1 COMPUTER SCIENCE DEPARTMENT COLORADO STATE UNIVERSITY 1/9/2008 SAXS Software

2 Problem Overview 1/9/2008 Chris Wilcox

3 What can we contribute? PROCESS: Help implement an efficient and effective process for software development, including project management. ARCHITECTURE: Help develop flexible, reliable, and maintainable software to allow experimentation using a wide variety of algorithms. PERFORMANCE: Apply computer science disciplines such as parallel computing and compiler technology to address the performance challenge. DISTRIBUTION: Collaborate on a public (open source) web site to document and disseminate software, file formats, visualization tools, etc. 1/9/2008 Chris Wilcox

4 What is the process? Central repository for software project, implemented as a web site and associated Wiki, accessible to all project participants. Contains software specifications, design documents, source control, defect tracking, task list, issues list, and project schedule. Project management is a lightweight process: Stakeholders meet regularly to assign tasks, review progress, resolve issues, and make sure software meets their needs! 1/9/2008 Chris Wilcox

5 What will we do initially? Design a preliminary framework and associated tools to compute scattering from a rigid molecular model, verify we can close the loop for known structures. Do a performance analysis of basic static models to see how complex a molecule we can handle, evaluate what is needed to solve the performance problem. Develop a component to enable more advanced molecular models, including non-rigid structures, experiment with more complicated models. 1/9/2008 Chris Wilcox

6 What will we do later? Integrate statistical models that calculate an evaluation criteria for how well our model is predicting molecular topology from scattering curves. Investigate Phenix software framework, understand how we might fit in, meet with their software teams, develop a relationship. Investigate Hamburg software, including ab initio methods for transforming scattering data directly to a molecular model. Investigate lab software, see if some advantage can be gained from inspecting scattering data and computing the intensity curve ourselves. 1/9/2008 Chris Wilcox

7 What is the architecture? 1/9/2008 Chris Wilcox