MMFF94OutOfPlaneBendingInteraction.hpp

Go to the documentation of this file.

/* 
 * MMFF94OutOfPlaneBendingInteraction.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_MMFF94OUTOFPLANEBENDINGINTERACTION_HPP
#define CDPL_FORCEFIELD_MMFF94OUTOFPLANEBENDINGINTERACTION_HPP
 
#include <cstddef>
 
 
namespace CDPL
{
 
    namespace ForceField
    {
 
        class MMFF94OutOfPlaneBendingInteraction
        {
 
          public:
            MMFF94OutOfPlaneBendingInteraction(std::size_t term_atom1_idx, std::size_t ctr_atom_idx, std::size_t term_atom2_idx,
                                               std::size_t oop_atom_idx, double force_const):
                termAtom1Idx(term_atom1_idx),
                ctrAtomIdx(ctr_atom_idx), termAtom2Idx(term_atom2_idx),
                oopAtomIdx(oop_atom_idx), forceConst(force_const) {}
 
            std::size_t getTerminalAtom1Index() const
            {
                return termAtom1Idx;
            }
 
            std::size_t getCenterAtomIndex() const
            {
                return ctrAtomIdx;
            }
 
            std::size_t getTerminalAtom2Index() const
            {
                return termAtom2Idx;
            }
 
            std::size_t getOutOfPlaneAtomIndex() const
            {
                return oopAtomIdx;
            }
 
            std::size_t getAtom1Index() const
            {
                return termAtom1Idx;
            }
 
            std::size_t getAtom2Index() const
            {
                return ctrAtomIdx;
            }
 
            std::size_t getAtom3Index() const
            {
                return termAtom2Idx;
            }
 
            std::size_t getAtom4Index() const
            {
                return oopAtomIdx;
            }
 
            double getForceConstant() const
            {
                return forceConst;
            }
 
          private:
            std::size_t termAtom1Idx;
            std::size_t ctrAtomIdx;
            std::size_t termAtom2Idx;
            std::size_t oopAtomIdx;
            double      forceConst;
        };
    } // namespace ForceField
} // namespace CDPL
 
#endif // CDPL_FORCEFIELD_MMFF94OUTOFPLANEBENDINGINTERACTION_HPP