// $Id$
//
//  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 <RDGeneral/BoostStartInclude.h>
#include <boost/flyweight.hpp>
#include <boost/flyweight/key_value.hpp>
#include <boost/flyweight/no_tracking.hpp>
#include <RDGeneral/BoostEndInclude.h>

#include <sstream>
#include <locale>

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 \
";

/*! \brief additional Gasteiger partial charge parameters
  generated using the calculation in PyBabel:
  http://mgltools.scripps.edu/api/PyBabel/PyBabel.gasteiger-pysrc.html

 */
std::string additionalParamData =
    "P       sp2     9.665   8.530   0.735 \n \
Si      sp3     7.300   6.567   0.657 \n \
Si      sp2     7.905   6.748   0.443 \n \
Si      sp      9.065   7.027  -0.002 \n \
B       sp3     5.980   6.820   1.605 \n \
B       sp2     6.420   6.807   1.322 \n \
Be      sp3     3.845   6.755   3.165 \n \
Be      sp2     4.005   6.725   3.035 \n \
Mg      sp2     3.565   5.572   2.197 \n \
Mg      sp3     3.300   5.587   2.447 \n \
Mg      sp      4.040   5.472   1.823 \n \
Al      sp3     5.375   4.953   0.867 \n \
Al      sp2     5.795   5.020   0.695 \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 + additionalParamData;
  tokenizer lines(paramData, eolSep);
  d_paramMap.clear();
  std::istringstream istr;
  istr.imbue(std::locale("C"));
  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(3);

      istr.clear();
      istr.str(*tokIter);
      istr >> params[0];
      ++tokIter;
      istr.clear();
      istr.str(*tokIter);
      istr >> params[1];
      ++tokIter;
      istr.clear();
      istr.str(*tokIter);
      istr >> params[2];
      ++tokIter;

      std::pair<std::string, std::string> key(elem, mode);
      d_paramMap[key] = params;
    }
  }
}

const GasteigerParams *GasteigerParams::getParams(
    const std::string &paramData) {
  const GasteigerParams *res = &(gparam_flyweight(paramData).get());
  return res;
}
}
