From b99216b6f523d9d38808c29cc2ddbc3b66a7045e Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 6 Jul 2022 16:40:12 +0200
Subject: [PATCH] lDDT: bugfix
---
modules/mol/alg/pymod/lddt.py | 11 ++++++-----
1 file changed, 6 insertions(+), 5 deletions(-)
diff --git a/modules/mol/alg/pymod/lddt.py b/modules/mol/alg/pymod/lddt.py
index 38ef1fd39..95a9a5af0 100644
--- a/modules/mol/alg/pymod/lddt.py
+++ b/modules/mol/alg/pymod/lddt.py
@@ -597,11 +597,12 @@ class lDDTScorer:
residues = model.residues
exp_prop = local_contact_prop + "_exp"
conserved_prop = local_contact_prop + "_cons"
- for idx in res_indices:
- residues[idx].SetIntProp(exp_prop,
- n_thresh * int(per_res_exp[idx]))
- residues[idx].SetIntProp(conserved_prop,
- int(np.sum(per_res_conserved[idx,:])))
+
+ for i, r_idx in enumerate(res_indices):
+ residues[r_idx].SetIntProp(exp_prop,
+ n_thresh * int(per_res_exp[i]))
+ residues[r_idx].SetIntProp(conserved_prop,
+ int(np.sum(per_res_conserved[i,:])))
if return_dist_test:
return lDDT, per_res_lDDT, lDDT_tot, lDDT_cons, res_indices, \
--
GitLab