From 4849757eba6fb02b8ff6387b3263c5a21d5fe7ae Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Mon, 15 Apr 2024 15:33:29 +0200
Subject: [PATCH] lDDT: bugfix
---
modules/mol/alg/pymod/lddt.py | 5 +++++
1 file changed, 5 insertions(+)
diff --git a/modules/mol/alg/pymod/lddt.py b/modules/mol/alg/pymod/lddt.py
index 59d9e0b4e..48e40c264 100644
--- a/modules/mol/alg/pymod/lddt.py
+++ b/modules/mol/alg/pymod/lddt.py
@@ -1041,6 +1041,11 @@ class lDDTScorer:
mask_start.extend([r_start_idx] * n_valid_atoms)
mask_end.extend([r_start_idx + n_valid_atoms] * n_valid_atoms)
r_start_idx += n_valid_atoms
+
+ if len(pos_list) == 0:
+ # nothing to do...
+ continue
+
pos = np.vstack(pos_list)
atom_indices = np.asarray(atom_indices)
dists = cdist(pos, pos)
--
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