On Tue, Apr 14, 2015 at 3:43 AM, Rolf Huehne <rhue...@fli-leibniz.de> 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
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--
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
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