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. Author manuscript; available in PMC: 2024 Jun 20.
Published in final edited form as: J Chem Theory Comput. 2023 Jul 18;19(16):5609–5620. doi: 10.1021/acs.jctc.3c00190

Figure 1: Architecture and example code for SOURSOP.

Figure 1:

(A) Trajectory files are read into an SSTrajectory object. This object automatically parses each polypeptide chain into separate SSProtein objects. Each SSProtein object has a set of object-based analyses associated with them. Each trajectory must have between 1 and n protein chains in it. In addition, various stateless method-specific analysis modules exist for certain types of analysis. Additional stateless methods can be extended to allow new analysis routines to be incorporated in a way that does not alter the SSProtein or SSTrajectory code. (B) Example code illustrating how the apparent scaling exponent can be calculated from an ensemble.