From d2a9a493c2db3ba4379e0d89f886c90909e8be8b Mon Sep 17 00:00:00 2001
From: Ansgar Philippsen <ansgar.philippsen@gmail.com>
Date: Tue, 20 Sep 2011 11:03:32 -0400
Subject: [PATCH] fixed bug in pdb reader for quack mode
in quack mode, atoms of residues that have identical numbers but different
names are no longer ignored to ensure all atoms are loaded
---
modules/io/src/mol/pdb_reader.cc | 24 +++++++++++++-----------
1 file changed, 13 insertions(+), 11 deletions(-)
diff --git a/modules/io/src/mol/pdb_reader.cc b/modules/io/src/mol/pdb_reader.cc
index c136147a6..53433b1db 100644
--- a/modules/io/src/mol/pdb_reader.cc
+++ b/modules/io/src/mol/pdb_reader.cc
@@ -781,19 +781,21 @@ void PDBReader::ParseAndAddAtom(const StringRef& line, int line_num,
<< "residue with number " << res_num << " has more than one name.";
throw IOException(ss.str());
}
- if (!warned_name_mismatch_) {
- if (alt_loc==' ') {
- LOG_WARNING("Residue with number " << res_num << " has more than one name."
- "Ignoring atoms for everything but the first");
- } else {
- LOG_WARNING("Residue with number " << res_num
- << " contains a microheterogeneity. Everything but atoms for "
- << "the residue '" << curr_residue_.GetName()
- << "' will be ignored");
+ if(!profile_.quack_mode) {
+ if (!warned_name_mismatch_) {
+ if (alt_loc==' ') {
+ LOG_WARNING("Residue with number " << res_num << " has more than one name. "
+ "Ignoring atoms for everything but the first");
+ } else {
+ LOG_WARNING("Residue with number " << res_num
+ << " contains a microheterogeneity. Everything but atoms for "
+ << "the residue '" << curr_residue_.GetName()
+ << "' will be ignored");
+ }
}
+ warned_name_mismatch_=true;
+ return;
}
- warned_name_mismatch_=true;
- return;
}
if (alt_loc!=' ') {
// Check if there is already a atom with the same name.
--
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