MMFF94AngleBendingInteractionParameterizer.hpp

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/* 
 * MMFF94AngleBendingInteractionParameterizer.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_MMFF94ANGLEBENDINGINTERACTIONPARAMETERIZER_HPP
#define CDPL_FORCEFIELD_MMFF94ANGLEBENDINGINTERACTIONPARAMETERIZER_HPP
 
#include <vector>
#include <cstddef>
#include <memory>
 
#include "CDPL/ForceField/APIPrefix.hpp"
#include "CDPL/ForceField/MMFF94AngleBendingInteractionList.hpp"
#include "CDPL/ForceField/MMFF94BondStretchingInteractionParameterizer.hpp"
#include "CDPL/ForceField/MMFF94PropertyFunctions.hpp"
#include "CDPL/ForceField/InteractionFilterFunctions.hpp"
#include "CDPL/ForceField/MMFF94BondStretchingParameterTable.hpp"
#include "CDPL/ForceField/MMFF94BondStretchingRuleParameterTable.hpp"
#include "CDPL/ForceField/MMFF94AngleBendingParameterTable.hpp"
#include "CDPL/ForceField/MMFF94AtomTypePropertyTable.hpp"
#include "CDPL/ForceField/MMFF94PrimaryToParameterAtomTypeMap.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class MolecularGraph;
        class Atom;
        class Bond;
    } // namespace Chem
 
    namespace ForceField
    {
 
        class CDPL_FORCEFIELD_API MMFF94AngleBendingInteractionParameterizer
        {
 
          public:
            typedef std::shared_ptr<MMFF94AngleBendingInteractionParameterizer> SharedPointer;
 
            MMFF94AngleBendingInteractionParameterizer();
 
            MMFF94AngleBendingInteractionParameterizer(const Chem::MolecularGraph&        molgraph,
                                                       MMFF94AngleBendingInteractionList& ia_list,
                                                       bool                               strict);
 
            void setFilterFunction(const InteractionFilterFunction3& func);
 
            void setAtomTypeFunction(const MMFF94NumericAtomTypeFunction& func);
 
            void setBondTypeIndexFunction(const MMFF94BondTypeIndexFunction& func);
 
            void setAromaticRingSetFunction(const MMFF94RingSetFunction& func);
 
            void setBondStretchingParameterTable(const MMFF94BondStretchingParameterTable::SharedPointer& table);
 
            void setBondStretchingRuleParameterTable(const MMFF94BondStretchingRuleParameterTable::SharedPointer& table);
 
            void setAngleBendingParameterTable(const MMFF94AngleBendingParameterTable::SharedPointer& table);
 
            void setAtomTypePropertyTable(const MMFF94AtomTypePropertyTable::SharedPointer& table);
 
            void setParameterAtomTypeMap(const MMFF94PrimaryToParameterAtomTypeMap::SharedPointer& map);
 
            void parameterize(const Chem::MolecularGraph& molgraph, MMFF94AngleBendingInteractionList& ia_list, bool strict);
 
          private:
            void getParameters(const Chem::MolecularGraph& molgraph, const Chem::Atom& term_atom1, const Chem::Atom& ctr_atom,
                               const Chem::Atom& term_atom2, const Chem::Bond& term_atom1_bnd, const Chem::Bond& term_atom2_bnd,
                               unsigned int& angle_type_idx, bool& linear, double& force_const, double& ref_angle, bool strict) const;
 
            void getParameters(const Chem::MolecularGraph& molgraph, const Chem::Atom& term_atom1, unsigned int term_atom1_type, const Chem::Atom& ctr_atom,
                               unsigned int ctr_atom_type, const Chem::Atom& term_atom2, unsigned int term_atom2_type, const Chem::Bond& term_atom1_bnd,
                               const Chem::Bond& term_atom2_bnd, unsigned int& angle_type_idx, bool& linear, double& force_const, double& ref_angle, bool strict) const;
 
            std::size_t getSizeOfContaining3Or4Ring(const Chem::MolecularGraph& molgraph, const Chem::Atom& term_atom1,
                                                    const Chem::Atom& ctr_atom, const Chem::Atom& term_atom2) const;
 
            unsigned int getAngleTypeIndex(const Chem::Bond& bond1, const Chem::Bond& bond2, std::size_t r_size) const;
 
            typedef std::vector<const Chem::Atom*> AtomList;
            typedef std::vector<const Chem::Bond*> BondList;
 
            InteractionFilterFunction3                         filterFunc;
            MMFF94NumericAtomTypeFunction                      atomTypeFunc;
            MMFF94BondTypeIndexFunction                        bondTypeIdxFunc;
            MMFF94AngleBendingParameterTable::SharedPointer    paramTable;
            MMFF94AtomTypePropertyTable::SharedPointer         typePropTable;
            MMFF94PrimaryToParameterAtomTypeMap::SharedPointer paramTypeMap;
            MMFF94BondStretchingInteractionParameterizer       bsParameterizer;
            AtomList                                           nbrAtoms;
            BondList                                           nbrBonds;
        };
    } // namespace ForceField
} // namespace CDPL
 
#endif // CDPL_FORCEFIELD_MMFF94ANGLEBENDINGINTERACTIONPARAMETERIZER_HPP