/* Copyright (C) 2006-2007  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.tools.features;

import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.tools.DataFeatures;

/**
 * Utility that helps determine which data features are present.
 *
 * @author egonw
 * @cdk.githash
 *
 * @see    DataFeatures
 */
public class MoleculeFeaturesTool {

    public static boolean hasPartialCharges(IAtomContainer molecule) {
        for (IAtom atom : molecule.atoms())
            if (atom.getCharge() != 0.0000) return true;
        return false;
    }

    public static boolean hasFormalCharges(IAtomContainer molecule) {
        for (IAtom atom : molecule.atoms())
            if (atom.getFormalCharge() != 0) return true;
        return false;
    }

    public static boolean hasElementSymbols(IAtomContainer molecule) {
        for (IAtom atom : molecule.atoms()) {
            if (atom.getSymbol() != null && atom.getSymbol().length() > 0) return true;
        }
        return false;
    }

    /**
     * Checks whether all bonds have exactly two atoms.
     */
    public static boolean hasGraphRepresentation(IAtomContainer molecule) {
        for (IBond bond : molecule.bonds())
            if (bond.getAtomCount() != 2) return false;
        return true;
    }

}
