VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Thu Sep 27 2007 - 19:35:40 CDT

hi all,

i just noticed, that when using the flags "first" or "last"
with "mol addfile" with non-integer step numbers (in my case
accidentally due to a stupid bug in my script, but it could
also happen with computed step numbers without making the result
explicitely integer) will lead to both of them being completely
ignored. in my opinion this is the worst of all possible ways of
handling this situation.

two more reasonable options would be to either a) stop with an
error message and _require_ integer values or b) round to the
nearest integer, optionally with a warning.

since this could affect quite a few scripts "out in the wild",
i'd like to get an opinion from the VMD users and scriptwriters
here which option they would consider more reasonable.

thanks,
   axel. 

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