Open Chemistry, VTK and ParaViewWeb

June 22, 2012

Last year David Lonie, now a new Kitware employee, worked on a Google Summer of Code project to add better support for chemical structure visualization to VTK. More recently, Kyle Lutz added representations to ParaView to expose some of this new functionality for ParaView users. Once that was in place we were able to work with Sébastien Jourdain to expose this functionality in ParaViewWeb and expose parts of the MongoDB database we have been working on as part of the Open Chemistry project. You can checkout the live demo here, or take a look at the screen shot below.

It was up and running within a day, and in another day we had a query page and summaries exposed in ParaViewWeb with some simple queries. ChemData exposes more complex searches and 2D visualizations of the data contained. The 2D images are created using Open Babel’s SVG rendering, and saved to the database as PNGs for speed and the 3D structure is rendered using ParaViewWeb and image based delivery right now. You can interact with the 3D geometry both inline, or full screen. We will be extending this to show electronic structure and adding other features in the near future too.

1 comment to Open Chemistry, VTK and ParaViewWeb

  1. Awesome! I can’t wait for the day when we integrate combustion simulation (CFD and chemistry), structural effects due to thermal stresses, vibratory effects (and noise) from turbulent/pulsed flow, and then visualize the exhaust plumes over the a large metropolitan basin including above ground and below ground water coupling from which we can predict medical health impact :-). Not to mention computer vision cameras to detect operational issues, reverse engineering with point cloud acquisition to compare real-world with simulation, and databases to tie it all together. All done client/server in a web browser or mobile platform with software run through our quality process.

    Another week or two should do it….

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