MMFF94TorsionInteraction.hpp

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/* 
 * MMFF94TorsionInteraction.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_MMFF94TORSIONINTERACTION_HPP
#define CDPL_FORCEFIELD_MMFF94TORSIONINTERACTION_HPP
 
#include <cstddef>
 
 
namespace CDPL
{
 
    namespace ForceField
    {
 
        class MMFF94TorsionInteraction
        {
 
          public:
            MMFF94TorsionInteraction(std::size_t term_atom1_idx, std::size_t ctr_atom1_idx, std::size_t ctr_atom2_idx,
                                     std::size_t term_atom2_idx, unsigned int tor_type_idx, double tor_param1,
                                     double tor_param2, double tor_param3):
                termAtom1Idx(term_atom1_idx),
                ctrAtom1Idx(ctr_atom1_idx), ctrAtom2Idx(ctr_atom2_idx),
                termAtom2Idx(term_atom2_idx), torTypeIdx(tor_type_idx), torParam1(tor_param1), torParam2(tor_param2),
                torParam3(tor_param3) {}
 
            std::size_t getTerminalAtom1Index() const
            {
                return termAtom1Idx;
            }
 
            std::size_t getCenterAtom1Index() const
            {
                return ctrAtom1Idx;
            }
 
            std::size_t getCenterAtom2Index() const
            {
                return ctrAtom2Idx;
            }
 
            std::size_t getTerminalAtom2Index() const
            {
                return termAtom2Idx;
            }
 
            std::size_t getAtom1Index() const
            {
                return termAtom1Idx;
            }
 
            std::size_t getAtom2Index() const
            {
                return ctrAtom1Idx;
            }
 
            std::size_t getAtom3Index() const
            {
                return ctrAtom2Idx;
            }
 
            std::size_t getAtom4Index() const
            {
                return termAtom2Idx;
            }
 
            unsigned int getTorsionTypeIndex() const
            {
                return torTypeIdx;
            }
 
            double getTorsionParameter1() const
            {
                return torParam1;
            }
 
            double getTorsionParameter2() const
            {
                return torParam2;
            }
 
            double getTorsionParameter3() const
            {
                return torParam3;
            }
 
          private:
            std::size_t  termAtom1Idx;
            std::size_t  ctrAtom1Idx;
            std::size_t  ctrAtom2Idx;
            std::size_t  termAtom2Idx;
            unsigned int torTypeIdx;
            double       torParam1;
            double       torParam2;
            double       torParam3;
        };
    } // namespace ForceField
} // namespace CDPL
 
#endif // CDPL_FORCEFIELD_MMFF94TORSIONINTERACTION_HPP