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On Tuesday 14 September 2004 16:52, Peter Murray-Rust wrote:
> Greetings
> I would like to do the following:
> - create a Jmol swing component (ideally a JPanel but could be a JFrame)
It's a JPanel, see below.
> - send it a CML Molecule
Use e.g. viewer.openStringInline((String)cmlString), see below.
> - display the molecule under Jmol control
Not sure what you mean with that... but scripting is possible, and by default
its rotable etc...
> I have found Jmol.and CMLReader in jmol-9 source. The CMLReader needs a
> DisplayControl, but I can't find where to construct this. We talked with
> Miguel 2 months back and I seem to think it is fairly simple..
Please use the code from HEAD...
See the Jmol/examples directory. This is a snippet from the Integration.java
in that dir:
public static void main(String[] argv) {
JFrame frame = new JFrame("Hello");
frame.addWindowListener(new ApplicationCloser());
Container contentPane = frame.getContentPane();
JmolPanel jmolPanel = new JmolPanel();
contentPane.add(jmolPanel);
frame.setSize(300, 300);
frame.setVisible(true);
JmolViewer viewer = jmolPanel.getViewer();
// viewer.openFile("../samples/caffeine.xyz");
// viewer.openFile("http://database.server/models/1pdb.pdb.gz";);
viewer.openStringInline(strHOH);
viewer.evalString(strScript);
String strError = viewer.getOpenFileError();
if (strError != null)
System.out.println(strError);
}
final static String strHOH =
"3\n" +
"water\n" +
"O 0.0 0.0 0.0\n" +
"H 0.76923955 -0.59357141 0.0\n" +
"H -0.76923955 -0.59357141 0.0\n";
> If that works I would then ideally wish to pass it a set of CML molecules
> to animate...
Jmol v9 supported a <list> of <molecule>s... not sure about the CMLReader in
HEAD, but that would be trivial to add... (the CMLReader is in
src/org/jmol/adapter/smarter/CmlReader.java)
Egon
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