Marcus D. Hanwell's Blog

I seem to have made quite a few breakthroughs in the last week or so, and have hardly had the time to talk about them. May be it is due to a bout of insomnia and feeling inspired. I was talking to Geoff about some of the ray tracing work I have been doing. After revisiting a few of the early decisions I made and reading some of the POV-Ray documentation I have managed to make several improvements to the POV-Ray output. The rendering of the highest occupied molecular orbital for benzene looks a lot better (left). I have also been looking at the actual POV-Ray scene descriptions Avogadro outputs and making them as easy to modify as possible.

Geoff recently added a new atom colouring method, colour by atom index, which can give some really nice rainbow like effects. To the left is a large bucky ball rendered by Geoff on a Mac using MegaPOV, and to the right is a nanotube I rendered using the latest beta of POV-Ray which actually split the rendering across all four cores here. Hopefully we will be able to make a new release containing some of these new features in the near future, along with integrating some of this new functionality into the Kalzium molecular editor.

Hope you are not too bored of all the visuals, I am working on plenty of other stuff in the backend and quantum sides, along with some really good work Tim is doing on wrapping our functionality for Python scripting. I even added our first unit tests over the weekend and hope to get at least our core classes covered over the coming weeks.