Chemical Data Processing Library C++ API - Version 1.1.1
MMFF94OutOfPlaneBendingInteraction.hpp
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1 /*
2  * MMFF94OutOfPlaneBendingInteraction.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_FORCEFIELD_MMFF94OUTOFPLANEBENDINGINTERACTION_HPP
30 #define CDPL_FORCEFIELD_MMFF94OUTOFPLANEBENDINGINTERACTION_HPP
31 
32 #include <cstddef>
33 
34 
35 namespace CDPL
36 {
37 
38  namespace ForceField
39  {
40 
42  {
43 
44  public:
45  MMFF94OutOfPlaneBendingInteraction(std::size_t term_atom1_idx, std::size_t ctr_atom_idx, std::size_t term_atom2_idx,
46  std::size_t oop_atom_idx, double force_const):
47  termAtom1Idx(term_atom1_idx),
48  ctrAtomIdx(ctr_atom_idx), termAtom2Idx(term_atom2_idx),
49  oopAtomIdx(oop_atom_idx), forceConst(force_const) {}
50 
51  std::size_t getTerminalAtom1Index() const
52  {
53  return termAtom1Idx;
54  }
55 
56  std::size_t getCenterAtomIndex() const
57  {
58  return ctrAtomIdx;
59  }
60 
61  std::size_t getTerminalAtom2Index() const
62  {
63  return termAtom2Idx;
64  }
65 
66  std::size_t getOutOfPlaneAtomIndex() const
67  {
68  return oopAtomIdx;
69  }
70 
71  std::size_t getAtom1Index() const
72  {
73  return termAtom1Idx;
74  }
75 
76  std::size_t getAtom2Index() const
77  {
78  return ctrAtomIdx;
79  }
80 
81  std::size_t getAtom3Index() const
82  {
83  return termAtom2Idx;
84  }
85 
86  std::size_t getAtom4Index() const
87  {
88  return oopAtomIdx;
89  }
90 
91  double getForceConstant() const
92  {
93  return forceConst;
94  }
95 
96  private:
97  std::size_t termAtom1Idx;
98  std::size_t ctrAtomIdx;
99  std::size_t termAtom2Idx;
100  std::size_t oopAtomIdx;
101  double forceConst;
102  };
103  } // namespace ForceField
104 } // namespace CDPL
105 
106 #endif // CDPL_FORCEFIELD_MMFF94OUTOFPLANEBENDINGINTERACTION_HPP
CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::getAtom3Index
std::size_t getAtom3Index() const
Definition: MMFF94OutOfPlaneBendingInteraction.hpp:81
CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::getAtom1Index
std::size_t getAtom1Index() const
Definition: MMFF94OutOfPlaneBendingInteraction.hpp:71
CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::getCenterAtomIndex
std::size_t getCenterAtomIndex() const
Definition: MMFF94OutOfPlaneBendingInteraction.hpp:56
CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::MMFF94OutOfPlaneBendingInteraction
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)
Definition: MMFF94OutOfPlaneBendingInteraction.hpp:45
CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::getForceConstant
double getForceConstant() const
Definition: MMFF94OutOfPlaneBendingInteraction.hpp:91
CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::getTerminalAtom1Index
std::size_t getTerminalAtom1Index() const
Definition: MMFF94OutOfPlaneBendingInteraction.hpp:51
CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction
Definition: MMFF94OutOfPlaneBendingInteraction.hpp:42
CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::getOutOfPlaneAtomIndex
std::size_t getOutOfPlaneAtomIndex() const
Definition: MMFF94OutOfPlaneBendingInteraction.hpp:66
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::getAtom2Index
std::size_t getAtom2Index() const
Definition: MMFF94OutOfPlaneBendingInteraction.hpp:76
CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::getTerminalAtom2Index
std::size_t getTerminalAtom2Index() const
Definition: MMFF94OutOfPlaneBendingInteraction.hpp:61
CDPL::ForceField::MMFF94OutOfPlaneBendingInteraction::getAtom4Index
std::size_t getAtom4Index() const
Definition: MMFF94OutOfPlaneBendingInteraction.hpp:86