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add plots to show the change in maxContrib state #96

Merged
merged 8 commits into from
Oct 3, 2023
Merged

add plots to show the change in maxContrib state #96

merged 8 commits into from
Oct 3, 2023

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eruijsena
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Calculate and plot the number of times a trajectory switches its maximally contributing state to another. The calculation is based on the GROMOS-format repdat.

The plots are generated with plotly, thereby adding a new dependency to REEDS.

These analysis functions are not yet added anywhere in the pipeline.

@eruijsena
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The functions are now updated to use the ExpandedRepdat recently introduced in pygromos.
(It is instantiated from a Repdat object: exp_repdat = ExpandedRepdat(repdat))

@candidechamp candidechamp merged commit c401350 into rinikerlab:main Oct 3, 2023
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