The package is DIRAC and is dedicated to relativistic calculations. For our purposes we produce cube files, that is we simply calculate the properties to be visualized on a grid of points and then print to file. As I said, this is ok if you want to plot one thing at a time but for more elaborate things it's too cumbersome (in my opinion). For example, Molekel can't do that. Molden can in principle, but I didn't manage to do it. So I thought about ParaView. Since we are free to choose whatever format for the visualization output, I was really interested in this vtkMolecule facility. If we could provide to ParaView some kind of "native" format things would be much easier. In my case, I would like to visualize: 1. atoms and bonds; 2. isodensity surfaces; 3. isodensity surfaces color mapped with the electrostatic potential; 4. isosurfaces for the electrostatic potential.
However, in general, we would be interested in plotting molecular orbitals, magnetic current densities and so on. Il giorno 16 marzo 2012 01:40, Marcus D. Hanwell <[email protected] > ha scritto: > This work was only recently merged into VTK, and is not exposed in > ParaView at all right now. We are working on additional chemical > structure visualization and analysis in dedicated applications, and > adding features to VTK where appropriate. Right now there is not much > more than a small set of chemistry classes. > > What package are you using? I am interested in the type of work you > are doing, and how you are currently using ParaView. > > Marcus > > On Thu, Mar 15, 2012 at 5:14 PM, Roberto Di Remigio > <[email protected]> wrote: > > Is there some sort of guide about this part of the VTK code? I mean, I am > > working with an electronic structure package and it would be great if > there > > was a way to "interface" it with ParaView. > > > > Il giorno 15 marzo 2012 16:48, Marcus D. Hanwell > > <[email protected]> ha scritto: > > > >> On Thu, Mar 15, 2012 at 11:29 AM, Roberto Di Remigio > >> <[email protected]> wrote: > >> > Sorry for taking the discussion out of the mailing list! I hadn't > >> > noticed. > >> > I tried with the Resample filter and it worked. > >> > For future use, I summarize what I did: > >> > 1. open first cube file (containing the density); > >> > 2. plot the isodensity surface; > >> > 3. open second cube file (containing the electrostatic potential); > >> > 4. use Resample With Dataset filter. Select Gridded Data of the second > >> > cube > >> > file as Input and Contour of the first cube file as Source. > >> > This should do it. > >> > Thank you again for your answers > >> > > >> Just to add that we have added more chemistry to VTK, in the form of > >> Blue Obelisk Data Repository for atom colors, radii, symbols, names, > >> etc along with things like a vtkMolecule data structure and a simple > >> bond perceiver. This should hopefully gain some exposure in future > >> ParaView releases so that it is easier to view molecular structure and > >> related data. > >> > >> Marcus > > > > > > > > > > -- > > Roberto Di Remigio > > > -- Roberto Di Remigio
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