From caa6e1f62e1a4da7c1ad21ee46a73b38309a4779 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 24 Jan 2024 09:04:35 +0100
Subject: [PATCH] mmcif writer: bugfix
---
modules/io/src/mol/mmcif_writer.cc | 19 +++++++++++--------
1 file changed, 11 insertions(+), 8 deletions(-)
diff --git a/modules/io/src/mol/mmcif_writer.cc b/modules/io/src/mol/mmcif_writer.cc
index 12c31d54a..aaf024717 100644
--- a/modules/io/src/mol/mmcif_writer.cc
+++ b/modules/io/src/mol/mmcif_writer.cc
@@ -1418,15 +1418,18 @@ MMCifWriterEntity MMCifWriterEntity::FromPolymer(const String& entity_poly_type,
ent.branch_type = "";
ent.mon_ids = mon_ids;
for(auto mon_id: mon_ids) {
- // one letter codes rely on compound library
- ost::conop::CompoundPtr compound =
- compound_lib->FindCompound(mon_id, ost::conop::Compound::PDB);
- if(compound) {
- ent.seq_olcs.push_back(MonIDToOLC(mon_id));
- ent.seq_can_olcs.push_back(String(1, compound->GetOneLetterCode()));
+ ent.seq_olcs.push_back(MonIDToOLC(mon_id));
+ if(ent.seq_olcs.back().size() == 1) {
+ ent.seq_can_olcs.push_back(ent.seq_olcs.back());
} else {
- ent.seq_olcs.push_back("(" + mon_id + ")");
- ent.seq_can_olcs.push_back("(" + mon_id + ")");
+ ost::conop::CompoundPtr compound =
+ compound_lib->FindCompound(mon_id, ost::conop::Compound::PDB);
+ char olc = compound->GetOneLetterCode();
+ if(olc < 'A' || olc > 'Z') {
+ ent.seq_can_olcs.push_back("(" + mon_id + ")");
+ } else {
+ ent.seq_can_olcs.push_back(String(1, olc));
+ }
}
}
return ent;
--
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