From d9a4b0d7a4d6820671e3b7e727f78635813d6593 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Javier=20Gonz=C3=A1lez-Delgado?= <jgonzalezd@laas.fr>
Date: Mon, 29 Apr 2024 17:14:46 +0000
Subject: [PATCH] Correct bug in cluster_descriptors
---
wario/utils.ipynb | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/wario/utils.ipynb b/wario/utils.ipynb
index 40b0010..2019c1a 100644
--- a/wario/utils.ipynb
+++ b/wario/utils.ipynb
@@ -421,8 +421,8 @@
"\n",
" if var_dict[\"do_pdb\"]:\n",
" \n",
- " conf_list = os.listdir("/".join([var_dict["ensemble_path"],var_dict["folders"][0]]))\n",
- " md_file = md.load_pdb(\"/\".join([var_dict["ensemble_path"], var_dict[\"folders\"][0],conf_list[0]]))\n",
+ " conf_list = os.listdir("/".join([var_dict[\"ensemble_path"\],var_dict[\"folders"\][0]]))\n",
+ " md_file = md.load_pdb(\"/\".join([var_dict[\"ensemble_path"\], var_dict[\"folders\"][0],conf_list[0]]))\n",
" L = md_file.topology.n_residues\n",
" Nconf = len(conf_list)\n",
" \n",
--
GitLab