[Kalzium] Kalzium Molecular Viewer, Editors, and Avogadro

Geoffrey Hutchison geoff at geoffhutchison.net
Wed Jul 5 20:09:53 CEST 2006

Hi Carsten,

I was reading your weblog this morning (http:// 
cniehaus.livejournal.com/) and am really impressed by the progress in  
the Kalzium molecular viewer.

I'm writing because I've been in a hacking/planning mood and have  
been working on a plan for "Avogadro" which is a "next generation"  
molecular editor/modeling tool. It seems it will be based on Qt and  
Open Babel. Qt because it's cross-platform, GPL, and much more  
logical. Open Babel because it's fast, cross-platform, and I develop  
it. (I won't say it's as logical or well-documented as Qt. Not yet. :-)

I had looked at libQGLViewer for simplifying the Qt/OpenGL since it's  
also GPL and has some nice features for animation, selection  
(including "rubber band") and saving bitmap or other graphical  
representations. If you don't know of this, I suggest taking a look.

Now I see how much Kalzium has done for their molecular viewer and I  
feel like I should get busy!

So let me explain the ideas for Avogadro and maybe you can provide  
some input and/or interest. The main idea is inspired by programs  
like GIMP or Photoshop or Eclipse. People use editors for different  
reasons. So these projects have lots of plugins for different needs.

So my idea for Avogadro is that:
a) The C++ inheritance should allow fast coding for new tasks (e.g.,  
new rendering modes)
   In particular, render subclasses are passed an object (e.g.,  
molecule, grid/cube/volume, protein) which is their "specialty"
b) It should easily allow loadable plugins and scripting.

This is also nice for development -- once the core functionality is  
done, additional features can be added with plugins.

I'm curious. Is Kalzium seriously interested in adding a molecular  
editor? Or would it be OK if there just happened to be a separate  
project that probably shares a lot of code with Kalzium. (I intend to  
shamelessly borrow/adapt/steal the viewer code.)

Would it make sense to work together? For example, that the  
rendering, etc. is all the same, but Avogadro adds editing features  
and plugins? If there's interest, I'll be glad to e-mail my more  
detailed plan.


More information about the Kalzium mailing list