multi-ego/multi-eGO

cmdata: implement group selection

carlocamilloni opened this issue · 1 comments

if you have a tpr with more molecules (eg solvent) and try to select only protein it hangs or fail

with the new cmdata group selection is not included so does not give errors. If we want to implement it I think it should only focus on giving the possibility to select subset of molecules and not subset of atoms, otherwise the output interpretation by make_mat could become too complicated