mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
46 lines
1.0 KiB
C++
Executable File
46 lines
1.0 KiB
C++
Executable File
// $Id$
|
|
//
|
|
// Copyright (C) 2001-2006 Rational Discovery LLC
|
|
//
|
|
// @@ All Rights Reserved @@
|
|
//
|
|
#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
|