OK, I see. Right. Ranges were being set by actual atom charges, not the ones
out on the isosurface itself. This should be fixed. Will upload and release.
On Mon, Sep 6, 2010 at 10:46 AM, Robert Hanson <hans...@stolaf.edu> wrote:
> It's a bug in the color encoder for both 12.0 and 12.1. I'll take a look at
> it.
>
>
>
>
>
>
>
>
>
> On Mon, Sep 6, 2010 at 9:35 AM, Otis Rothenberger
> <osrot...@chemagic.com>wrote:
>
>> Bob,
>>
>> The load filter picking up the ESP charges rather than the Mulliken
>> charges works quite well.
>>
>> Jmol 12.1.10_dev, however, seems to bring with it a change in mep
>> display. We're loading the cyclohexadienyl cation, and in 12.1.7, I
>> could light it up red through blue (explained below) with:
>>
>> isosurface color range all resolution 6 solvent map mep translucent
>>
>> With the above script does not paint red through blue any longer.
>>
>> I actually like what the above code produces (blue through yellow), and
>> understandably it took the ESP charges to make this point. It's a
>> cation, and the above surface rendering code makes the EAS direction
>> point we want to make, while at the same time declaring that it's a dang
>> cation. BUT my partner in this project wants the surface painting to
>> look "just like Spartan!" - all colors (roygb) over max min of the cation.
>>
>> The above Jmol code accomplished this in 12.1.7 - not so in 12.1.10_dev.
>> I've also tried the following in 12.1.10_dev with no success:
>>
>> var x={*}.partialCharge.min;var y={*}.partialCharge.max;isosurface color
>> range @x @y colorscheme "roygb" resolution 6 solvent map mep translucent
>>
>> var x={*}.partialCharge.min;var y={*}.partialCharge.max;isosurface color
>> range all colorscheme "roygb" resolution 6 solvent map mep translucent
>>
>> var x={*}.partialCharge.min;var y={*}.partialCharge.max;isosurface color
>> range @x @y colorscheme "roygb" resolution 6 solvent map mep translucent
>>
>> It gives the same chemically reasonable rendering - i.e. not "just like
>> Spartan." Is there any way to still get the full color range affect in
>> 12.1.10_dev?
>>
>> Otis
>>
>> --
>> Otis Rothenberger
>> chemagic.com
>>
>>
>>
>>
>>
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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
>
--
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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