From f40e3b9630b2c71ce044e56ba45f0c85732bdf38 Mon Sep 17 00:00:00 2001
From: bieniekmat <bieniekmat@gmail.com>
Date: Sun, 20 Aug 2023 17:57:05 +0100
Subject: [PATCH] Use directly the PDB reader. For some reason parmed 4.1.0
 does not recognise the file format with .pdb extension.

---
 ties/config.py | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/ties/config.py b/ties/config.py
index 1d8573d..1a892fd 100644
--- a/ties/config.py
+++ b/ties/config.py
@@ -132,9 +132,12 @@ def protein(self, path):
             print('No protein was select. Skipping protein dG.')
             return
 
+        if pathlib.Path(path).suffix.lower() != ".pdb":
+            raise ValueError("The protein file passed is not a PDB")
+
         #  can be loaded by parmed?
         print(f'Trying to open the protein file {path} with ParmEd..')
-        parmed.load_file(str(path), structure=True)
+        parmed.read_pdb(str(path))
         self._protein = pathlib.Path(path)
 
     @property