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103 lines
2.8 KiB
C++
103 lines
2.8 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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#include <sstream>
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#include <locale>
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#if RDK_BUILD_THREADSAFE_SSS
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#include <boost/thread/once.hpp>
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#endif
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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(); token != tokens.end();
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++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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std::istringstream istr;
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istr.imbue(std::locale("C"));
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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(); line != lines.end();
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++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;
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istr.clear();
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istr.str(*token);
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istr >> anum;
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atomicData &adata = byanum[anum];
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++token;
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if (token == tokens.end()) continue;
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++token;
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if (token == tokens.end()) continue;
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unsigned int isotope;
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istr.clear();
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istr.str(*token);
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istr >> isotope;
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++token;
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if (token == tokens.end()) continue;
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double mass;
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istr.clear();
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istr.str(*token);
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istr >> mass;
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++token;
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if (token == tokens.end()) continue;
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double abundance;
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istr.clear();
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istr.str(*token);
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istr >> abundance;
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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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void PeriodicTable::initInstance() { ds_instance = new PeriodicTable(); }
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PeriodicTable *PeriodicTable::getTable() {
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#if RDK_BUILD_THREADSAFE_SSS
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#ifdef BOOST_THREAD_PROVIDES_ONCE_CXX11
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boost::once_flag pt_init_once;
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#else
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boost::once_flag pt_init_once = BOOST_ONCE_INIT;
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#endif
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boost::call_once(initInstance, pt_init_once);
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#else
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if (ds_instance == NULL) initInstance();
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#endif
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return ds_instance;
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}
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} // end of namespace
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