Some windows don't appear to get decorrelated

BranniganLab / safep

Tools for Analyzing and Debugging (SA)FEP calculations. See also the SAFEP Tutorial: https://github.com/jhenin/SAFEP_tutorial/tree/main Documentation: https://safep-alchemy.readthedocs.io/en/latest/

GNU Lesser General Public License v2.1

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Some windows don't appear to get decorrelated #35

Closed EzryStIago closed 1 year ago

EzryStIago commented 1 year ago

This is especially common in embarrassingly parallel runs. E.g. FEP_number_of_samples.pdf

EzryStIago commented 1 year ago

Tracked down to this line in processing.py: grp_series = group.dropna(axis=1).iloc[:, use_col] Resolved by: grp_series = group.dropna(axis=1).sort_index(axis=1).iloc[:, use_col]

in commit 14e247ea3ff0fc9ddaf99bdf09cd61ddaa1d5c20