From 9be6149642d7a2fcac3f0077e25f9254d7bd20ee Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Tue, 20 Sep 2022 16:58:35 +0200
Subject: [PATCH] chain mapping: Deal with corner case in GetRepr
---
modules/mol/alg/pymod/chain_mapping.py | 9 +++++++--
1 file changed, 7 insertions(+), 2 deletions(-)
diff --git a/modules/mol/alg/pymod/chain_mapping.py b/modules/mol/alg/pymod/chain_mapping.py
index 234c6f631..7189b3e9d 100644
--- a/modules/mol/alg/pymod/chain_mapping.py
+++ b/modules/mol/alg/pymod/chain_mapping.py
@@ -1247,14 +1247,19 @@ class ChainMapper:
check_resnames = False,
no_intrachain = only_interchain)
+ if lDDT is None:
+ lDDT = 0.0 # that means, that we have not a single valid contact
+ # in lDDT. For the code below to work, we just set it
+ # to a terrible score => 0.0
+
if len(scored_mappings) == 0:
scored_mappings.append((lDDT, mapping))
elif len(scored_mappings) < topn:
scored_mappings.append((lDDT, mapping))
- scored_mappings.sort(reverse=True)
+ scored_mappings.sort(reverse=True, key=lambda x: x[0])
elif lDDT > scored_mappings[-1][0]:
scored_mappings.append((lDDT, mapping))
- scored_mappings.sort(reverse=True)
+ scored_mappings.sort(reverse=True, key=lambda x: x[0])
scored_mappings = scored_mappings[:topn]
# finalize and return
--
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