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).<div>
For example, Molekel can't do that. Molden can in principle, but I didn't manage to do it. So I thought about ParaView.<br><div>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:</div>
<div>1. atoms and bonds;</div><div>2. isodensity surfaces;</div><div>3. isodensity surfaces color mapped with the electrostatic potential;</div><div>4. isosurfaces for the electrostatic potential.</div><div><br></div><div>
However, in general, we would be interested in plotting molecular orbitals, magnetic current densities and so on.</div><div><br></div><div><div class="gmail_quote">Il giorno 16 marzo 2012 01:40, Marcus D. Hanwell <span dir="ltr"><<a href="mailto:marcus.hanwell@kitware.com">marcus.hanwell@kitware.com</a>></span> ha scritto:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">This work was only recently merged into VTK, and is not exposed in<br>
ParaView at all right now. We are working on additional chemical<br>
structure visualization and analysis in dedicated applications, and<br>
adding features to VTK where appropriate. Right now there is not much<br>
more than a small set of chemistry classes.<br>
<br>
What package are you using? I am interested in the type of work you<br>
are doing, and how you are currently using ParaView.<br>
<br>
Marcus<br>
<br>
On Thu, Mar 15, 2012 at 5:14 PM, Roberto Di Remigio<br>
<div class="HOEnZb"><div class="h5"><<a href="mailto:roberto.diremigio@gmail.com">roberto.diremigio@gmail.com</a>> wrote:<br>
> Is there some sort of guide about this part of the VTK code? I mean, I am<br>
> working with an electronic structure package and it would be great if there<br>
> was a way to "interface" it with ParaView.<br>
><br>
> Il giorno 15 marzo 2012 16:48, Marcus D. Hanwell<br>
> <<a href="mailto:marcus.hanwell@kitware.com">marcus.hanwell@kitware.com</a>> ha scritto:<br>
><br>
>> On Thu, Mar 15, 2012 at 11:29 AM, Roberto Di Remigio<br>
>> <<a href="mailto:roberto.diremigio@gmail.com">roberto.diremigio@gmail.com</a>> wrote:<br>
>> > Sorry for taking the discussion out of the mailing list! I hadn't<br>
>> > noticed.<br>
>> > I tried with the Resample filter and it worked.<br>
>> > For future use, I summarize what I did:<br>
>> > 1. open first cube file (containing the density);<br>
>> > 2. plot the isodensity surface;<br>
>> > 3. open second cube file (containing the electrostatic potential);<br>
>> > 4. use Resample With Dataset filter. Select Gridded Data of the second<br>
>> > cube<br>
>> > file as Input and Contour of the first cube file as Source.<br>
>> > This should do it.<br>
>> > Thank you again for your answers<br>
>> ><br>
>> Just to add that we have added more chemistry to VTK, in the form of<br>
>> Blue Obelisk Data Repository for atom colors, radii, symbols, names,<br>
>> etc along with things like a vtkMolecule data structure and a simple<br>
>> bond perceiver. This should hopefully gain some exposure in future<br>
>> ParaView releases so that it is easier to view molecular structure and<br>
>> related data.<br>
>><br>
>> Marcus<br>
><br>
><br>
><br>
><br>
> --<br>
> Roberto Di Remigio<br>
><br>
</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br>Roberto Di Remigio<br><br>
</div></div>