VMD-L Mailing List

From: Pawel Kedzierski (Pawel.Kedzierski_at_pwr.wroc.pl)
Date: Wed May 06 2009 - 13:50:47 CDT

Hi,
I use VMD 1.8.6 (binary distribution) with Python 2.2.2 and Numeric 23.1.
This is installed on Mandriva Linux 2007.1.
When I use e.g. the following Python code:

mol = VMD.atomsel.atomsel('all')
vec = (10.0, 0.0, 0.0)
mol.moveby(vec)

the (top) molecule selected does not move in the OpenGL window.
I tried also mol.move() with appropriate matrix. Trials to do
mol.update(), VMD.display.update() or VMD.display.update_ui() didn't
help.

However, the coordinates _are_ affected within VMD: if there are any
Labels, the Labels do shift according to the translation vector or the
transformation applied. Also, when I create a new graphical
representation, it appears in the new position. Therefore I tried to
do:
VMD.molrep.set_autoupdate(molid, rep_num, 1)
prior to moving the molecule, but it didn't help, either.
As it seem to me, the only way to go is to:
1) delete all representations;
2) move; and then
3) create representation(s) again.

Is there a better way to get the graphical representations to move with
the molecular coordinates, or have I just discovered a bug?

With many thanks for the great program,
Pawel 

-- 
--> Paweł Kędzierski    Molecular Modelling and Quantum Chemistry Laboratory
                        Institute of Physical and Theoretical Chemistry I-30
                        Wroclaw University of Technology
                        Wroclaw, POLAND