Marcello-Sega / pytim

a python package for the interfacial analysis of molecular simulations
https://marcello-sega.github.io/pytim/
GNU General Public License v3.0
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Profile issues with interpolator #395

Closed Marcello-Sega closed 7 months ago

Marcello-Sega commented 7 months ago

The distance interpolator can in some cases return NaN (e.g.,the projected position of one atom does not fit within any element of the triangolated surface). In this case, the triangulation returns NaN as a distance, and scipy.stats.binned_statistic() complains because one of the positions is NaN.