From 26556eefd540aee071a65f4eed04d53b5c5fdb85 Mon Sep 17 00:00:00 2001
From: Tobias Schmidt <tobias.schmidt@unibas.ch>
Date: Fri, 22 Jul 2011 14:34:36 +0200
Subject: [PATCH] chemdict parser marks all residues with formula H2O as waters
(necessary for charmm dialect)
---
modules/io/src/mol/chemdict_parser.cc | 6 +++++-
1 file changed, 5 insertions(+), 1 deletion(-)
diff --git a/modules/io/src/mol/chemdict_parser.cc b/modules/io/src/mol/chemdict_parser.cc
index e493b7934..5934b8341 100644
--- a/modules/io/src/mol/chemdict_parser.cc
+++ b/modules/io/src/mol/chemdict_parser.cc
@@ -96,6 +96,10 @@ void ChemdictParser::OnDataItem(const StarDataItem& item)
} else if (item.GetName()==StringRef("formula", 7)) {
compound_->SetFormula(item.GetValue().str());
+ if (compound_->GetFormula()=="H2 O") {
+ compound_->SetChemClass(mol::ChemClass(mol::ChemClass::WATER));
+ compound_->SetOneLetterCode('.');
+ }
} else if (item.GetName()==StringRef("one_letter_code", 15)) {
if (item.GetValue().length()==1) {
compound_->SetOneLetterCode(item.GetValue()[0]);
@@ -164,4 +168,4 @@ void ChemdictParser::InitTypeMap()
tm_["WATER"]=mol::ChemClass(mol::ChemClass::WATER);
}
-}}
\ No newline at end of file
+}}
--
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