From 7899f5fb32edf87bbf80670b11e3fa9fc4523830 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Tue, 17 Sep 2024 22:37:26 +0200
Subject: [PATCH] lddt: bugfix only affecting per-atom lDDT scores
Potentially triggers an error though
---
modules/mol/alg/pymod/lddt.py | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/modules/mol/alg/pymod/lddt.py b/modules/mol/alg/pymod/lddt.py
index 7c0a0dfe2..ae7fdbc29 100644
--- a/modules/mol/alg/pymod/lddt.py
+++ b/modules/mol/alg/pymod/lddt.py
@@ -682,7 +682,7 @@ class lDDTScorer:
r = residues[res_indices[i]]
r_idx = ref_res_indices[i]
res_start_idx = self.res_start_indices[r_idx]
- anames = self.compound_anames[r.GetName()]
+ anames = self.compound_anames[self.compound_names[r_idx]]
for a_i in indices:
a = r.FindAtom(anames[a_i - res_start_idx])
assert(a.IsValid())
--
GitLab