[Paraview] Using ParaView to view Xmol format files for atoms and molecules

[Jean M. Favre]

Joseph Gorse wrote:
> Hello,
> 
> I was wondering if anyone else has explored ParaView as a means for 
> viewing atomic crystalline structures? 

I contributed the initial PDB. XYZ and Gaussian readers. They're still 
preliminary and I don't think they have much future given the current 
state of ParaView, that is PV is just not built for Chemistry.

I can recommend a wonderful open-source package for your job. VMD 
http://www.ks.uiuc.edu/Research/vmd/ is an excellent package.

I still use PV for one specific task which VMD cannot tackle: Viewing 
the molecule stored in a Gaussian Cube file AND viewing the cube volume 
itself with slices and isosurfaces.

Back to your question. Animation might have worked at the time I created 
the reader. I don't remember. I remember specifically that I made it 
work for another format we use (PDB + DCD). The DCD part contains 
time-dependent coordinates of atoms in binary. Most of my testing (back 
in 2003) was done with VTK + Tcl, which is not quite the same as a PV 
solution.


-- 
Dr. Jean M. Favre,                            email:favre @ cscs.ch
http://www.cscs.ch/about/Favre.php
CSCS, Swiss National Supercomputing Centre  | Tel:  +41 (91) 610.82.40
Via Cantonale, 6928 Manno, Switzerland      | Fax:  +41 (91) 610.82.82