Residue mix up in final output of leaflet clustering

marrink-lab / MDVoxelSegmentation

A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.

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Residue mix up in final output of leaflet clustering #54

Closed BartBruininks closed 5 years ago

BartBruininks commented 5 years ago

Somehow the final clustering array dues not have the right cluster assignment for the atoms. It seems that there is a shift somewhere causing the assignment of clusters to be shifted. There is no error in the clustering itself as it seems by the tests performing as they should.

BartBruininks commented 5 years ago

This was fixed and was due to mixing the input files (I am an idiot...). Nevertheless more tests have been installed so it was worth it.