Something like this (Jmol 12.1)
var imin = 0;
var dmin = 1000000;
for(x in {*}){var d = x.distance({1 1 1});if (d < dmin) {dmin = d;i =
x.atomindex} }
print "The closest atom is " + {atomindex = imin}.label()
On Wed, Mar 30, 2011 at 12:58 AM, Paul Pillot <
paul.pil...@ac-orleans-tours.fr> wrote:
> The within selector allows you to make a selection of all atoms within a
> given radius form a point :
> select within (distance,{x y z})
> It won't give you just the closest...
>
> I think it is feasible with Jmol math, where you can create an array of
> atoms, then calculate an array of distances from a point (using the distance
> function) and sort that array to get the smallest distance. I am not
> literate enough in Jmol math subtleties to provide you with further hints...
>
> -Paul
>
> Le 30 mars 2011 à 02:06, Yingjie Lin a écrit :
>
> > Hi Jmolers,
> >
> > I need to find the nearest atom(s) to a given point. What I can think of
> is the following:
> >
> > [pseudocode]
> >
> > get atoms within a 1*1 boundbox
> > if ( some atoms are found) {
> > return these atoms;
> > stop;
> > } else {
> > get atoms within a 2*2 boundbox;
> > if ( some atoms are found) {
> > return these atoms;
> > stop;
> > else {
> > ......
> > }
> > }
> > [/pseudocode]
> > The searching stops at 5*5, since I am not interested in something that
> far away.
> > Is there a better way to do this?
> >
> > Thank you.
> >
> > Yingjie
>
>
>
>
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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
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