From 943eed94032d953590814463613c7a79bdfe4d21 Mon Sep 17 00:00:00 2001
From: Marco Biasini <marco.biasini@unibas.ch>
Date: Wed, 20 Oct 2010 17:52:31 +0200
Subject: [PATCH] treat UNL properly
---
modules/conop/src/conop.cc | 2 +-
modules/io/src/mol/chemdict_parser.cc | 6 +++++-
2 files changed, 6 insertions(+), 2 deletions(-)
diff --git a/modules/conop/src/conop.cc b/modules/conop/src/conop.cc
index 76273ce5f..e21519d7c 100644
--- a/modules/conop/src/conop.cc
+++ b/modules/conop/src/conop.cc
@@ -181,7 +181,7 @@ public:
virtual bool VisitResidue(const mol::ResidueHandle& res)
{
String key=builder_->IdentifyResidue(res);
- if (key=="UNK" && res.GetKey()!="UNK") {
+ if (key=="UNK" && res.GetKey()!="UNK" && res.GetKey()!="UNL") {
unk_res_[res.GetKey()]+=1;
}
builder_->FillResidueProps(res);
diff --git a/modules/io/src/mol/chemdict_parser.cc b/modules/io/src/mol/chemdict_parser.cc
index 2668221ba..4e52b0877 100644
--- a/modules/io/src/mol/chemdict_parser.cc
+++ b/modules/io/src/mol/chemdict_parser.cc
@@ -6,6 +6,10 @@ using namespace ost::conop;
bool ChemdictParser::OnBeginData(const StringRef& data_name)
{
+ if (data_name==StringRef("UNL",3)) {
+ compound_=CompoundPtr();
+ return false;
+ }
compound_.reset(new Compound(data_name.str()));
compound_->SetDialect(dialect_);
if (last_!=data_name[0]) {
@@ -119,7 +123,7 @@ void ChemdictParser::OnDataItem(const StarDataItem& item)
void ChemdictParser::OnEndData()
{
- if (insert_) {
+ if (insert_ && compound_) {
if (compound_->GetAtomSpecs().empty()) {
compound_->AddAtom(atom_);
}
--
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