From 04b9b2c546b60f401651bef926748ec985b220f5 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Javier=20Gonz=C3=A1lez-Delgado?= <jgonzalezd@laas.fr>
Date: Mon, 29 Apr 2024 17:13:33 +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 dc28c74..40b0010 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(var_dict[\"folders\"][0])\n",
- " md_file = md.load_pdb(\"/\".join([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",
--
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