[Jmol-users] Bond lengths & valence sum calculation with Jmol?

[Alan H. <he...@il...>]

At 15:47 06/03/2007, Bob Hanson <ha...@st...> wrote:
>Alan, the latest incarnation of Jmol, 11.1.17, includes just the sort of thing you want, although not sorted. (Come now, you can do that on your own, right? :) )

Thanks Bob. I thought that it might already be possible with all the new things you have implemented. Yes, I should be able to sort the bonds if I have them in a nice javascript array, and probably I can also calculate the valence sum from them (though I am more familiar with calculations server side than client side).

BTW I was since told that CDC's Mercury CIF molecular viewer http://www.ccdc.cam.ac.uk/products/mercury/ although much less powerful than Jmol for structure visualisation, especially for inorganics, has bond-lengths built in under the MoreInfo menu. It even has powder pattern visualisation, which one day I would like to see in Java.

Alan (still catching up on all the new Jmol features).

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Dr Alan Hewat, ILL Grenoble, FRANCE<he...@il...>fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet)  http://www.ill.fr/dif/people/hewat/
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