Right. If the user has specified
{xxx}.ionic = .....
then those values will be used.
On Thu, Mar 4, 2010 at 10:33 AM, Alan Hewat <he...@ill.fr> wrote:
> That looks good Bob. I understand that if the atoms are charged according
> to the CIF file, Jmol will use percentage bounds of the sum of the pairs
> of ionic radii, either those hard coded into Jmol or those input according
> to your previous extension. If the atoms are not charged, the bonding
> radius as defined by Jmol will be used in default.
>
> Thanks again for a rapid solution, as usual :-) Alan.
>
> Robert Hanson said:
> > Got it! Turned out to be a very simple addition to the code.
> >
> > connect 80% 120% .....
> >
> > The percent means "combined nominal bonding radius"
> > If the atoms are charged, this is the ionic radius, possibly defined by
> > the user. If the atoms are uncharged, this is the covalent/ionic radius
> > that depends upon charge and is predefined by Jmol.
> >
> > So you can set this for the minimum or the maximum. Jmol 11.9.32 will
> also
> > read "-0.80" as "80%" in this context, but I think "80%" is a clearer
> > syntax and will be the suggested method.
> >
> > see http://chemapps.stolaf.edu/jmol/docs/examples-11/Jmol-11.zip
> >
> >
> > Bob
> >
> > On Sun, Feb 28, 2010 at 5:39 PM, Alan Hewat <he...@ill.fr> wrote:
> >
> >> Whether bonds connecting atoms are drawn or not should depend on the sum
> >> of the atom or ionic radii, and should not have to be specified as a
> >> distance for each atom pair. For example, instead of connecting atom
> >> sets within a range of distances in Angstroms eg:
> >>
> >> connect (~cations) (~anions) 0.8 2.5;
> >>
> >> it would be good to be able to connect them within a range of fractions
> >> of their combined ionic or atomic radii eg:
> >>
> >> connect (~cations) (~anions) 0.8 1.2 ionic;
> >> or
> >> connect (~cations) (~anions) 0.8 1.2 atomic;
> >>
> >> Alan
> ______________________________________________
> Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
> <alan.he...@neutronoptics.com> +33.476.98.41.68
> http://www.NeutronOptics.com/hewat
> ______________________________________________
>
>
>
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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
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