From b3ddebb89b38dff63b6117f0829376a76c0f6bad Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Tue, 17 Sep 2024 11:21:31 +0200
Subject: [PATCH] lDDT: avoid zero division when computing per-atom lDDT scores
---
modules/mol/alg/pymod/lddt.py | 7 ++++---
1 file changed, 4 insertions(+), 3 deletions(-)
diff --git a/modules/mol/alg/pymod/lddt.py b/modules/mol/alg/pymod/lddt.py
index 83c1b2d60..7c0a0dfe2 100644
--- a/modules/mol/alg/pymod/lddt.py
+++ b/modules/mol/alg/pymod/lddt.py
@@ -693,9 +693,10 @@ class lDDTScorer:
# the only place where actually need to compute per-atom lDDT
# scores
for a_idx in range(len(atom_list)):
- tmp = summed_per_atom_conserved[a_idx] / per_atom_exp[a_idx]
- tmp = tmp / n_thresh
- atom_list[a_idx].SetFloatProp(local_lddt_prop, tmp)
+ if per_atom_exp[a_idx] != 0:
+ tmp = summed_per_atom_conserved[a_idx] / per_atom_exp[a_idx]
+ tmp = tmp / n_thresh
+ atom_list[a_idx].SetFloatProp(local_lddt_prop, tmp)
if local_contact_prop:
conserved_prop = local_contact_prop + "_cons"
--
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