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74 lines
2.1 KiB
C++
74 lines
2.1 KiB
C++
// $Id$
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//
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// Copyright (C) 2001-2006 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include "PeriodicTable.h"
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#include <string>
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#include <boost/tokenizer.hpp>
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typedef boost::tokenizer<boost::char_separator<char> > tokenizer;
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namespace RDKit {
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class PeriodicTable * PeriodicTable::ds_instance = 0;
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PeriodicTable::PeriodicTable() {
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// it is assumed that the atomic atomData string constains atoms
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// in sequence and no atoms are missing in between
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byanum.clear();
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byname.clear();
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boost::char_separator<char> eolSep("\n");
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tokenizer tokens(periodicTableAtomData,eolSep);
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for(tokenizer::iterator token=tokens.begin();
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token!=tokens.end();++token){
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if(*token!=" "){
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atomicData adata(*token);
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byanum.push_back(adata);
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std::string enam = adata.Symbol();
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byname[enam] = adata.AtomicNum();
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}
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}
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unsigned int lidx=0;
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while(isotopesAtomData[lidx]!="" && isotopesAtomData[lidx]!="EOS"){
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tokenizer lines(isotopesAtomData[lidx++],eolSep);
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boost::char_separator<char> spaceSep(" \t");
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for(tokenizer::iterator line=lines.begin();
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line!=lines.end();++line){
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if(*line!=" "){
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tokenizer tokens(*line,spaceSep);
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tokenizer::iterator token=tokens.begin();
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int anum = atoi(token->c_str());
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atomicData &adata=byanum[anum];
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++token;if(token==tokens.end()) continue;
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++token;if(token==tokens.end()) continue;
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unsigned int isotope=static_cast<unsigned int>(atoi(token->c_str()));
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++token;if(token==tokens.end()) continue;
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double mass=atof(token->c_str());
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++token;if(token==tokens.end()) continue;
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double abundance=atof(token->c_str());
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adata.d_isotopeInfoMap[isotope]=std::make_pair(mass,abundance);
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}
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}
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}
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}
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PeriodicTable *PeriodicTable::getTable()
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{
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if ( ds_instance == 0 ) {
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ds_instance = new PeriodicTable();
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}
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return ds_instance;
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}
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} // end of namespace
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