Exemplo n.º 1
0
 public static void main(String[] args) {
   Example4 ef = new Example4();
   try {
     final String molS = "C1C2=CC=CC=C2C3=C4CC5=CC=CC=C5C4=C6CC7=CC=CC=C7C6=C13";
     Molecule mol = MolImporter.importMol(molS);
     PolarizabilityPlugin plugin = new PolarizabilityPlugin();
     plugin.setMolecule(mol);
     plugin.run();
     ArrayList values = new ArrayList();
     java.text.NumberFormat nf = java.text.NumberFormat.getInstance();
     nf.setMaximumFractionDigits(3);
     for (int i = 0; i < mol.getAtomCount(); i++) {
       values.add(Float.valueOf(nf.format(((Double) plugin.getResult(i)).floatValue())));
     }
     mol.hydrogenize(true);
     for (int i = 0; i < mol.getExplicitHcount(); i++) {
       values.add(new Double(0));
     }
     ef.setPlugin(plugin);
     JFrame frame = ef.createSpaceFrame(mol, values);
     frame.setTitle("Polarizability");
     java.net.URL u = ef.getClass().getResource("/chemaxon/marvin/space/gui/mspace16.gif");
     frame.setIconImage(
         Toolkit.getDefaultToolkit().createImage((java.awt.image.ImageProducer) u.getContent()));
     frame.setVisible(true);
   } catch (Exception e) {
     e.printStackTrace();
   }
 }
Exemplo n.º 2
0
 public static double round(double d, int ic) {
   NumberFormat nf = java.text.NumberFormat.getInstance();
   nf.setMaximumFractionDigits(ic);
   nf.setMinimumFractionDigits(ic);
   return Double.parseDouble((nf.format(d)).replaceAll(",", ".").replaceAll("", ""));
 }