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Thanks
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 meant that the menus would appear...
> 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...
I am struggling to get this. I get the message that pserver is not supported. Is this a client or SF problem?
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...
Yes - and it works beautifully. I shall show this shortly (I hope)
not sure about the CMLReader in HEAD, but that would be trivial to add...
As long as I know how to package it after reading...
(the CMLReader is in src/org/jmol/adapter/smarter/CmlReader.java)
P.
Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069
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