You need to store them in a variable at some point before you start moving
things. Really, Paul, you are among the first to experiment with this, so
understand that it could be trickier than I make it out to be!
On Sun, May 8, 2011 at 3:29 PM, Paul Pillot <paul.pil...@ac-orleans-tours.fr
> wrote:
> It works great now ! Thanks Bob !
> You mentioned in one of your previous messages that one can use the ROTATE
> COMPARE command to move the chains smoothly back to where they came from.
> I've seen in the docs that the ROTATE COMPARE command requires the
> coordinates from the previous position to be stored (eg : {2.1}.all.xyz).
>
I think that's {2.1}.xyz.all -- xyz coordinates (all of them, as an
array, not just the average). The "smooth change" would require that you
have the coordinates specifically of the atoms that have been moved. In my
case, I was moving the first model in the second file. So I saved just those
coordinates. Might be tricky to set this up with any atoms the user moves.
You can always get them back, but not necessarily smoothly. For that we
might need a new "morph" command.
Bob
> Is it indeed required to do so before starting the SET PICKING
> DRAGMOLECULE, or is there an atom property trick that stores these initial
> coordinates allowing to smoothly rewind the motion ?
> Paul
>
> Le 8 mai 2011 à 21:44, Robert Hanson a écrit :
>
> Problem was exactly as described -- once ROTATE COMPARE is used, then any
> future rotation is accompanied by an unwanted translation.
>
> See http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip for this
> update. (Jmol 12.1.46) It will be fixed also in the next release of 12.0
> (12.0.43), probably later this week. Let me know if you need that sooner.
>
>
> Bob
>
>
>
>
>
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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
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