From 57a492cb48adb582615036453327bd1df6b4a964 Mon Sep 17 00:00:00 2001 From: Sebastian Kloth Date: Mon, 13 Nov 2023 16:26:06 +0100 Subject: [PATCH] Fixed normal_vectors() and removed old pbc_diff --- src/mdevaluate/coordinates.py | 1 - src/mdevaluate/pbc.py | 14 -------------- 2 files changed, 15 deletions(-) diff --git a/src/mdevaluate/coordinates.py b/src/mdevaluate/coordinates.py index 5fc576a..9bf5f88 100755 --- a/src/mdevaluate/coordinates.py +++ b/src/mdevaluate/coordinates.py @@ -565,7 +565,6 @@ def normal_vectors( vec = np.cross(vectors_a, vectors_b) if normed: vec /= np.linalg.norm(vec, axis=-1).reshape(-1, 1) - vec.reference = coords_a return vec diff --git a/src/mdevaluate/pbc.py b/src/mdevaluate/pbc.py index 66c903b..f57a60d 100644 --- a/src/mdevaluate/pbc.py +++ b/src/mdevaluate/pbc.py @@ -8,20 +8,6 @@ from itertools import product from .logging import logger -def pbc_diff_old(v1, v2, box): - """ - Calculate the difference of two vestors, considering optional boundary conditions. - """ - if box is None: - v = v1 - v2 - else: - v = v1 % box - v2 % box - v -= (v > box / 2) * box - v += (v < -box / 2) * box - - return v - - def pbc_diff(v1, v2=None, box=None): if box is None: out = v1 - v2