fix medoid index bug, add core point medoid option

shirtsgroup / analyze_foldamers

Tools for structural analysis of coarse-grained foldamer simulations

MIT License

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Closed cwalker7 closed 3 years ago

cwalker7 commented 3 years ago

Added option for using just core points within each cluster to determine its medoid (DBSCAN only - we can revisit OPTICS later on)
Fixed a bug where the intra-cluster medoid indices were wrongly applied to the full trajectory, resulting in the wrong structure being written to the medoid file

tlfobe commented 3 years ago

Whoops, does this need to merge to my branch or master?