smilesviewerfordeterministicgenerator.java

化学图形处理软件

/* $RCSfile$
 * $Author: egonw $
 * $Date: 2007-01-04 18:26:00 +0100 (Thu, 04 Jan 2007) $
 * $Revision: 7634 $
 *
 * Copyright (C) 1997-2000  The JChemPaint project
 * Copyright (C) 2000-2007  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.applications.demo;

import java.awt.BorderLayout;
import java.awt.Button;
import java.awt.Checkbox;
import java.awt.Container;
import java.awt.Dimension;
import java.awt.FlowLayout;
import java.awt.TextField;
import java.awt.event.ActionListener;
import java.awt.event.WindowAdapter;

import javax.swing.JApplet;
import javax.swing.JFrame;
import javax.swing.JPanel;

import org.openscience.cdk.DefaultChemObjectBuilder;
import org.openscience.cdk.Molecule;
import org.openscience.cdk.applications.swing.MoleculeListViewer;
import org.openscience.cdk.applications.swing.MoleculeViewer2D;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.layout.StructureDiagramGenerator;
import org.openscience.cdk.smiles.SmilesParser;

/**
 * @cdk.module  applications
 * @cdk.require swing
 */
public class SmilesViewerforDeterministicGenerator extends JApplet implements ActionListener{
	
	static final long serialVersionUID = 3968754411807170822L;
	
	String s = "";
	TextField textField = null;
	String smilesString = "";
	Button drawButton = null;
	Checkbox toggleSymbols = null;
	Checkbox toggleHydrogens = null;
	Checkbox toggleNumbers = null;
	static boolean isApplication = false;
	
	public static void main(String[] args)
	{
		isApplication = true;
		JFrame frame = new JFrame();
		SmilesViewerforDeterministicGenerator sv = new SmilesViewerforDeterministicGenerator();
		sv.init();
		frame.addWindowListener(sv.getAWindowAdapter());
		frame.getContentPane().add(sv);
		frame.pack();
		frame.setVisible(true);

	}

	public void init(){
		Container contentPane=getContentPane();
		contentPane.setLayout(new BorderLayout());
		textField = new TextField(30);
		textField.addActionListener(this);
		JPanel northPanel = new JPanel();
		JPanel southPanel = new JPanel();
		northPanel.setLayout(new FlowLayout());
		southPanel.setLayout(new FlowLayout());
		drawButton = new Button("Draw");
		drawButton.addActionListener(this);
		northPanel.add(textField);
		northPanel.add(drawButton);
		contentPane.add("North", northPanel);		
		toggleSymbols = new Checkbox("Draw Element Symbols");
		toggleHydrogens = new Checkbox("Draw Hydrogens");
		toggleNumbers = new Checkbox("Draw Numbers");		
		
		toggleSymbols.setState(false);
		toggleHydrogens.setState(false);
		toggleNumbers.setState(false);
		
		southPanel.add(toggleSymbols);
		southPanel.add(toggleHydrogens);		
		southPanel.add(toggleNumbers);			
		
		contentPane.add("South", southPanel);
	}
	
	public WindowAdapter getAWindowAdapter()
	{
		return new AWindowAdapter();
	}
	

	public void actionPerformed (java.awt.event.ActionEvent e){
			if (e.getSource() == drawButton || e.getSource() == textField){
				smilesString = textField.getText();
				JFrame frame = new JFrame(smilesString);
				frame.getContentPane().setLayout(new BorderLayout());
				try
				{
					MoleculeListViewer mlv;
					mlv = new MoleculeListViewer();
					mlv.setMolViewDim(new Dimension(400, 600));
					SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
					IMolecule mol=sp.parseSmiles(smilesString);
					StructureDiagramGenerator sdg = new StructureDiagramGenerator();
					MoleculeViewer2D mv = new MoleculeViewer2D();
                    mv.getRenderer2DModel().setDrawNumbers(toggleNumbers.getState());
                    mv.getRenderer2DModel().setKekuleStructure(toggleSymbols.getState());
                    mv.getRenderer2DModel().setShowImplicitHydrogens(toggleHydrogens.getState());
					sdg.setMolecule((Molecule) mol.clone());
					sdg.generateCoordinates();
					mv.setAtomContainer(sdg.getMolecule());
					mlv.addStructure(mv);
				}
				catch(Exception exc)
				{
					System.out.println(exc);
                }
			}
	}
	
	
	class AWindowAdapter extends java.awt.event.WindowAdapter
	{
		public void windowClosing(java.awt.event.WindowEvent we)
		{
			JFrame frame = (JFrame)we.getWindow();
			frame.setVisible(false);
			frame.dispose();
			if (isApplication) System.exit(0);
		}
	}
	
}