Movie production and direct volume rendering in Avogadro?

Hello,

I am a postdoc at Argonne National Laboratory working with some computational chemists who use Avogadro.

I was wondering:

  1. What is the current pipeline for making movies from Avogadro? For example, could one make a movie showing electrostatic potential at different isovalues? Or, a movie where the camera position changes? Can this be done in the python console, and if so how?

  2. Are there any plans for direct volume rendering (as opposed to isosurfacing) of potentials in Avogadro? I am new to this program but I have expertise in this area, and maybe could contribute if there’s interest.

Aaron


Aaron Knoll
Computational Postdoc Fellow
Mathematics and Computer Science (MCS)
Argonne National Laboratory

Hi Aaron,

On Wed, Dec 8, 2010 at 12:15 PM, Aaron Knoll knoll@mcs.anl.gov wrote:

  1. Are there any plans for direct volume rendering (as opposed to isosurfacing) of potentials in Avogadro? I am new to this program but I have expertise in this area, and maybe could contribute if there’s interest.

I plan to integrate Kitware’s VTK into Avogadro at some point over the
coming summer, and volume rendering will be one of the features that
this would add.

As for the python animations, it should be possible, just manipulate
the Camera object (see the API), export an image, then use mencoder or
simliar to create an animation? I’ve never actually used the python
interface, perhaps someone else can provide more detail :slight_smile:

Dave

On Wed, Dec 8, 2010 at 12:15 PM, Aaron Knoll knoll@mcs.anl.gov wrote:

Hello,

I am a postdoc at Argonne National Laboratory working with some computational chemists who use Avogadro.

I was wondering:

  1. What is the current pipeline for making movies from Avogadro? For example, could one make a movie showing electrostatic potential at different isovalues? Or, a movie where the camera position changes? Can this be done in the python console, and if so how?

This could certainly by improved, and we have plans to add improved UI
to do this. There is some ability to create animations, but mainly for
trajectory files right now.

  1. Are there any plans for direct volume rendering (as opposed to isosurfacing) of potentials in Avogadro? I am new to this program but I have expertise in this area, and maybe could contribute if there’s interest.

I work at Kitware, and develop VTK among other things. We now have
some funding, and part of that funding/time will go into integrating
some VTK rendering such as the GPU accelerated volume rendering. We
would of course love for you to contribute, and I will be working on
Avogadro much more in the coming months.

Volume rendering via VTK will be one of the first things I get in from
VTK (as we currently have no volume rendering capability in Avogadro).

Marcus

Marcus D. Hanwell, Ph.D.
R&D Engineer, Kitware Inc.
(518) 881-4937

On Wed, Dec 8, 2010 at 12:39 PM, David Lonie loniedavid@gmail.com wrote:

Hi Aaron,

On Wed, Dec 8, 2010 at 12:15 PM, Aaron Knoll knoll@mcs.anl.gov wrote:

  1. Are there any plans for direct volume rendering (as opposed to isosurfacing) of potentials in Avogadro? I am new to this program but I have expertise in this area, and maybe could contribute if there’s interest.

I plan to integrate Kitware’s VTK into Avogadro at some point over the
coming summer, and volume rendering will be one of the features that
this would add.

There should certainly be lots to do in the summer, but I will be
adding this late this year/early next year as part of the work I am
just starting.

As for the python animations, it should be possible, just manipulate
the Camera object (see the API), export an image, then use mencoder or
simliar to create an animation? I’ve never actually used the python
interface, perhaps someone else can provide more detail :slight_smile:

It would be great to hear from Tim, I am not sure how easy this is to
do at present. If it is possible we should add some tests for this,
along with examples as it is a common use case.

Marcus