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 > _______________________________________________ Powered by www.kitware.com Visit other Kitware open-source projects at http://www.kitware.com/opensource/opensource.html Please keep messages on-topic and check the ParaView Wiki at: http://paraview.org/Wiki/ParaView Follow this link to subscribe/unsubscribe: http://www.paraview.org/mailman/listinfo/paraview
