Thanks Bob,
I knew I was going to have to un-kludge, but kludging is fun - makes me learn
more Jmol script. I had no idea that you could do this:
{selection}.length
That can come in handy.
Otis
--
Otis Rothenberger
o...@chemagic.com
http://chemagic.com
> On Aug 25, 2015, at 7:01 AM, Robert Hanson <hans...@stolaf.edu> wrote:
>
>
>
> On Mon, Aug 24, 2015 at 9:30 PM, Otis Rothenberger <osrot...@chemagic.com
> <mailto:osrot...@chemagic.com>> wrote:
> Bob,
>
> In the world of my small molecule app, I only found these two problems with
> the new JSmol:
>
> 1) The calculate partial charge - MEP special case for alkanes is an easy
> kludge fix per my previous note. This alkane effect was not present in the
> older JSmol I was using.
>
>
> that's fixed. It was very simple
>
> 2) The compare methane special case is also an easy kludge fix. This was
> present in the older JSmol. I just missed it because it did not bring up an
> alert box. The new JSmol version brings up a lengthy JavaScript alert box if
> you try to compare two methanes.
>
>
> dont kludge. It's fixed
>
> kludge is to test for two things before compare. Test for 2 models AND
> "carbon and connected(4,hydrogen)}.length” being equal to 2.
>
> Kludge is used here so that I don’t have to use that other term that you
> don’t like.
>
> Otis
>
>
> --
> Otis Rothenberger
> o...@chemagic.com <mailto:o...@chemagic.com>
> http://chemagic.com <http://chemagic.com/>
>
> > On Aug 24, 2015, at 8:06 PM, Otis Rothenberger <osrot...@chemagic.com
> > <mailto:osrot...@chemagic.com>> wrote:
> >
> > Bob,
> >
> > I should have tested further. It appears that compare is only failing on
> > methane/methane. I guess that I never compared methane to methane before.
> > Once either model is not methane, compare seems to be OK.
> >
> > Otis
> > --
> > Otis Rothenberger
> > o...@chemagic.com <mailto:o...@chemagic.com>
> > http://chemagic.com <http://chemagic.com/>
> >
> >> On Aug 24, 2015, at 1:41 PM, Rolf Huehne <rhue...@fli-leibniz.de
> >> <mailto:rhue...@fli-leibniz.de>> wrote:
> >>
> >> On 08/24/2015 07:33 PM, Robert Hanson wrote:
> >>> I'll upload a new version and see if that fixes it. I can't tell from this
> >>> exactly what is going on. Maybe a JS file caching issue? Rolf, you might
> >>> also make sure your cache is fully cleared.
> >>>
> >> Caching shouldn't be a problem with the 'Jena3D Viewer' because each
> >> Jmol version gets its own directory on the server within the URL.
> >>
> >> Regards,
> >> Rolf
> >>
> >> --
> >>
> >> Rolf Huehne
> >> Postdoc
> >>
> >> Leibniz Institute for Age Research - Fritz Lipmann Institute (FLI)
> >> Beutenbergstrasse 11
> >> 07745 Jena, Germany
> >>
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> >> Website: http://www.fli-leibniz.de <http://www.fli-leibniz.de/>
> >>
> >> Scientific Director: Prof. Dr. K. Lenhard Rudolph
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> --
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> Chair, Department of Chemistry
> St. Olaf College
> Northfield, MN
> http://www.stolaf.edu/people/hansonr <http://www.stolaf.edu/people/hansonr>
>
>
> 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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