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 ______________________________________________ ------------------------------------------------------------------------------ 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 Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
