Honours Project:
Parallel Molecular Visualiser

Adriana Bocoi, Anca Berariu, Bernhard Gatzhammer, Bian Xin, Coskun Ozgur and Krzysztof Golab

Adriana Bocoi, Anca Berariu, Bernhard Gatzhammer, Bian Xin, Coskun Ozgur and Krzysztof Golab did their honours project at the Chair of Scientific Computing, TU Muenchen

The goal of the project was to develop a visualization tool for large scale molecular dynamics simulations, with molecule numbers in the range of millions. In order to deal with these amounts of molecules to be rendered, efficient molecule filtering techniques and parallel execution of the rendering has been a major goal.

The developed software consists of a graphical frontend, as well as a command line interface for batch processing. The parallel rendering framework Equalizer is employed to distribute rendering jobs onto several cores. Implemented filtering features allow it to display only a subset of all molecules, located at specific places, e.g., and enable an interactive visualization of a subset of the molecules.

Techniques from software engineering, such as UML diagrams, have been applied to achieve a well structured and modular software layout. From the beginning on separable parts of the development work have been assigned to subgroups of the students working on the project, to enable concurrent coding.