Visualizing Context

Visualization is application. There is no denying from that. Until an approach of converting some data into graphical form is molded into something that can be applied to some real data to gain information about the data or convey the underlying property (or properties) in an easier way, the approach is useless. This has been recognized by many scientists working in the field of visualization.

In the context of atomistic visualization of atomistic data from a molecular dynamics simulation of liquids, simple atomistic visualization so far implemented in currently available applications fall far short of the actual requirement. Structure of liquid cannot be conveyed simply by rendering nice spheres and bonds using blazingly fast hardware and algorithm. The problem becomes even more complicated when the dataset contains thousands of atoms over thousands of time-steps. There are simply too many things that have to looked into simultaneously to gain an insight into the data and see what is going in the system. When the number of types of atoms in the system grows, the ambiguity in bonding criterion among different atom types creates another problem is representing them graphically.

So, far atomistic visualization has focused in representing the sphere is nice graphical form with very little support in visualizing the liquid system. Liquid systems are irregular and were not simulated at a large scale even till four-five years ago. With almost exponential rise in computational power and storage space, large scale simulation of liquid systems has become possible and now is being done regularly. Lack of support for visualizing various properties in currently existing applications, have resulted in many ad-hoc homegrown computer programs for visualizing the generated data.

My focus is to integrate many of the commonly used methods that are useful in characterizing liquid systems into one coherent system with easy integration of modules in future in mind. Another main objective of this work is to present a flexible user-application that can be used to visualize large number of liquid system without modification.