VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Tue Sep 05 2006 - 18:18:10 CDT

hi,

a generic matrix inversion is not available.
to undo many transformation matrices, you
may get away with a transpose+rescale (it
has been a looong time since i needed to
deal with it seriously).

but you are in the market for real inversion, you
may want to have a look at:
http://www.hume.com/la/
if your code is not performance critical.

other than that, the next best option would be
to implement a wrapper plugin for BLAS/LAPACK...
i've been thinking about this for a while,
but there was rarely enough contigouus time
(and if there was, there were more pressing projects)
to try something like that in a serious manner.

cheers,
    axel.

On 9/5/06, Neelanjana Sengupta <senguptan_at_gmail.com> wrote:
> Hi,
> Does VMD have a routine to find the inverse of a matrix? I am referring to
> the 'trans' matrix operations, used to perform a variety pf coordianate
> transformations:
> http://www.ks.uiuc.edu/Research/vmd/current/ug/node176.html
>
> I did not see anything like "transinverse"...
>
> Thanks and regards,
> Neela
> 

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