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// $Id: PeriodicTable.cpp 1625 2011-01-13 04:22:56Z glandrum $
//
// Copyright (C) 2001-2006 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include "PeriodicTable.h"
#include <string>
#include <boost/tokenizer.hpp>
typedef boost::tokenizer<boost::char_separator<char> > tokenizer;
namespace RDKit {
class PeriodicTable * PeriodicTable::ds_instance = 0;
PeriodicTable::PeriodicTable() {
// it is assumed that the atomic atomData string constains atoms
// in sequence and no atoms are missing in between
byanum.clear();
byname.clear();
boost::char_separator<char> eolSep("\n");
tokenizer tokens(periodicTableAtomData,eolSep);
for(tokenizer::iterator token=tokens.begin();
token!=tokens.end();++token){
if(*token!=" "){
atomicData adata(*token);
byanum.push_back(adata);
std::string enam = adata.Symbol();
byname[enam] = adata.AtomicNum();
}
}
}
PeriodicTable *PeriodicTable::getTable()
{
if ( ds_instance == 0 ) {
ds_instance = new PeriodicTable();
}
return ds_instance;
}
} // end of namespace
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