select molecule=1
select molecule=2
etc.
or
var n = {*}[0].molecule # molecule of the last atom
for (var i = 1; i < n; i++ ) {
x = {molecule=i}
print "molecule " + i + " is " + x
}
On Mon, Feb 22, 2010 at 3:46 PM, Thomas Stout <[email protected]>wrote:
> OOPS - just found this in my Drafts folder from last week....
> -------------------------------------------
>
> Thanks Angel - that was certainly one of my problems! I now realize
> that I need a slightly more complicated approach. For the general case
> of "N" molecules in the asymmetric unit, is there a designation of
> "molecule(x)", where x runs from 1 to N? If not, I'll write a loop to
> find them & register them into variables...
>
> -Tom
>
> Sent from a tiny virtual keyboard.
>
> On Feb 19, 2010, at 5:11 PM, Angel Herráez <[email protected]>
> wrote:
>
> > The syntax is not correct:
> >
> > measure RANGE 1.8 3.2 (within(molecule,_F)) (not within(molecule,_F))
> >
> >
> >
> > ---
> > ---
> > ---
> > ---------------------------------------------------------------------
> > Download Intel® Parallel Studio Eval
> > Try the new software tools for yourself. Speed compiling, find bugs
> > proactively, and fine-tune applications for parallel performance.
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> > http://p.sf.net/sfu/intel-sw-dev
> > _______________________________________________
> > Jmol-users mailing list
> > [email protected]
> > https://lists.sourceforge.net/lists/listinfo/jmol-users
>
>
> ------------------------------------------------------------------------------
> Download Intel® Parallel Studio Eval
> Try the new software tools for yourself. Speed compiling, find bugs
> proactively, and fine-tune applications for parallel performance.
> See why Intel Parallel Studio got high marks during beta.
> http://p.sf.net/sfu/intel-sw-dev
> _______________________________________________
> Jmol-users mailing list
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> https://lists.sourceforge.net/lists/listinfo/jmol-users
>
--
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
------------------------------------------------------------------------------
Download Intel® Parallel Studio Eval
Try the new software tools for yourself. Speed compiling, find bugs
proactively, and fine-tune applications for parallel performance.
See why Intel Parallel Studio got high marks during beta.
http://p.sf.net/sfu/intel-sw-dev
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