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u_kln
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.:
k
l
timemachine/timemachine/fe/energy_decomposition.py
Lines 82 to 88 in c4369bd
Given that inconsistencies can easily lead to bugs, it would be useful to align on a single convention.
The text was updated successfully, but these errors were encountered:
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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
andl
is swapped, e.g.:timemachine/timemachine/fe/energy_decomposition.py
Lines 82 to 88 in c4369bd
Given that inconsistencies can easily lead to bugs, it would be useful to align on a single convention.
The text was updated successfully, but these errors were encountered: