VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Tue Sep 19 2006 - 12:03:23 CDT

On 9/19/06, Ivan Degtyarenko <imd_at_fyslab.hut.fi> wrote:
>
> Dear All,
>
> what is the command in scripting language which returns the bond length,
> angle, dihedral? Say something like:
>
> "set dist [measure distance {x1 y1 z1} {x2 y2 z2}]"
>
> Seems that neither one of the commands, label, molinfo, measure does not
> do it.

ivan,

measure (mostly) works on selections.

label actually can do this but will return a list of all distances
for a given label. in fact the whole label syntax is somewhat
quirky and inconsistent and needs an overhaul (e.g. you cannot
access periodic images from the script interface currently).

what you are looking for is the vecdist command.

cheers,
   axel.

>
> YT, Ivan Degtyarenko
>
> 

-- 
=======================================================================
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
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If you make something idiot-proof, the universe creates a better idiot.