From ee40860240c0109325649b3537cdf3084ead25f4 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Thu, 23 May 2024 10:06:17 +0200
Subject: [PATCH] chain mapping: Avoid error for empty chem groups
Can occur in chain_mapping._ChainMappings that provides an iterator
of all possible ways to map mdl chains onto fixed ref chains.
The situation where a chem group (group of chains in the reference) is
empty but the respective group of chains in the model is not can be
correctly resolved.
---
modules/mol/alg/pymod/chain_mapping.py | 7 +++++--
1 file changed, 5 insertions(+), 2 deletions(-)
diff --git a/modules/mol/alg/pymod/chain_mapping.py b/modules/mol/alg/pymod/chain_mapping.py
index 0fa35ad24..15ba5b153 100644
--- a/modules/mol/alg/pymod/chain_mapping.py
+++ b/modules/mol/alg/pymod/chain_mapping.py
@@ -3390,6 +3390,9 @@ def _RefEqualGenerator(ref_chains, mdl_chains):
for p in itertools.permutations(mdl_chains):
yield list(p)
+def _RefEmptyGenerator(ref_chains, mdl_chains):
+ yield list()
+
def _ConcatIterators(iterators):
for item in itertools.product(*iterators):
yield list(item)
@@ -3435,8 +3438,8 @@ def _ChainMappings(ref_chains, mdl_chains, n_max=None):
iterators = list()
for ref, mdl in zip(ref_chains, mdl_chains):
if len(ref) == 0:
- raise RuntimeError("Expect at least one chain in ref chem group")
- if len(ref) == len(mdl):
+ iterators.append(_RefEmptyGenerator(ref, mdl))
+ elif len(ref) == len(mdl):
iterators.append(_RefEqualGenerator(ref, mdl))
elif len(ref) < len(mdl):
iterators.append(_RefSmallerGenerator(ref, mdl))
--
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