From: Robert H. <ha...@st...> - 2015-04-14 19:45:39
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On Tue, Apr 14, 2015 at 3:43 AM, Rolf Huehne <rh...@fl...> wrote: > On 04/13/2015 10:08 PM, Robert Hanson wrote: > > just the way it was implemented. But you can set atomName, atomType, and > > format in order to add string data to atoms. I'm sure that's not at all > > clear from the documentation. > > > Since 'atomName' and 'atomType' are used internally (e.g. for > determining Van der Waals radius or backbone atoms) one should rather > not mess around with these properties. > good point. > And the label is mainly intended (and needed) for providing information > to the user. And even if one could use it for other purposes it would > still be only a single additional property. > > One could of course use an associative array for storing extra > information. But the advantage of storing them as user-defined atom > properties would be to be able to make use of the advanced atom > selection capabilities of Jmol also for these properties. > > That really is the way to go. $ load $caffeine $ x = ["test" "here"] $ y = select(z;{*};x[z.atomno] = "test") $ print y ({0}) > Regards, > Rolf > > -- > > Rolf Huehne > Postdoc > > Leibniz Institute for Age Research - Fritz Lipmann Institute (FLI) > Beutenbergstrasse 11 > 07745 Jena, Germany > > Phone: +49 3641 65 6205 > Fax: +49 3641 65 6210 > E-Mail: rh...@fl... > Website: http://www.fli-leibniz.de > > Scientific Director: Prof. Dr. K. Lenhard Rudolph > Head of Administration: Dr. Daniele Barthel > Chairman of Board of Trustees: Dennys Klein > > VAT No: DE 153 925 464 > Register of Associations: No. 230296, Amtsgericht Jena > Tax Number: 162/141/08228 > > > > ------------------------------------------------------------------------------ > BPM Camp - Free Virtual Workshop May 6th at 10am PDT/1PM EDT > Develop your own process in accordance with the BPMN 2 standard > Learn Process modeling best practices with Bonita BPM through live > exercises > http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual- > event?utm_ > source=Sourceforge_BPM_Camp_5_6_15&utm_medium=email&utm_campaign=VA_SF > _______________________________________________ > Jmol-developers mailing list > Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-developers > -- Robert M. Hanson Larson-Anderson Professor of Chemistry Chair, Department of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 |