Thanks, I’ll try that.
Jim
From: Eric Pettersen [mailto:pett@cgl.ucsf.edu]
Sent: Thursday, July 20, 2017 2:09 PM
To: James Prestegard <jpresteg@ccrc.uga.edu>
Cc: chimera-dev@cgl.ucsf.edu
Subject: Re: [chimera-dev] per-frame python script
Hi Jim,
You could do something hack-y like stow your persistent variables inside a global module (such as the chimera module), but it would be better to have your script not be a per-frame script,
but instead a global script that advances the frames itself, so that you could handle your persistent data more naturally. Assuming you have opened your trajectory in Chimera, here is the skeletal Python code to do that:
from chimera import openModels, Molecule
m = openModels.list(modelTypes=[Molecule])[0]
m.loadAllFrames()
indices = m.coordSets.keys()
indices.sort()
# set up your persistent variables here
for i in indices:
m.activeCoordSet = m.coordSets[i]
# do your per-frame computation here
# output final results here
You would save your script into a file ending in ‘.py’, and then just use the “open” command to run it.
—Eric
Eric Pettersen
UCSF Computer Graphics Lab