Add batching to constraint guesser#8
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Currently, the constraint guesser works by computing all the pairwise distances between sites and checking if their standard deviation is above a certain threshold. This has a O(n_frames * n_sites^2) memory requirement, which breaks in any reasonable computer for a large enough system.
The current change introduces an optional integer argument called
n_batchesso that the n_sites are divided inn_batchesgroups and the constraints are guessed for those groups only. This makes feasible the treatment of larger systems.Tested with a BBA simulation and the constraints are the same.