Need a way to test leaflet sorting without running full binning algo

BranniganLab / density_threshold_affinity

Scripts to Assist Density Threshold Affinity Analysis - a method for obtaining free energies of protein-lipid binding. Originally described in: https://pubs.aip.org/aip/jcp/article/154/18/185102/200265/Spontaneous-lipid-binding-to-the-nicotinic and subsequently refined in: https://doi.org/10.1016/bs.mie.2024.03.008

https://doi.org/10.1016/bs.mie.2024.03.008

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Need a way to test leaflet sorting without running full binning algo #91

Open JesseSandberg opened 1 week ago

JesseSandberg commented 1 week ago

I would like to run the leaflet sorter with all of the parameters from my config file and check how well it performed before engaging in the actual binning.

I propose adding an argument to polarDensityBin that is a switch for running loop_over_shells. Default is to run loop_over_shells, but user can turn it off if they just want to test lipid sorting.

JesseSandberg commented 1 week ago

Comment from GB via slack:

would recommend a test_leaflet_sorter function that passes zero shells to loop_over_shells OR just calls the leaflet_sorter directly