MMFF94StretchBendInteractionParameterizer.hpp

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/* 
 * MMFF94StretchBendInteractionParameterizer.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_MMFF94STRETCHBENDINTERACTIONPARAMETERIZER_HPP
#define CDPL_FORCEFIELD_MMFF94STRETCHBENDINTERACTIONPARAMETERIZER_HPP
 
#include <utility>
#include <cstddef>
#include <unordered_map>
#include <memory>
 
#include <boost/functional/hash.hpp>
 
#include "CDPL/ForceField/APIPrefix.hpp"
#include "CDPL/ForceField/MMFF94StretchBendInteractionList.hpp"
#include "CDPL/ForceField/MMFF94BondStretchingInteractionList.hpp"
#include "CDPL/ForceField/MMFF94AngleBendingInteractionList.hpp"
#include "CDPL/ForceField/MMFF94PropertyFunctions.hpp"
#include "CDPL/ForceField/InteractionFilterFunctions.hpp"
#include "CDPL/ForceField/MMFF94StretchBendParameterTable.hpp"
#include "CDPL/ForceField/MMFF94DefaultStretchBendParameterTable.hpp"
#include "CDPL/ForceField/MMFF94AtomTypePropertyTable.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class MolecularGraph;
        class Atom;
    } // namespace Chem
 
    namespace ForceField
    {
 
        class CDPL_FORCEFIELD_API MMFF94StretchBendInteractionParameterizer
        {
 
          public:
            typedef std::shared_ptr<MMFF94StretchBendInteractionParameterizer> SharedPointer;
 
            MMFF94StretchBendInteractionParameterizer();
 
            MMFF94StretchBendInteractionParameterizer(const Chem::MolecularGraph& molgraph, const MMFF94BondStretchingInteractionList& bs_ia_list,
                                                      const MMFF94AngleBendingInteractionList& ab_ia_list, MMFF94StretchBendInteractionList& ia_list,
                                                      bool strict);
 
            void setFilterFunction(const InteractionFilterFunction3& func);
 
            void setAtomTypeFunction(const MMFF94NumericAtomTypeFunction& func);
 
            void setStretchBendParameterTable(const MMFF94StretchBendParameterTable::SharedPointer& table);
 
            void setDefaultStretchBendParameterTable(const MMFF94DefaultStretchBendParameterTable::SharedPointer& table);
 
            void setAtomTypePropertyTable(const MMFF94AtomTypePropertyTable::SharedPointer& table);
 
            void parameterize(const Chem::MolecularGraph& molgraph, const MMFF94BondStretchingInteractionList& bs_ia_list,
                              const MMFF94AngleBendingInteractionList& ab_ia_list, MMFF94StretchBendInteractionList& ia_list, bool strict);
 
          private:
            void initBondStretchingParamLookupTable(const MMFF94BondStretchingInteractionList& bs_ia_list);
 
            void getBondStretchingParameters(std::size_t atom1_idx, std::size_t atom2_idx, unsigned int& bond_type_idx, double& ref_length) const;
 
            void getStretchBendParameters(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, unsigned int bond_type_idx1, unsigned int bond_type_idx2,
                                          unsigned int angle_type_idx, unsigned int& sb_type_idx, double& ijk_force_const, double& kji_force_const) const;
 
            void getStretchBendParameters(const Chem::MolecularGraph& molgraph, const Chem::Atom& term_atom1, const Chem::Atom& ctr_atom,
                                          const Chem::Atom& term_atom2, unsigned int bond_type_idx1, unsigned int bond_type_idx2,
                                          unsigned int angle_type_idx, unsigned int& sb_type_idx, double& ijk_force_const, double& kji_force_const, bool strict) const;
 
            unsigned int getStretchBendTypeIndex(bool symmetric, unsigned int bond_type_idx1, unsigned int bond_type_idx2, unsigned int angle_type_idx) const;
 
            unsigned int getPTERow(const Chem::MolecularGraph& molgraph, const Chem::Atom& atom, unsigned int atom_type) const;
 
            typedef std::unordered_map<std::pair<std::size_t, std::size_t>, const MMFF94BondStretchingInteraction*, boost::hash<std::pair<std::size_t, std::size_t> > > BondStretchingParamLookupTable;
 
            InteractionFilterFunction3                            filterFunc;
            MMFF94NumericAtomTypeFunction                         atomTypeFunc;
            MMFF94StretchBendParameterTable::SharedPointer        paramTable;
            MMFF94DefaultStretchBendParameterTable::SharedPointer defParamTable;
            MMFF94AtomTypePropertyTable::SharedPointer            typePropTable;
            BondStretchingParamLookupTable                        bsParamTable;
        };
    } // namespace ForceField
} // namespace CDPL
 
#endif // CDPL_FORCEFIELD_MMFF94STRETCHBENDINTERACTIONPARAMETERIZER_HPP