MMFF94OutOfPlaneBendingInteractionParameterizer.hpp

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/* 
 * MMFF94OutOfPlaneBendingInteractionParameterizer.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_MMFF94OUTOFPLANEBENDINGINTERACTIONPARAMETERIZER_HPP
#define CDPL_FORCEFIELD_MMFF94OUTOFPLANEBENDINGINTERACTIONPARAMETERIZER_HPP
 
#include <vector>
#include <memory>
 
#include "CDPL/ForceField/APIPrefix.hpp"
#include "CDPL/ForceField/MMFF94OutOfPlaneBendingInteractionList.hpp"
#include "CDPL/ForceField/MMFF94PropertyFunctions.hpp"
#include "CDPL/ForceField/InteractionFilterFunctions.hpp"
#include "CDPL/ForceField/MMFF94OutOfPlaneBendingParameterTable.hpp"
#include "CDPL/ForceField/MMFF94AtomTypePropertyTable.hpp"
#include "CDPL/ForceField/MMFF94PrimaryToParameterAtomTypeMap.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class MolecularGraph;
        class Atom;
    } // namespace Chem
 
    namespace ForceField
    {
 
        class CDPL_FORCEFIELD_API MMFF94OutOfPlaneBendingInteractionParameterizer
        {
 
          public:
            typedef std::shared_ptr<MMFF94OutOfPlaneBendingInteractionParameterizer> SharedPointer;
 
            MMFF94OutOfPlaneBendingInteractionParameterizer();
 
            MMFF94OutOfPlaneBendingInteractionParameterizer(const Chem::MolecularGraph&             molgraph,
                                                            MMFF94OutOfPlaneBendingInteractionList& ia_list,
                                                            bool                                    strict);
 
            void setFilterFunction(const InteractionFilterFunction4& func);
 
            void setAtomTypeFunction(const MMFF94NumericAtomTypeFunction& func);
 
            void setOutOfPlaneBendingParameterTable(const MMFF94OutOfPlaneBendingParameterTable::SharedPointer& table);
 
            void setAtomTypePropertyTable(const MMFF94AtomTypePropertyTable::SharedPointer& table);
 
            void setParameterAtomTypeMap(const MMFF94PrimaryToParameterAtomTypeMap::SharedPointer& map);
 
            void parameterize(const Chem::MolecularGraph& molgraph, MMFF94OutOfPlaneBendingInteractionList& ia_list, bool strict);
 
          private:
            typedef std::vector<const Chem::Atom*> AtomList;
 
            double getForceConstant(const Chem::MolecularGraph& molgraph, unsigned int ctr_atom_type,
                                    std::size_t ctr_atom_idx, const AtomList& nbr_atoms, bool strict) const;
 
            double getForceConstant(const Chem::MolecularGraph& molgraph, unsigned int ctr_atom_type,
                                    std::size_t ctr_atom_idx, unsigned int nbr_atom_types[3], const AtomList& nbr_atoms) const;
 
            InteractionFilterFunction4                           filterFunc;
            MMFF94NumericAtomTypeFunction                        atomTypeFunc;
            MMFF94OutOfPlaneBendingParameterTable::SharedPointer paramTable;
            MMFF94AtomTypePropertyTable::SharedPointer           typePropTable;
            MMFF94PrimaryToParameterAtomTypeMap::SharedPointer   paramTypeMap;
            AtomList                                             nbrAtoms;
        };
    } // namespace ForceField
} // namespace CDPL
 
#endif // CDPL_FORCEFIELD_MMFF94OUTOFPLANEBENDINGINTERACTIONPARAMETERIZER_HPP