Implement `AnalysisBase` class into `MDAnalysis.analysis.hydrogenbonds.hbond_autocorrel`

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MDAnalysis is a Python library to analyze molecular dynamics simulations.

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Implement `AnalysisBase` class into `MDAnalysis.analysis.hydrogenbonds.hbond_autocorrel` #4818

Open talagayev opened 17 hours ago

talagayev commented 17 hours ago

Currently MDAnalysis.analysis.hydrogenbonds.hbond_autocorrel does lack an implementation of an an AnalysisBase class to have a structure similar to MDAnalysis.analysis.rms, which would allow an easier implementation of the parallelization mentioned in #4665

Things to do:

Implement an AnalysisBase class in MDAnalysis.analysis.hydrogenbonds.hbond_autocorrel
Adjust tests in test_hydrogenbondautocorrel.py if required

orbeckst commented 15 hours ago

This looks challenging... I am not sure if this particular analysis can be easily made to conform to the single pass analysis that AnalysisBase assumes. If that is the case then that's ok, one doesn't have to make every algorithm conform to AnalysisBase.