[Chimera-users] Step through trajectory from command line?
kfurse at nd.edu
Wed Mar 5 08:28:19 PST 2008
> There is no command for advancing trajectory frames. Perhaps you
> can detail the scenario that you need this for and why the per-frame
> scripting of the MD Movie tool doesn't cover your needs. Are you
> trying to completely automate the production of a movie from a
> trajectory or some such?
> Even if there were a command to advance the trajectory, how would
> you know when to stop? There are no "flow control" statements (if
> statements/for loops/functions) in the Chimera command language. I
> think you will have to use Python scripting for completely automating
> trajectory-related scripting. I can provide assistance there.
You are correct in your assessment--I don't know Python, but I do know Perl so I
just wanted to use Perl to produce a line by line Chimera script that would do
some zooms and rotations, writing POV files (actually x3d files that I'll
translate into POV files in a later step), then flow straight into an MD movie,
writing POV files for each frame. No worries--I'm sure I can figure out how to
do a per-frame Python script that will write an x3d file with a unique name for
each trajectory frame. It just made more sense to me the other way around.
Postdoctoral Research Associate
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Notre Dame, IN 46556
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