From 7781d3b929c575d1d910c508106a8e53461f9ef2 Mon Sep 17 00:00:00 2001 From: Brady Date: Fri, 10 Feb 2023 12:39:26 +0800 Subject: [PATCH] add `chain_id_unique` on md import --- MolecularNodes/md.py | 1 + 1 file changed, 1 insertion(+) diff --git a/MolecularNodes/md.py b/MolecularNodes/md.py index f3176f36..2563fb7c 100644 --- a/MolecularNodes/md.py +++ b/MolecularNodes/md.py @@ -167,6 +167,7 @@ def att_chain_id(): chain_id = univ.atoms.chainIDs chain_id_unique = np.unique(chain_id) chain_id_num = np.array(list(map(lambda x: np.where(x == chain_id_unique)[0][0], chain_id))) + mol_object['chain_id_unique'] = chain_id_unique return chain_id_num # returns a numpy array of booleans for each atom, whether or not they are in that selection