Volume Rendering

Dear All,

I recently saw “Volume Rendering” in the “Getting Avo2 to release” email
and wanted to start some discussion. I recently exposed the Gaussian Cube
file type to render MOs (pull request was submitted, including an example
to avogadrodata) and I had some ideas for improvements:

  1. Is there a good place to submit improvements (not issues), and possibly
    rank the importance of such an improvement? I would like to help with
    important issues instead of just issues I am particularly interested in.

  2. Instead of “Set background color” in “View” tab, it might be better to
    have a “Color Preferences” where one could set many different colors
    (including opacity etc).

  3. Alignment tool, click two atoms, align to some axis (for exporting
    images mainly)

  4. I have suggested this to Marcus previously, but exporting graphics in
    vector formats for publications. The PNG images generated currently are
    lackluster. I dug into this a little, but I lack experience with Qt and the
    concepts were a bit over my head at the moment (working on that!).

Thanks everyone!

Barry


Barry E Moore II
E-mail: barrymoo@buffalo.edu

Research Assistant
Jochen Autschbach Research Group
Department of Chemistry
University at Buffalo
State University of New York
Buffalo, NY 14260

On Thu, Jun 11, 2015 at 1:12 PM, Barry Moore moore0557@gmail.com wrote:

Dear All,

I recently saw “Volume Rendering” in the “Getting Avo2 to release” email and
wanted to start some discussion. I recently exposed the Gaussian Cube file
type to render MOs (pull request was submitted, including an example to
avogadrodata) and I had some ideas for improvements:

  1. Is there a good place to submit improvements (not issues), and possibly
    rank the importance of such an improvement? I would like to help with
    important issues instead of just issues I am particularly interested in.

In the issue tracker, but tag them as enhancements. Bugs should be
tagged as bugs.

  1. Instead of “Set background color” in “View” tab, it might be better to
    have a “Color Preferences” where one could set many different colors
    (including opacity etc).

Sounds reasonable.

  1. Alignment tool, click two atoms, align to some axis (for exporting images
    mainly)

I had been meaning to port this from Avogadro 1 - it is a simple tool
I wrote for similar purposes (including QM with electric fields).

  1. I have suggested this to Marcus previously, but exporting graphics in
    vector formats for publications. The PNG images generated currently are
    lackluster. I dug into this a little, but I lack experience with Qt and the
    concepts were a bit over my head at the moment (working on that!).

Vector graphics is tougher, I would like to finish off some of my work
on bringing back POV-Ray/ray tracing export. For a scene of any
complexity even when you export the vector it can often be too much
for the rendering engine in Adobe Reader for example. After having
done this in Avogadro, and seen results from VTK I would say you are
best off rasterizing the 3D and exporting text, lines, etc.

We are pretty focused on getting some essentials finished up, as per
Geoff’s post, but if you have time and want to develop some of these
features I would be interested in what you come up with.

Best,

Marcus