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84 lines
2.4 KiB
C++
Executable File
84 lines
2.4 KiB
C++
Executable File
// $Id$
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//
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// Copyright (C) 2003-2006 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 <boost/tokenizer.hpp>
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typedef boost::tokenizer<boost::char_separator<char> > tokenizer;
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#include "GasteigerParams.h"
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namespace RDKit {
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/*! \brief Gasteiger partial charge parameters
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*/
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std::string paramData =
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"H * 7.17 6.24 -0.56 \n \
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C sp3 7.98 9.18 1.88 \n \
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C sp2 8.79 9.32 1.51 \n \
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C sp 10.39 9.45 0.73 \n \
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N sp3 11.54 10.82 1.36 \n \
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N sp2 12.87 11.15 0.85 \n \
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N sp 15.68 11.7 -0.27 \n \
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O sp3 14.18 12.92 1.39 \n \
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O sp2 17.07 13.79 0.47 \n \
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F sp3 14.66 13.85 2.31 \n \
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Cl sp3 11.00 9.69 1.35 \n \
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Br sp3 10.08 8.47 1.16 \n \
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I sp3 9.9 7.96 0.96 \n \
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S sp3 10.14 9.13 1.38 \n \
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S so 10.14 9.13 1.38 \n \
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S so2 12.00 10.81 1.20 \n \
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S sp2 10.88 9.49 1.33 \n \
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P sp3 8.90 8.24 0.96 \n \
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X * 0.00 0.00 0.00 \n \
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";
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class GasteigerParams *GasteigerParams::ds_instance = 0;
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GasteigerParams::GasteigerParams() {
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boost::char_separator<char> eolSep("\n");
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boost::char_separator<char> spaceSep(" \t");
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tokenizer lines(paramData,eolSep);
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d_paramMap.clear();
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for(tokenizer::iterator lineIter=lines.begin();
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lineIter!=lines.end();++lineIter){
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std::string dataLine = *lineIter;
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tokenizer tokens(dataLine,spaceSep);
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if(tokens.begin()!=tokens.end()){
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tokenizer::iterator tokIter = tokens.begin();
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// read the element and the mode
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std::string elem = *tokIter;
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++tokIter;
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std::string mode = *tokIter;
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++tokIter;
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// read in the parameters
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DOUBLE_VECT params;
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params.reserve(3);
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params.push_back(atof(tokIter->c_str()));
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++tokIter;
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params.push_back(atof(tokIter->c_str()));
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++tokIter;
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params.push_back(atof(tokIter->c_str()));
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++tokIter;
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std::pair<std::string, std::string> key(elem, mode);
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d_paramMap[key] = params;
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}
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}
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}
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GasteigerParams *GasteigerParams::getParams() {
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if ( ds_instance == 0 ) {
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ds_instance = new GasteigerParams();
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}
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return ds_instance;
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}
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}
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