {
IAtomContainer ac = moleculeSet.getAtomContainer(i);
Rectangle2D acBounds = calculateBounds(ac);
if (totalBounds.isEmpty()) {
totalBounds = acBounds;
} else {
Rectangle2D.union(totalBounds, acBounds, totalBounds);
}
}
return totalBounds;
}
public static Rectangle2D calculateBounds(IAtomContainer ac) {
// this is essential, otherwise a rectangle
// of (+INF, -INF, +INF, -INF) is returned!
if (ac==null || ac.getAtomCount() == 0) {
return new Rectangle2D.Double();
} else if (ac.getAtomCount() == 1) {
Point2d p = ac.getAtom(0).getPoint2d();
return new Rectangle2D.Double(p.x, p.y, 0, 0);
}
double xmin = Double.POSITIVE_INFINITY;
double xmax = Double.NEGATIVE_INFINITY;
double ymin = Double.POSITIVE_INFINITY;
double ymax = Double.NEGATIVE_INFINITY;
for (IAtom atom : ac.atoms()) {
Point2d p = atom.getPoint2d();
xmin = Math.min(xmin, p.x);
xmax = Math.max(xmax, p.x);
ymin = Math.min(ymin, p.y);
ymax = Math.max(ymax, p.y);
}
double w = xmax - xmin;
double h = ymax - ymin;
return new Rectangle2D.Double(xmin, ymin, w, h);
}
}