OK. something like this should do it:
function fixAtomNumbers() {
var j = 1;
var n = {*}.atomIndex.max
for (var i = 0; i <= n; i++){
if ({atomindex=i}) {
{atomindex=i}.atomno = j++
}
}
}
On Thu, Sep 29, 2011 at 9:19 AM, jenheta da silva <[email protected]> wrote:
> Thanks a lot, Bob.
>
> Yes, I was referring to the labels.
> As we are using jmol to grab all UFF parameters, this
> numbering system is particularly relevant.
>
> I will just change the labels prior the minimization step.
>
> Thanks,
>
> Jen.
>
>
>
> ------------------------------------------------------------------------------
> All the data continuously generated in your IT infrastructure contains a
> definitive record of customers, application performance, security
> threats, fraudulent activity and more. Splunk takes this data and makes
> sense of it. Business sense. IT sense. Common sense.
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>
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
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
------------------------------------------------------------------------------
All the data continuously generated in your IT infrastructure contains a
definitive record of customers, application performance, security
threats, fraudulent activity and more. Splunk takes this data and makes
sense of it. Business sense. IT sense. Common sense.
http://p.sf.net/sfu/splunk-d2dcopy1
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
