[MMTK] modeling arbitrary structures

Konrad Hinsen hinsen@cnrs-orleans.fr
Tue, 7 Aug 2001 11:17:43 +0200


> On Mon, Aug 06, 2001 at 01:26:31PM -0700, DeLano, Warren wrote:

Somehow I never got Warren's original message, just the reply...

> > 	As the author of PyMOL, I am very interested in this issue.  I
> > currently do a substantial amount of modeling of arbitrary structures
> > using PyMOL with batchmin (commercial) as the back-end.  It would be
> > great if MMTK could be modified to take arbitrary geometries straight
> > out of PyMOL in the same way.

What information would be available from PyMOL?

> (easy using Scientific.FortranFormat) and then building up
> MMTK.Molecule objects, when I realized I didn't know how to do the
> latter. Of course, what I would really like is to have batchmin's

Without modifying MMTK code, your best option is to define your own
subclass of Molecule and redefine the __init__ method to read your
structure file.

Konrad.
-- 
-------------------------------------------------------------------------------
Konrad Hinsen                            | E-Mail: hinsen@cnrs-orleans.fr
Centre de Biophysique Moleculaire (CNRS) | Tel.: +33-2.38.25.56.24
Rue Charles Sadron                       | Fax:  +33-2.38.63.15.17
45071 Orleans Cedex 2                    | Deutsch/Esperanto/English/
France                                   | Nederlands/Francais
-------------------------------------------------------------------------------