set up a DATA command for atom properties or put them in an array X
and just issue
{*}.partialCharge = X
On Wed, Aug 15, 2012 at 10:47 AM, Howard Feldman <feld...@chemcomp.com> wrote:
> Hi,
>
> I have a jmol script in which I want to set a value from [0, 1] for every
> atom, to be used exclusively for atom coloring. I know which value is
> assigned to each atom (obviously) and decided to store the values as
> 'partialCharge' and then color by that, since I don't think it is used for
> anything else. However when there are thousands of atoms, this can be quite
> slow - several seconds - to execute the several thousand
> {[ALA]32:A.N}.partialCharge=0.95; type commands.
>
> My question is, is there a better way to do this? Would it be any faster to
> load them into an array and set them all at once somehow? Which scripting
> commands would I use and how would I map the values to the atoms they belong
> to in this case?
>
> If any more details are required let me know. Hope someone can advise.
>
> Regards,
> Howard
>
> --
> ------------------------------
> Howard Feldman
> Research Scientist
> Chemical Computing Group Inc.
> T.(514)393-1055 x144 | F.(514)874-9538
> hfeld...@chemcomp.com | www.chemcomp.com
>
>
>
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St. Olaf College
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-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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