From: Otis R. <ot...@ch...> - 2010-02-19 21:04:39
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Rolf, Yup, that seems to work for getting the atomIndex. It just took a while for me to find the correct dot notation by playing with: var z={*}.atomIndex.max;echo @z; I'm new to the math component of Jmol, so I'm doing a lot of trial and error with math notation right now. I have not tried your other approach yet because I think it just sunk in as I read you last note. Did you mean select{*). add the carbon atom code here select unselected ??? Otis On Fri, Feb 19, 2010 at 2:37 PM, Rolf Huehne <rh...@fl...> wrote: > Otis Rothenberger schrieb: > > Subsequent methylamine to ethylamine adds the carbon atom, but it will > > not connect, nor will it add hydrogens. Checking all three atomInfo's > > shows the problem. There is atomIndex confusion with all the deleting > > and adding going on. The array lengths are correct, but atomIndex > > problems start with the generated methylamaine. They run 0,4,5,6,7,8,9. > > It looks like deleted H's are taken out of the counting sequence. > > > I wwas suspecting that deletions might interfere. That's why I proposed > (unlike Bob) to determine the current maximum atomIndex and then add 1 > to it. Unless deleted atomIndex numbers are refused this should work. > > Have you tried my other proposal to store the old atoms as an atomset > and use the set to determine the new atom? > This should work in any case. > > Regards, > Rolf > > > ------------------------------------------------------------------------------ > 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 > Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-users > > > -- Otis Rothenberger http://chemagic.org |