VMD-L Mailing List
From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Tue Jun 19 2007 - 22:08:55 CDT
- Next message: Kevser Göçmen Topal: "atomselection"
- Previous message: Aaron Oakley: "Script to rendering ANISOU records in VMD"
- In reply to: Aaron Oakley: "Script to rendering ANISOU records in VMD"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
On 6/19/07, Aaron Oakley <oakley_at_rsc.anu.edu.au> wrote:
> Colleagues,
>
> I have creates a VMD script to draw the principle
> axes of anisotropic ellipsoids from ANISOU records
> in a PDB file.
>
>
>
> Feedback is appreciated.
hi aaron,
just a few simple remarks that may help to generalize your script.
pi should be imported with:
global M_PI
since you require La, you should start with a
package require La 1.0
that documents it and gives the appropriate error if somebody
does not pay attention to the documentation.
your script assumes that the top molecule has the id 0,
since you do a 'graphics 0 delete all'.
note that this molecule may already have some other added
graphics, that the user may want to keep. it is better to have
the script return a list of graphics id's that are created by it, so
they can be deleted selectively. see, e.g.,
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-vmd/part7.html#chap9_sect1
i would also make the molecule id an input parameter.
that is all i can say without testing it.
hope that helps.
axel.
> Aaron Oakley
>
>
>
>
-- ======================================================================= Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
- Next message: Kevser Göçmen Topal: "atomselection"
- Previous message: Aaron Oakley: "Script to rendering ANISOU records in VMD"
- In reply to: Aaron Oakley: "Script to rendering ANISOU records in VMD"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]