Closed RMeli closed 7 months ago
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When a selection cuts across bonds, the resulting
AtomGroup
'sbond
attribute also contains bonds to atoms outside of the atom group. This results in anIndexError
when building the adjacency matrix.This PR uses
get_connections("bonds", outside=False)
to get only bonds within atoms of the selection, while the previous behavior corresponded toget_connections("bonds", outside=True)
.Thanks @ldx022 for testing out
spyrmsdkit
and reporting the issue in https://github.com/RMeli/spyrmsd/discussions/99.Thanks @alibay for suggesting
get_connections()
, the original fix was the following: