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// $Id: GasteigerParams.cpp 1993 2012-03-13 04:25:36Z glandrum $
//
// Copyright (C) 2003-2006 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 <boost/tokenizer.hpp>
typedef boost::tokenizer<boost::char_separator<char> > tokenizer;
#include "GasteigerParams.h"
#include <boost/flyweight.hpp>
#include <boost/flyweight/key_value.hpp>
#include <boost/flyweight/no_tracking.hpp>
namespace RDKit {
/*! \brief Gasteiger partial charge parameters
*/
std::string defaultParamData =
"H * 7.17 6.24 -0.56 \n \
C sp3 7.98 9.18 1.88 \n \
C sp2 8.79 9.32 1.51 \n \
C sp 10.39 9.45 0.73 \n \
N sp3 11.54 10.82 1.36 \n \
N sp2 12.87 11.15 0.85 \n \
N sp 15.68 11.7 -0.27 \n \
O sp3 14.18 12.92 1.39 \n \
O sp2 17.07 13.79 0.47 \n \
F sp3 14.66 13.85 2.31 \n \
Cl sp3 11.00 9.69 1.35 \n \
Br sp3 10.08 8.47 1.16 \n \
I sp3 9.9 7.96 0.96 \n \
S sp3 10.14 9.13 1.38 \n \
S so 10.14 9.13 1.38 \n \
S so2 12.00 10.81 1.20 \n \
S sp2 10.88 9.49 1.33 \n \
P sp3 8.90 8.24 0.96 \n \
X * 0.00 0.00 0.00 \n \
";
typedef boost::flyweight<boost::flyweights::key_value<std::string,GasteigerParams>,
boost::flyweights::no_tracking > gparam_flyweight;
GasteigerParams::GasteigerParams(std::string paramData) {
boost::char_separator<char> eolSep("\n");
boost::char_separator<char> spaceSep(" \t");
if(paramData=="") paramData=defaultParamData;
tokenizer lines(paramData,eolSep);
d_paramMap.clear();
for(tokenizer::iterator lineIter=lines.begin();
lineIter!=lines.end();++lineIter){
std::string dataLine = *lineIter;
tokenizer tokens(dataLine,spaceSep);
if(tokens.begin()!=tokens.end()){
tokenizer::iterator tokIter = tokens.begin();
// read the element and the mode
std::string elem = *tokIter;
++tokIter;
std::string mode = *tokIter;
++tokIter;
// read in the parameters
DOUBLE_VECT params;
params.reserve(3);
params.push_back(atof(tokIter->c_str()));
++tokIter;
params.push_back(atof(tokIter->c_str()));
++tokIter;
params.push_back(atof(tokIter->c_str()));
++tokIter;
std::pair<std::string, std::string> key(elem, mode);
d_paramMap[key] = params;
}
}
}
const GasteigerParams *GasteigerParams::getParams(const std::string ¶mData) {
const GasteigerParams *res = &(gparam_flyweight(paramData).get());
return res;
}
}
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