/**********************************************************************

groupcontrib.h - Handle group contribution algorithms.

Copyright (C) 2007      by Tim Vandermeersch

              2001-2007 by Stephen Jelfs

              2001-2007 by Joerg Kurt Wegner, me@cheminformatics.eu

Original version: JOELib2, http://joelib.sf.net

This file is part of the Open Babel project.

For more information, see <http://openbabel.org/>

This program is free software; you can redistribute it and/or modify

it under the terms of the GNU General Public License as published by

the Free Software Foundation version 2 of the License.

This program is distributed in the hope that it will be useful,

but WITHOUT ANY WARRANTY; without even the implied warranty of

MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the

GNU General Public License for more details.

***********************************************************************/

#ifndef OB_GROUPCONTRIB_H

#define OB_GROUPCONTRIB_H

#include <openbabel/parsmart.h>

#include <openbabel/descriptor.h>

// This macro is used in DLL builds. If it has not

// been set in babelconfig.h, define it as nothing.

#ifndef OBDESC

  #define OBDESC

#endif

namespace OpenBabel

{

  /** \class OBGroupContrib groupcontrib.h <openbabel/groupcontrib.h>

      \brief Handle group contribution algorithms.

      This is the base class for calculations that use the JOELib2 contribution

      algorithm.

    */

class OBDESC OBGroupContrib : public OBDescriptor

{

public:

  /*! Predict the logP, MR, TPSA (each instance of OBGroupContrib

   *  uses different parameters loaded from its own datafile) for

   *  molecule mol using the group contributions algorithm from JOELib2.

   */

  //! constructor. Each instance provides an ID and a datafile.

  OBGroupContrib(const char* ID, const char* filename, const char* descr)

    : OBDescriptor(ID, false), _filename(filename), _descr(descr), _debug(false){}

  virtual ~OBGroupContrib();

  const char* Description() override;

  virtual OBGroupContrib* MakeInstance(const std::vector<std::string>& textlines) override

  {

    return new OBGroupContrib(textlines[1].c_str(),textlines[2].c_str(),textlines[3].c_str());

  }

  double Predict(OBBase* pOb, std::string* param=nullptr) override;

 private:

  bool ParseFile();

  const char* _filename;

  const char* _descr;

  std::vector<std::pair<OBSmartsPattern*, double> > _contribsHeavy; //! heavy atom contributions

  std::vector<std::pair<OBSmartsPattern*, double> > _contribsHydrogen; //!  hydrogen contributions

  bool _debug;

};

/* The classes OBLogp, OBPSA and OBMR have been replaced by instances of

OBGroupContrib with different IDs.

So instead of:

      OBLogp logP;

      cout << "logP  " << logP.Predict(mol) << endl;

use:

      OBDescriptor* pDesc = OBDescriptor::FindType("logP")

      if(pDesc)

        cout << "logP  " << pDesc->Predict(&mol) << endl;

*/

} // end namespace OpenBabel

#endif // OB_GROUPCONTRIB_H

//! \file groupcontrib.h

//! \brief Handle group contribution algorithms.