MMFF94ElectrostaticInteractionParameterizer.hpp

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/* 
 * MMFF94ElectrostaticInteractionParameterizer.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_MMFF94ELECTROSTATICINTERACTIONPARAMETERIZER_HPP
#define CDPL_FORCEFIELD_MMFF94ELECTROSTATICINTERACTIONPARAMETERIZER_HPP
 
#include <memory>
 
#include "CDPL/ForceField/APIPrefix.hpp"
#include "CDPL/ForceField/MMFF94ElectrostaticInteractionList.hpp"
#include "CDPL/ForceField/MMFF94PropertyFunctions.hpp"
#include "CDPL/ForceField/InteractionFilterFunctions.hpp"
#include "CDPL/ForceField/TopologicalAtomDistanceFunction.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class MolecularGraph;
    }
 
    namespace ForceField
    {
 
        class CDPL_FORCEFIELD_API MMFF94ElectrostaticInteractionParameterizer
        {
 
          public:
            static constexpr double DEF_DISTANCE_EXPONENT     = 1.0;
            static constexpr double DEF_DIELECTRIC_CONSTANT   = 1.0;
            static constexpr double DIELECTRIC_CONSTANT_WATER = 80.0;
 
            typedef std::shared_ptr<MMFF94ElectrostaticInteractionParameterizer> SharedPointer;
 
            MMFF94ElectrostaticInteractionParameterizer();
 
            MMFF94ElectrostaticInteractionParameterizer(const Chem::MolecularGraph&         molgraph,
                                                        MMFF94ElectrostaticInteractionList& ia_list,
                                                        bool                                strict);
 
            void setFilterFunction(const InteractionFilterFunction2& func);
 
            void setAtomChargeFunction(const MMFF94AtomChargeFunction& func);
 
            void setTopologicalDistanceFunction(const TopologicalAtomDistanceFunction& func);
 
            void setDielectricConstant(double de_const);
 
            void setDistanceExponent(double dist_expo);
 
            void parameterize(const Chem::MolecularGraph& molgraph, MMFF94ElectrostaticInteractionList& ia_list, bool strict);
 
          private:
            InteractionFilterFunction2      filterFunc;
            MMFF94AtomChargeFunction        chargeFunc;
            TopologicalAtomDistanceFunction distFunc;
            double                          deConst;
            double                          distExpo;
        };
    } // namespace ForceField
} // namespace CDPL
 
#endif // CDPL_FORCEFIELD_MMFF94ELECTROSTATICINTERACTIONPARAMETERIZER_HPP