From befaef2dfaaa415510362e332d721acbdab7e7fa Mon Sep 17 00:00:00 2001 From: Sebastian Kloth Date: Tue, 6 Feb 2024 09:38:38 +0100 Subject: [PATCH] Fixed van Hove calculation in plane --- src/mdevaluate/correlation.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/mdevaluate/correlation.py b/src/mdevaluate/correlation.py index e833b41..7e89b3d 100644 --- a/src/mdevaluate/correlation.py +++ b/src/mdevaluate/correlation.py @@ -278,11 +278,11 @@ def van_hove_self( if axis == "all": delta_r = (vectors**2).sum(axis=1) ** 0.5 elif axis == "xy" or axis == "yx": - return (vectors[:, [0, 1]]**2).sum(axis=1) ** 0.5 + delta_r = (vectors[:, [0, 1]]**2).sum(axis=1) ** 0.5 elif axis == "xz" or axis == "zx": - return (vectors[:, [0, 2]]**2).sum(axis=1) ** 0.5 + delta_r = (vectors[:, [0, 2]]**2).sum(axis=1) ** 0.5 elif axis == "yz" or axis == "zy": - return (vectors[:, [1, 2]]**2).sum(axis=1) ** 0.5 + delta_r = (vectors[:, [1, 2]]**2).sum(axis=1) ** 0.5 elif axis == "x": delta_r = np.abs(vectors[:, 0]) elif axis == "y":