VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Tue Jun 19 2007 - 22:08:55 CDT

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.