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// $Id$
//
// 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;
#include <sstream>
#include <locale>
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();
}
}
unsigned int lidx=0;
std::istringstream istr;
istr.imbue(std::locale("C"));
while(isotopesAtomData[lidx]!="" && isotopesAtomData[lidx]!="EOS"){
tokenizer lines(isotopesAtomData[lidx++],eolSep);
boost::char_separator<char> spaceSep(" \t");
for(tokenizer::iterator line=lines.begin();
line!=lines.end();++line){
if(*line!=" "){
tokenizer tokens(*line,spaceSep);
tokenizer::iterator token=tokens.begin();
int anum;
istr.clear();
istr.str(*token);
istr>>anum;
atomicData &adata=byanum[anum];
++token;if(token==tokens.end()) continue;
++token;if(token==tokens.end()) continue;
unsigned int isotope;
istr.clear();
istr.str(*token);
istr>>isotope;
++token;if(token==tokens.end()) continue;
double mass;
istr.clear();
istr.str(*token);
istr>>mass;
++token;if(token==tokens.end()) continue;
double abundance;
istr.clear();
istr.str(*token);
istr>>abundance;
adata.d_isotopeInfoMap[isotope]=std::make_pair(mass,abundance);
}
}
}
}
PeriodicTable *PeriodicTable::getTable()
{
if ( ds_instance == 0 ) {
ds_instance = new PeriodicTable();
}
return ds_instance;
}
} // end of namespace
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