VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Fri Apr 27 2007 - 09:02:09 CDT

On Thu, 26 Apr 2007, Rob wrote:

R> that long list are the VASP types.
R> Quite a nuissance having to do this each time.
R>
R> It would be great if I can set this list myself in,
R> for example, the .vmdrc file; I would then select
R> only the different VASP types, to make life a lot
R> easier :).

rob,

while this would not work, there is three options
to make your life easier. you can rename your
files to match the filename extension heuristics,
so that VMD can guess the type of plugin to use.
  type => extension
"VASP_CHGCAR" => "CHGCAR"
"VASP_OUTCAR" => "OUTCAR"
"VASP_POSCAR" => "POSCAR"
"VASP_XDATCAR" => "XDATCAR"
"VASP_xml" => "xml"

or you can put a convenience function to load files
from the console in your .vmdrc, e.g. for:

proc vlo {name} {
  mol new $name type OUTCAR waitfor all
}

and then load an outcat file with

vlo filename

or write a small Tk GUI extension (filebrowser etc. are
all predefined in Tk) that will load only VASP files
and load and activate it from .vmdrc...

cheers,
   axel.

R> Is there a way to do this already?
R> (besides hacking the source code, of course
R>
R> Previously, the VASP plugin used a trick by adding
R> a '0' (zero) in front of the name, so that it would
R> appear near the top of the list.
R> This zero has been dropped from 1.8.5 to 1.8.6,
R> which I kind of understand for those who do not
R> use VASP....

well, you can always compile the VASP plugins yourself from
the sources and re-apply this trick... you only need
to make the name change at the end of the source files and
step the minor version number to have your plugin override
the one compiled in.

cheers,
   axel.

R>
R> Best regards,
R> Rob.
R>
R>
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-- 
=======================================================================
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.