VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Tue May 19 2009 - 14:32:10 CDT

On Tue, 2009-05-19 at 20:40 +0200, Xavier Cartoixa Soler wrote:
> Dear developers (and all),

dear xavier,

thanks for your suggestion. this is very much appreciated.
VMD needs more people like you. ;-)

> I would like to suggest a small change in the cube plugin, hopefully
> to appear in the definitive 1.8.7, so that the charge data appearing in
> the plugin documentation:
> http://www.ks.uiuc.edu/Research/vmd/plugins/molfile/cubeplugin.html
> is effectively read when a cube file is imported. I think it would be a
> useful feature that would give access to information stored in that
> "charge" field (I do use it in my generated cubefiles).
> If I am not mistaken, this could be made by changing only two lines
>
> [xavier_at_e95 molfile_plugin]$ diff cubeplugin.C cubeplugin.C.original
> 373c373
> < *optflags = MOLFILE_ATOMICNUMBER | MOLFILE_MASS | MOLFILE_RADIUS |
> MOLFILE_CHARGE;
> ---
> > *optflags = MOLFILE_ATOMICNUMBER | MOLFILE_MASS | MOLFILE_RADIUS;
> 406,407d405
> < // XCS: Adds reading of charge capabilities
> < atom->charge = chrg;

yep. i just added the change to my tree and it will be committed soon.

for future reference. please use "diff -u" or "diff -c" for creating
patches, as they contain context and much easier to read and integrate
in case the original file has already been modified.

thanks,
    axel.

> Regards,
>
> Xavier 

-- 
=======================================================================
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.