Created
February 2, 2011 14:31
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Structure Diagram Generator
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| /* | |
| * To change this template, choose Tools | Templates | |
| * and open the template in the editor. | |
| */ | |
| /* | |
| * ImageRenderer.java | |
| * | |
| * Created on Feb 1, 2011, 11:02:52 PM | |
| */ | |
| /** | |
| * @author Harish Sankar | |
| * @version 1.0 | |
| */ | |
| import java.awt.Color; | |
| import java.awt.Dimension; | |
| import java.awt.Graphics2D; | |
| import java.awt.Image; | |
| import java.awt.Rectangle; | |
| import java.awt.Toolkit; | |
| import java.awt.image.BufferedImage; | |
| import java.util.ArrayList; | |
| import java.util.List; | |
| import java.util.logging.Level; | |
| import java.util.logging.Logger; | |
| import javax.swing.ImageIcon; | |
| import org.openscience.cdk.DefaultChemObjectBuilder; | |
| import org.openscience.cdk.Molecule; | |
| import org.openscience.cdk.exception.InvalidSmilesException; | |
| import org.openscience.cdk.interfaces.IMolecule; | |
| import org.openscience.cdk.layout.StructureDiagramGenerator; | |
| import org.openscience.cdk.renderer.AtomContainerRenderer; | |
| import org.openscience.cdk.renderer.font.AWTFontManager; | |
| import org.openscience.cdk.renderer.generators.BasicAtomGenerator; | |
| import org.openscience.cdk.renderer.generators.BasicBondGenerator; | |
| import org.openscience.cdk.renderer.generators.BasicSceneGenerator; | |
| import org.openscience.cdk.renderer.visitor.AWTDrawVisitor; | |
| import org.openscience.cdk.smiles.SmilesParser; | |
| import org.openscience.cdk.templates.MoleculeFactory; | |
| /** | |
| * | |
| * @author Hari | |
| */ | |
| public class ImageRenderer extends javax.swing.JFrame { | |
| /** Creates new form ImageRenderer */ | |
| public ImageRenderer() { | |
| initComponents(); | |
| Dimension screenSize = Toolkit.getDefaultToolkit().getScreenSize(); | |
| Dimension dim = new Dimension(screenSize.width-8, screenSize.height-40); | |
| this.setMinimumSize(dim); | |
| this.validate(); | |
| } | |
| /** This method is called from within the constructor to | |
| * initialize the form. | |
| * WARNING: Do NOT modify this code. The content of this method is | |
| * always regenerated by the Form Editor. | |
| */ | |
| @SuppressWarnings("unchecked") | |
| // <editor-fold defaultstate="collapsed" desc="Generated Code"> | |
| private void initComponents() { | |
| jTextField1 = new javax.swing.JTextField(); | |
| jLabel1 = new javax.swing.JLabel(); | |
| jButton1 = new javax.swing.JButton(); | |
| jPanel1 = new javax.swing.JPanel(); | |
| jLabel2 = new javax.swing.JLabel(); | |
| setDefaultCloseOperation(javax.swing.WindowConstants.EXIT_ON_CLOSE); | |
| jTextField1.setText("NC(CO)C(=O)O"); | |
| jLabel1.setText("Smiles String"); | |
| jButton1.setText("Generate"); | |
| jButton1.addActionListener(new java.awt.event.ActionListener() { | |
| public void actionPerformed(java.awt.event.ActionEvent evt) { | |
| jButton1ActionPerformed(evt); | |
| } | |
| }); | |
| jPanel1.setBackground(new java.awt.Color(255, 255, 255)); | |
| jPanel1.setBorder(javax.swing.BorderFactory.createEtchedBorder()); | |
| jPanel1.setForeground(new java.awt.Color(236, 233, 216)); | |
| javax.swing.GroupLayout jPanel1Layout = new javax.swing.GroupLayout(jPanel1); | |
| jPanel1.setLayout(jPanel1Layout); | |
| jPanel1Layout.setHorizontalGroup( | |
| jPanel1Layout.createParallelGroup(javax.swing.GroupLayout.Alignment.LEADING) | |
| .addComponent(jLabel2, javax.swing.GroupLayout.DEFAULT_SIZE, 376, Short.MAX_VALUE) | |
| ); | |
| jPanel1Layout.setVerticalGroup( | |
| jPanel1Layout.createParallelGroup(javax.swing.GroupLayout.Alignment.LEADING) | |
| .addComponent(jLabel2, javax.swing.GroupLayout.DEFAULT_SIZE, 246, Short.MAX_VALUE) | |
| ); | |
| javax.swing.GroupLayout layout = new javax.swing.GroupLayout(getContentPane()); | |
| getContentPane().setLayout(layout); | |
| layout.setHorizontalGroup( | |
| layout.createParallelGroup(javax.swing.GroupLayout.Alignment.LEADING) | |
| .addGroup(layout.createSequentialGroup() | |
| .addContainerGap() | |
| .addComponent(jPanel1, javax.swing.GroupLayout.DEFAULT_SIZE, javax.swing.GroupLayout.DEFAULT_SIZE, Short.MAX_VALUE) | |
| .addContainerGap()) | |
| .addGroup(layout.createSequentialGroup() | |
| .addGap(18, 18, 18) | |
| .addComponent(jLabel1) | |
| .addPreferredGap(javax.swing.LayoutStyle.ComponentPlacement.UNRELATED) | |
| .addComponent(jTextField1, javax.swing.GroupLayout.DEFAULT_SIZE, 209, Short.MAX_VALUE) | |
| .addPreferredGap(javax.swing.LayoutStyle.ComponentPlacement.RELATED) | |
| .addComponent(jButton1) | |
| .addGap(20, 20, 20)) | |
| ); | |
| layout.setVerticalGroup( | |
| layout.createParallelGroup(javax.swing.GroupLayout.Alignment.LEADING) | |
| .addGroup(layout.createSequentialGroup() | |
| .addContainerGap() | |
| .addGroup(layout.createParallelGroup(javax.swing.GroupLayout.Alignment.BASELINE) | |
| .addComponent(jLabel1) | |
| .addComponent(jButton1) | |
| .addComponent(jTextField1, javax.swing.GroupLayout.PREFERRED_SIZE, javax.swing.GroupLayout.DEFAULT_SIZE, javax.swing.GroupLayout.PREFERRED_SIZE)) | |
| .addPreferredGap(javax.swing.LayoutStyle.ComponentPlacement.RELATED) | |
| .addComponent(jPanel1, javax.swing.GroupLayout.DEFAULT_SIZE, javax.swing.GroupLayout.DEFAULT_SIZE, Short.MAX_VALUE) | |
| .addContainerGap()) | |
| ); | |
| pack(); | |
| }// </editor-fold> | |
| private void jButton1ActionPerformed(java.awt.event.ActionEvent evt) { | |
| try { | |
| // TODO add your handling code here: | |
| int WIDTH = 400; | |
| int HEIGHT = 400; | |
| // the draw area and the image should be the same size | |
| Rectangle drawArea = new Rectangle(WIDTH, HEIGHT); | |
| Image image = new BufferedImage(WIDTH, HEIGHT, BufferedImage.TYPE_INT_RGB); | |
| IMolecule triazole = MoleculeFactory.makeCyclobutane(); | |
| Molecule molecule = (Molecule) new SmilesParser(DefaultChemObjectBuilder.getInstance()).parseSmiles(jTextField1.getText()); | |
| StructureDiagramGenerator sdg = new StructureDiagramGenerator(); | |
| sdg.setMolecule(molecule); | |
| try { | |
| sdg.generateCoordinates(); | |
| } catch (Exception ex) { | |
| //Logger.getLogger(Main.class.getName()).log(Level.SEVERE, null, ex); | |
| } | |
| triazole = sdg.getMolecule(); | |
| // generators make the image elements | |
| List generators = new ArrayList(); | |
| generators.add(new BasicSceneGenerator()); | |
| generators.add(new BasicBondGenerator()); | |
| generators.add(new BasicAtomGenerator()); | |
| // the renderer needs to have a toolkit-specific font manager | |
| AtomContainerRenderer renderer = new AtomContainerRenderer(generators, new AWTFontManager()); | |
| // the call to 'setup' only needs to be done on the first paint | |
| renderer.setup(triazole, drawArea); | |
| // paint the background | |
| Graphics2D g2 = (Graphics2D) image.getGraphics(); | |
| g2.setColor(Color.WHITE); | |
| g2.fillRect(0, 0, WIDTH, HEIGHT); | |
| // the paint method also needs a toolkit-specific renderer | |
| renderer.paint(triazole, new AWTDrawVisitor(g2)); | |
| jLabel2.setIcon(new ImageIcon(image)); | |
| this.validate(); | |
| } catch (InvalidSmilesException ex) { | |
| Logger.getLogger(ImageRenderer.class.getName()).log(Level.SEVERE, null, ex); | |
| } | |
| } | |
| /** | |
| * @param args the command line arguments | |
| */ | |
| public static void main(String args[]) { | |
| java.awt.EventQueue.invokeLater(new Runnable() { | |
| public void run() { | |
| new ImageRenderer().setVisible(true); | |
| } | |
| }); | |
| } | |
| // Variables declaration - do not modify | |
| private javax.swing.JButton jButton1; | |
| private javax.swing.JLabel jLabel1; | |
| private javax.swing.JLabel jLabel2; | |
| private javax.swing.JPanel jPanel1; | |
| private javax.swing.JTextField jTextField1; | |
| // End of variables declaration | |
| } |
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