Oops. Sorry Nicholas. I didn’t realize your message didn’t go to the
mailing list.
Perhaps Tim can make suggestions about the python terminal.
-Geoff
Begin forwarded message:
From: Nicolas Bock nicolasbock@gmail.com
Date: October 20, 2009 3:17:00 PM EDT
To: Geoffrey Hutchison geoff.hutchison@gmail.com
Subject: Re: [Avogadro-Discuss] python terminalThanks for the link. I had looked at that before, but couldn’t
really get the terminal to work. I will wait for 1.0 then.In the meantime, maybe I just describe what I was trying to do in
the terminal. Maybe somebody here on this list knows the relevant
terminal commands.I load a set of frames from an xyz file using the Animation
extension. I would like to run the AutoOptimization tool on a set of
atoms within each frame. The atom IDs within each frame are all the
same. In the GUI right now I have to select the atoms, invert the
selection, and run the AutoOptimization tool. With a larger number
of frames this becomes somewhat errorprone.In any case, thanks for the link,
nick
On Tue, Oct 20, 2009 at 12:41, Geoffrey Hutchison <geoff.hutchison@gmail.com
wrote:
I am fairly new to avogadro and just now discovered the “python
terminal”. This sounds like a potentially very useful feature,
however, I can’t find any documentation on how to use it. Could you
send me a link to where I could find it?There will be more documentation and scripts after Avogadro 1.0 is
released this week.For now, check out:
http://avogadro.openmolecules.net/wiki/Category:ScriptingCheers,
-Geoff