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46 lines
1.1 KiB
C++
Executable File
46 lines
1.1 KiB
C++
Executable File
// $Id: PeriodicTable.cpp 5000 2006-02-21 01:42:36Z glandrum $
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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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//
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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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}
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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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