From 960f59b20b244fb3d949f52ba3d335830db2d809 Mon Sep 17 00:00:00 2001 From: ElliottKasoar Date: Mon, 20 Apr 2026 17:32:46 +0100 Subject: [PATCH] Remove mean position during LNCI16 --- ml_peg/calcs/supramolecular/LNCI16/calc_LNCI16.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/ml_peg/calcs/supramolecular/LNCI16/calc_LNCI16.py b/ml_peg/calcs/supramolecular/LNCI16/calc_LNCI16.py index 1f39c7671..8aaa1e856 100644 --- a/ml_peg/calcs/supramolecular/LNCI16/calc_LNCI16.py +++ b/ml_peg/calcs/supramolecular/LNCI16/calc_LNCI16.py @@ -150,6 +150,10 @@ def load_lnci16_system(system_name: str, base_dir: Path) -> dict[str, Atoms]: {"charge": guest_charge, "system": system_name, "spin": 1} ) + complex_atoms.positions -= np.mean(complex_atoms.positions, axis=0) + host_atoms.positions -= np.mean(host_atoms.positions, axis=0) + guest_atoms.positions -= np.mean(guest_atoms.positions, axis=0) + return { "complex": complex_atoms, "host": host_atoms,