An automated data processing pipeline for virus structure determination at high resolution

The automation of the data processing pipeline for virus structure determination at high resolution is a very challenging problem. The interaction between the data collection process and the theoretical modeling and computer simulation is very complex; routine tasks are mixed with decision making processes and unforeseen conditions. This paper dissects some of the most difficult problems posed by the dynamic coordination of complex computational tasks in a large scale distributed data acquisition and analysis system. A flexible coordination model should be capable of accommodating user actions, handling system related activities such as resource discovery and resource allocation, permitting dynamic process description modification, allowing different level of abstraction, providing some level of fault tolerance and backtracking capability. The Condensed Graphs model of computing developed at University College Cork (UCC) which combines availability-, demand-, and control- driven computation seems to be the most promising for certain classes of problems and complements our previous efforts in developing an intelligent environment for large scale-distributed data acquisition and analysis workflow applications.