From 3446577b681ef567dba92b25302cc409cacb99be Mon Sep 17 00:00:00 2001
From: Marco Biasini <marco.biasini@unibas.ch>
Date: Thu, 8 Sep 2011 17:09:58 +0200
Subject: [PATCH] use X instead of ? for unknown amino acids
---
modules/io/src/mol/mmcif_reader.cc | 9 +++++++--
1 file changed, 7 insertions(+), 2 deletions(-)
diff --git a/modules/io/src/mol/mmcif_reader.cc b/modules/io/src/mol/mmcif_reader.cc
index 213187e25..1c2ae5a2d 100644
--- a/modules/io/src/mol/mmcif_reader.cc
+++ b/modules/io/src/mol/mmcif_reader.cc
@@ -647,10 +647,15 @@ String MMCifParser::ConvertSEQRES(const String& seqres,
LOG_WARNING("unknown residue '" << tlc << "' in SEQRES record. "
"Setting one-letter-code to '?'");
}
- can_seqres.push_back('?');
+ can_seqres.push_back('X');
continue;
}
- can_seqres.push_back(compound->GetOneLetterCode());
+ if (compound->GetOneLetterCode()=='?') {
+ can_seqres.push_back('X');
+ } else {
+ can_seqres.push_back(compound->GetOneLetterCode());
+ }
+
} else {
can_seqres.push_back(*i);
}
--
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