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 <[EMAIL PROTECTED]> <http://jijo.cjb.net>
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