unexpected result from symmetric site outline

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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unexpected result from symmetric site outline #85

Open JesseSandberg opened 3 months ago

JesseSandberg commented 3 months ago

see attached png.

site1def = {'theta_start':8, 'width':3, 'inner_r':15, 'outer_r':25, 'sitename':"Site 1 ", } symmetric_error

JesseSandberg commented 3 months ago

PAPI_head.zip

JesseSandberg commented 3 months ago

This is probably happening because the last row of bins cross over the 360 degree mark and the code can't handle that atm