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add plots for exchange frequencies per state #97

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merged 2 commits into from
Oct 3, 2023

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eruijsena
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Do basically the same plot as plot_exchange_freq, but once per endstate in the simulation. This helps to identify the dependence of the bottleneck on the current maximally contributing state. The input for this analysis is again an ExpandedRepdat (see rinikerlab/PyGromosTools#311).

These analysis functions are not added anywhere in the pipeline.

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Codecov Report

Merging #97 (44f334e) into main (5e79089) will decrease coverage by 0.17%.
Report is 2 commits behind head on main.
The diff coverage is 0.00%.

@@            Coverage Diff             @@
##             main      #97      +/-   ##
==========================================
- Coverage   15.71%   15.55%   -0.17%     
==========================================
  Files          51       51              
  Lines        5541     5600      +59     
==========================================
  Hits          871      871              
- Misses       4670     4729      +59     
Flag Coverage Δ
unittests 15.55% <0.00%> (-0.17%) ⬇️

Flags with carried forward coverage won't be shown. Click here to find out more.

Files Coverage Δ
reeds/function_libs/analysis/replica_exchanges.py 0.00% <0.00%> (ø)
reeds/function_libs/visualization/re_plots.py 0.00% <0.00%> (ø)

@candidechamp candidechamp merged commit fe4d589 into main Oct 3, 2023
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@eruijsena eruijsena deleted the state_exchange_frequency branch October 4, 2023 12:09
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3 participants