From cb23cc9dcf064e1ea9d933b8ee51210f722a5901 Mon Sep 17 00:00:00 2001 From: James Krieger Date: Wed, 18 Sep 2024 18:05:19 +0200 Subject: [PATCH] stats considered sel --- prody/proteins/waterbridges.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/prody/proteins/waterbridges.py b/prody/proteins/waterbridges.py index f2c75921b..ad3504e93 100644 --- a/prody/proteins/waterbridges.py +++ b/prody/proteins/waterbridges.py @@ -801,6 +801,10 @@ def calcWaterBridgesStatistics(frames, trajectory, **kwargs): if output not in ['info', 'indices']: raise TypeError('Output should be info or indices!') + considered_atoms_sel = kwargs.pop('considered_atoms_sel', None) + if considered_atoms_sel is not None: + trajectory.select(considered_atoms_sel) + allCoordinates = trajectory.getCoordsets() interactionCount = DictionaryList(0) distances = DictionaryList([])