[Avogadro-devel] Volume Rendering

2015-06-11 Thread Barry Moore
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: barry...@buffalo.edu

Research Assistant
Jochen Autschbach Research Group
Department of Chemistry
University at Buffalo
State University of New York
Buffalo, NY 14260
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Re: [Avogadro-devel] Volume Rendering

2015-06-11 Thread Marcus D. Hanwell
On Thu, Jun 11, 2015 at 1:12 PM, Barry Moore moore0...@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.

 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).

Sounds reasonable.

 3) 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).

 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!).

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

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