MMFF94ElectrostaticInteraction.hpp

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/* 
 * MMFF94ElectrostaticInteraction.hpp 
 *
 * This file is part of the Chemical Data Processing Toolkit
 *
 * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
 *
 * This library is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public
 * License as published by the Free Software Foundation; either
 * version 2 of the License, or (at your option) any later version.
 *
 * This library 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
 * Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public License
 * along with this library; see the file COPYING. If not, write to
 * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
 * Boston, MA 02111-1307, USA.
 */
 
#ifndef CDPL_FORCEFIELD_MMFF94ELECTROSTATICINTERACTION_HPP
#define CDPL_FORCEFIELD_MMFF94ELECTROSTATICINTERACTION_HPP
 
#include <cstddef>
 
#include "CDPL/ForceField/APIPrefix.hpp"
 
 
namespace CDPL
{
 
    namespace ForceField
    {
 
        class CDPL_FORCEFIELD_API MMFF94ElectrostaticInteraction
        {
 
          public:
            MMFF94ElectrostaticInteraction(std::size_t atom1_idx, std::size_t atom2_idx, double atom1_chg,
                                           double atom2_chg, double scale_fact, double de_const, double dist_expo):
                atom1Idx(atom1_idx),
                atom2Idx(atom2_idx), atom1Chg(atom1_chg), atom2Chg(atom2_chg),
                scaleFact(scale_fact), deConst(de_const), distExpo(dist_expo) {}
 
            std::size_t getAtom1Index() const
            {
                return atom1Idx;
            }
 
            std::size_t getAtom2Index() const
            {
                return atom2Idx;
            }
 
            double getAtom1Charge() const
            {
                return atom1Chg;
            }
 
            double getAtom2Charge() const
            {
                return atom2Chg;
            }
 
            double getScalingFactor() const
            {
                return scaleFact;
            }
 
            double getDielectricConstant() const
            {
                return deConst;
            }
 
            double getDistanceExponent() const
            {
                return distExpo;
            }
 
          private:
            std::size_t atom1Idx;
            std::size_t atom2Idx;
            double      atom1Chg;
            double      atom2Chg;
            double      scaleFact;
            double      deConst;
            double      distExpo;
        };
    } // namespace ForceField
} // namespace CDPL
 
#endif // CDPL_FORCEFIELD_MMFF94ELECTROSTATICINTERACTION_HPP