totalconnectionatom.java

化学图形处理软件

/*
 *  $RCSfile$
 *  $Author: Sushil Ronghe $
 *  $Date: 2007-04-12  $
 *  $Revision: 6631 $
 *
 *  Copyright (C) 2002-2006  The Chemistry Development Kit (CDK) project
 *
 *  Contact: [e-mail]
 *
 *  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.cdk.isomorphism.matchers.smarts;

import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.CDKConstants;

/**
 * 
 * @author niper
 */
public class TotalConnectionAtom extends SMARTSAtom {
	private static final long serialVersionUID = 2714616726873309671L;

	private int Count;

	private String Elem;

	/** Creates a new instance of TotalConnectionAtom */
	public TotalConnectionAtom() {
		Count = Default;
	}

	public TotalConnectionAtom(int m_XX) {
		Count = m_XX;
	}

	public void setSymbol(String ss) {
		Elem = ss;
	}

	public int getOperator() {
		if (ID != null && this.Count == Default)
			return 1;
		else if (ID != null && this.Count != Default)
			return 2;
		else if (this.Count == Default)
			return 3;
		else if (this.Count != Default)
			return 4;
		return 5;
	}

	public int getXX(IAtom atom) {
		if (atom.getProperty(CDKConstants.TOTAL_CONNECTIONS) != null)
			return ((Integer) atom.getProperty(CDKConstants.TOTAL_CONNECTIONS))
					.intValue();
		else
			return 0;
	}

	public boolean matches(IAtom atom) {
		switch (getOperator()) {
		case 1:
			return defaultOperatorCheck(atom) && (atom.getSymbol().equals(this.Elem));
		case 2:
			return nonDefaultOperatorCheck(atom) && (atom.getSymbol().equals(this.Elem));
		case 3:
			return defaultCheck(atom) && (atom.getSymbol().equals(this.Elem));
		case 4:
			return nonDefaultCheck(atom);
		default:
			return false;
		}
	};

	/*
	public boolean matches(IAtom atom) {
		if (matche(atom)) {
			if (atom.getSymbol().equals(this.Elem))
				return true;
			else
				return false;
		}
		return false;
	}
	*/

	private boolean defaultCheck(IAtom atom) {
		if (getXX(atom) != 0)
			return true;
		return false;
	}

	private boolean nonDefaultCheck(IAtom atom) {
		if (getXX(atom) != 0 && getXX(atom) == this.Count)
			return true;
		return false;
	}

	private boolean defaultOperatorCheck(IAtom atom) {
		if (getXX(atom) == 0)
			return true;
		return false;
	}

	private boolean nonDefaultOperatorCheck(IAtom atom) {
		if (getXX(atom) != 0 && getXX(atom) != this.Count)
			return false;
		return false;
	}

	public String toString() {
		return new String("TotalConnectionAtom (" + Count + ")");
	}
}