From 3e8fd04726372a3d8a0dc3107d343cb8e2b1d92a Mon Sep 17 00:00:00 2001 From: Sebastian Kloth Date: Mon, 29 Jan 2024 18:21:36 +0100 Subject: [PATCH] Fixed construction of nojump trajectory for triclinic box case --- src/mdevaluate/pbc.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/mdevaluate/pbc.py b/src/mdevaluate/pbc.py index 8b60721..b44f083 100644 --- a/src/mdevaluate/pbc.py +++ b/src/mdevaluate/pbc.py @@ -156,7 +156,7 @@ def nojump(frame: CoordinateFrame, usecache: bool = True) -> CoordinateFrame: [m[i0 : abstep + 1].sum(axis=0) for m in reader.nojump_matrices] ).T ) - * frame.box.diagonal() + @ frame.box ) reader._nojump_cache[abstep] = delta @@ -173,7 +173,7 @@ def nojump(frame: CoordinateFrame, usecache: bool = True) -> CoordinateFrame: ] ).T ) - * frame.box.diagonal() + @ frame.box ) return frame - delta