Add atom selection via atom_indices to SASA computation, tests added
#1671
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rmcgibbo
reviewed
Sep 10, 2021
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Limit the SASA computation to some atoms of interest via
atom_indiceswhen callingmd.shrake_rupleyThe excluded atoms are still considered as potential surface accessibility blockers, but their own SASA doesn't get computed and gets set to zero instead.
This is particularly helpful for membrane-embedded proteins where you want the lipids "there" but you don't really care about their SASA.