[Paraview] Gaussian cube files

[Marcus D. Hanwell]

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
<roberto.diremigio at gmail.com> 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
> <marcus.hanwell at kitware.com> ha scritto:
>
>> On Thu, Mar 15, 2012 at 11:29 AM, Roberto Di Remigio
>> <roberto.diremigio at gmail.com> 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
>