chargemodel.h

Go to the documentation of this file.

/**********************************************************************
chargemodel.h - Base class for partial charge models

Copyright (C) 2010 by Geoffrey Hutchison
Some portions Copyright (C) 2009 by Frank Peters

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_CHARGEMODEL_H
#define OB_CHARGEMODEL_H

#include <openbabel/babelconfig.h>
#include <openbabel/plugin.h>
#include <openbabel/math/vector3.h>

namespace OpenBabel
{
class OBMol; //Forward declaration; used only as pointer.

// Documentation is down below
class OBAPI OBChargeModel : public OBPlugin
{
  MAKE_PLUGIN(OBChargeModel)

  public:
    const char* TypeID(){return "charges";};

    virtual bool ComputeCharges(OBMol &m ) { return false; };
    virtual bool ComputeCharges(OBMol &m, const char *args) { return ComputeCharges( m ); } 

    const std::vector<double> & GetFormalCharges() const
    { return m_formalCharges; }

    const std::vector<double> & GetPartialCharges() const
    { return m_partialCharges; }

    vector3 GetDipoleMoment(OBMol &);

 protected:
      std::vector<double> m_partialCharges;
      std::vector<double> m_formalCharges;

      void FillChargeVectors(OBMol &mol);

      virtual double DipoleScalingFactor() { return 1.0; }
};

}//namespace
#endif