GasteigerParams.h

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//
//  Copyright (C) 2003-2015 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 <RDGeneral/export.h>
#ifndef _RD_GASTEIGERPARAMS_H
#define _RD_GASTEIGERPARAMS_H
 
#include <RDGeneral/types.h>
#include <RDGeneral/Exceptions.h>
#include <string>
#include <map>
 
namespace RDKit {
extern std::string paramData;
extern std::string additionalParamData;
 
// this is a constant used during the iteration procedure for the hydrogen atoms
// for the remaining atoms it is computed on the fly
constexpr double IONXH = 20.02;
 
constexpr double DAMP_SCALE = 0.5;
constexpr double DAMP = 0.5;
 
class RDKIT_PARTIALCHARGES_EXPORT GasteigerParams {
  /* \brief Container for all the partial charge parameters
   *
   * It is filled by the paramData string defined in GasteigerParams.cpp
   * The main data member is a STL map that take a pair<std::string,
   *std::string>
   * of element name and mode (hybridization or bonding mode) and return a
   *vector
   * of three parameters, used in the iterative partial charges equalization
   *procedure
   */
 
 public:
  static const GasteigerParams *getParams(const std::string &paramData = "");
 
  ~GasteigerParams() { d_paramMap.clear(); }
 
  DOUBLE_VECT getParams(std::string elem, std::string mode,
                        bool throwOnFailure = false) const {
    std::pair<std::string, std::string> query(elem, mode);
    std::map<std::pair<std::string, std::string>, DOUBLE_VECT>::const_iterator
        iter;
    iter = d_paramMap.find(query);
    if (iter != d_paramMap.end()) {
      return iter->second;
    } else {
      if (throwOnFailure) {
        std::string message =
            "ERROR: No Gasteiger Partial Charge parameters for Element: ";
        message += elem;
        message += " Mode: ";
        message += mode;
        throw ValueErrorException(message);
      } else {
        iter =
            d_paramMap.find(std::make_pair(std::string("X"), std::string("*")));
        if (iter != d_paramMap.end()) {
          return iter->second;
        } else {
          std::string message =
              "ERROR: Default Gasteiger Partial Charge parameters are missing";
          throw ValueErrorException(message);
        }
      }
    }
  }
 
  GasteigerParams(std::string paramData = "");
 
 private:
  std::map<std::pair<std::string, std::string>, DOUBLE_VECT> d_paramMap;
 
  static class GasteigerParams *ds_instance;
};
};  // namespace RDKit
 
#endif