[EMAIL PROTECTED] wrote:
The same approach could also be used to build the script for a full
dump. Instead of using the selected atoms, the atoms with the same
properties could be grouped in a first step. Then the described approach
could be used for each of these groups. I know that I have simplified
things, but I just wanted to present the general idea.
It's certainly an interesting challenge -- the goal, to provide a
"snapshot" of the state of the system. There are two logical
approaches I can think of:
a) a record of scripts run.
b) a dump of properties for every single atom, preferably grouped into
sets.
While you suggest that there could be hundreds or thousands of selects
-- this is not a real problem. A general solution is needed.
Let's see what Miguel thinks.
I guess it might work, but depending of the kind and number of commands
it might even take minutes to follow all the commands.
Oh, I doubt that. Remember, no rendering while this is running. Jmol
is exceptionally fast. But let's keep thinking about this. At least I
should be able to have for you a mechanism that allows script history
to be delivered. Orientation is not an issue -- there is only one
final orientation. So it's just select/operate, select/operate, etc.,
and one final orientation setting.
And the combined
script might be really large.
I think it's worth experimenting with.
--
Robert M. Hanson, [EMAIL PROTECTED], 507-646-3107
Professor of Chemistry, St. Olaf College
1520 St. Olaf Ave., Northfield, MN 55057
mailto:[EMAIL PROTECTED]
http://www.stolaf.edu/people/hansonr
"Imagination is more important than knowledge." - Albert Einstein
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