From cbb3e66411605d72d4c1e10bf4410045b0e64ef9 Mon Sep 17 00:00:00 2001 From: Valerij Talagayev <82884038+talagayev@users.noreply.github.com> Date: Thu, 5 Dec 2024 02:08:54 +0100 Subject: [PATCH] Update atomicdistances.py added documentation and adjusted output --- package/MDAnalysis/analysis/atomicdistances.py | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/package/MDAnalysis/analysis/atomicdistances.py b/package/MDAnalysis/analysis/atomicdistances.py index bb6aef64fb..94b3fdeda8 100644 --- a/package/MDAnalysis/analysis/atomicdistances.py +++ b/package/MDAnalysis/analysis/atomicdistances.py @@ -146,6 +146,10 @@ class AtomicDistances(AnalysisBase): .. versionadded:: 2.5.0 + + .. versionchanged:: 2.9.0 + Implementation of `Results` into the class + for application in parallelization. """ def __init__(self, ag1, ag2, pbc=True, **kwargs): @@ -176,3 +180,7 @@ def _single_frame(self): self.results.distances[self._frame_index] = calc_bonds(self._ag1.positions, self._ag2.positions, box) + + def _conclude(self): + # adjust self.results to self.results.distances + self.results = self.results.distances