VMD-L Mailing List

From: Xavier Cartoixa Soler (Xavier.Cartoixa_at_uab.es)
Date: Tue May 19 2009 - 13:40:37 CDT

  Dear developers (and all),

  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;
  Regards,
  Xavier