From 78c02c456c83ae51e01d8cfd4909617e45791111 Mon Sep 17 00:00:00 2001 From: m-julian <52214154+m-julian@users.noreply.github.com> Date: Mon, 10 Jun 2024 18:12:52 +0100 Subject: [PATCH] improve docstring --- ichor_core/ichor/core/files/xyz/trajectory.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/ichor_core/ichor/core/files/xyz/trajectory.py b/ichor_core/ichor/core/files/xyz/trajectory.py index c6c5aca1..08ebbc1b 100644 --- a/ichor_core/ichor/core/files/xyz/trajectory.py +++ b/ichor_core/ichor/core/files/xyz/trajectory.py @@ -530,6 +530,8 @@ def change_atom_ordering(self, new_traj_name: Path, new_atom_ordering: List[int] :param new_traj_name: Name of new trajectory file :param new_atom_ordering: A list of indices telling how to permute the current trajectory + The list is 0 indexed. The order of the list is the new order of the atoms. + e.g. rearranging atoms C1, O2, H3 to H3, C1, O2 would be [2, 0, 1] """ if new_traj_name.suffix != ".xyz":