[Jmol-developers] error when calling Jmol view from CDK code

[Rajarshi G. <rx...@ps...>]

Hi,
  I'm using the latest version of the CDK and a Jmol version
corresponding to 10.00.40, though the problem also occurs with the
latest CVS version of Jmol

I have the following code to display a Molecule object:

import java.awt.Container;
import java.awt.event.WindowAdapter;
import java.awt.event.WindowEvent;

import javax.swing.JFrame;

import org.jmol.api.JmolViewer;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.Molecule;
import org.openscience.cdk.AtomContainer;

public class ViewMolecule3D {
	JmolPanel jmolPanel;

	AtomContainer molecule = null;

	String filename = null;

	final static String strScript = "";

	public ViewMolecule3D(IMolecule molecule) {
		this.molecule = (AtomContainer)molecule;
	}

	public ViewMolecule3D(String filename) {
		this.filename = filename;
	}

	public void show() {
		JFrame frame = new JFrame("Molecule Viewer");
		frame.addWindowListener(new ApplicationCloser());
		Container contentPane = frame.getContentPane();

		this.jmolPanel = new JmolPanel();
		contentPane.add(jmolPanel);
		frame.setSize(300, 300);
		frame.setVisible(true);

		JmolViewer viewer = jmolPanel.getViewer();

		if (this.molecule != null)
			viewer.openClientFile("", "", this.molecule);
		else if (this.filename != null) {
		}

		String strError = viewer.getOpenFileError();
		if (strError != null)
			System.out.println(strError);
	}

However when I call 

new ViewMolecule3D(someMolecule) I get 

Cannot display data in model: clientFile must be instance of AtomContainer or ChemFile
Cannot display data in model: clientFile must be instance of AtomContainer or ChemFile
Error in conditionCall.JavaException(cond) :
        Java exception: java.lang.NullPointerException:

I'm a little confused as I am coercing the Molecule to an AtomContainer

Any pointers would be appreciated

Thanks,

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Rajarshi Guha <rx...@ps...> <http://jijo.cjb.net>
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