diff --git a/package/CHANGELOG b/package/CHANGELOG index 094ec0091ca..9384caff0bf 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -14,6 +14,27 @@ The rules for this file: ------------------------------------------------------------------------------- +03/27/23 lunamorrow + + * 2.8.1 + +Fixes + +Enhancements + * modernise `HydrogenBondAnalysis` to use `AtomGroups` as objects internally + instead of selection strings + +Changes + * `guess_acceptors`, `guess_hydrogens` and `guess_donators` no longer return + selection strings (return `AtomGroups`instead) + * `_prepare` and `_single_frame` no longer pass selection strings to other + class methods (pass `AtomGroups` instead) + +Deprecations + * Selection string return of `guess_acceptors`, `guess_hydrogens` and + `guess_donators` has been deprecated in favour of return of `AtomGroups` + and will removed in removed in version 3.0.0 (PR #4533) + ??/??/?? IAlibay, HeetVekariya, marinegor, lilyminium, RMeli, ljwoods2, aditya292002, pstaerk, PicoCentauri, BFedder, tyler.je.reddy diff --git a/package/MDAnalysis/analysis/hydrogenbonds/hbond_analysis.py b/package/MDAnalysis/analysis/hydrogenbonds/hbond_analysis.py index 08a4d56e01b..c33ae4a7e17 100644 --- a/package/MDAnalysis/analysis/hydrogenbonds/hbond_analysis.py +++ b/package/MDAnalysis/analysis/hydrogenbonds/hbond_analysis.py @@ -710,7 +710,7 @@ def _prepare(self): self.results.hbonds = [[], [], [], [], [], []] # Set unpaired acceptor and hydrogen AtomGroups - self.acceptors_ag = self.guess_acceptors() #do i need this? + self.acceptors_ag = self.guess_acceptors() #NOTE: do I need this? self.hydrogens_ag = self.guess_hydrogens() self.donors_ag = self.guess_donors()