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

gasteiger.cpp - A OBChargeModel to handle Gasteiger sigma charges

Copyright (C) 2010 by Geoffrey R. Hutchison

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.

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

#include <openbabel/babelconfig.h>

#include <openbabel/chargemodel.h>

#include <openbabel/mol.h>

#include <openbabel/molchrg.h>

namespace OpenBabel

{

class GasteigerCharges : public OBChargeModel

{

public:

  GasteigerCharges(const char* ID) : OBChargeModel(ID, false){};

  const char* Description() override { return "Assign Gasteiger-Marsili sigma partial charges"; }

  /// \return whether partial charges were successfully assigned to this molecule

  bool ComputeCharges(OBMol &mol) override;

  double DipoleScalingFactor() override { return 3.4927; } // fit from regression

};

/////////////////////////////////////////////////////////////////

GasteigerCharges theGasteigerCharges("gasteiger"); //Global instance

/////////////////////////////////////////////////////////////////

  bool GasteigerCharges::ComputeCharges(OBMol &mol)

  {

    mol.SetPartialChargesPerceived();

    OBGastChrg gc;

    bool returnValue = gc.AssignPartialCharges(mol);

    OBChargeModel::FillChargeVectors(mol);

    return returnValue;

  }

}//namespace