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Inconsistent conventions for axis ordering of u_kln matrices #1100

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mcwitt opened this issue Jul 26, 2023 · 0 comments
Open

Inconsistent conventions for axis ordering of u_kln matrices #1100

mcwitt opened this issue Jul 26, 2023 · 0 comments

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@mcwitt
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mcwitt commented Jul 26, 2023

Sometimes our usage aligns with the pymbar convention where the first two dimensions correspond to sampling and evaluation state respectively, e.g.: https://github.com/proteneer/timemachine/blob/c4369bdd3accbb88d48cabd24c9dc209d19d94f6/timemachine/maps/estimators.py#L54-

and sometimes we use a convention where the meaning of k and l is swapped, e.g.:

u_kln_by_component = np.zeros((n_components, K, K, n_frames))
for comp in range(n_components):
for k in range(K):
u_fxn = states[k].batch_u_fns[comp]
for l in range(K):
xs, boxes = states[l].frames, states[l].boxes
u_kln_by_component[comp, k, l] = u_fxn(xs, boxes)

Given that inconsistencies can easily lead to bugs, it would be useful to align on a single convention.

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