Chemical Data Processing Library C++ API - Version 1.1.1
MMFF94AngleBendingInteraction.hpp
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1 /*
2  * MMFF94AngleBendingInteraction.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_MMFF94ANGLEBENDINGINTERACTION_HPP
30 #define CDPL_FORCEFIELD_MMFF94ANGLEBENDINGINTERACTION_HPP
31 
32 #include <cstddef>
33 
34 
35 namespace CDPL
36 {
37 
38  namespace ForceField
39  {
40 
42  {
43 
44  public:
45  MMFF94AngleBendingInteraction(std::size_t term_atom1_idx, std::size_t ctr_atom_idx, std::size_t term_atom2_idx,
46  unsigned int angle_type_idx, bool linear, double force_const, double ref_angle):
47  termAtom1Idx(term_atom1_idx),
48  ctrAtomIdx(ctr_atom_idx), termAtom2Idx(term_atom2_idx),
49  angleTypeIdx(angle_type_idx), linear(linear), forceConst(force_const), refAngle(ref_angle) {}
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 getAtom1Index() const
67  {
68  return termAtom1Idx;
69  }
70 
71  std::size_t getAtom2Index() const
72  {
73  return ctrAtomIdx;
74  }
75 
76  std::size_t getAtom3Index() const
77  {
78  return termAtom2Idx;
79  }
80 
81  unsigned int getAngleTypeIndex() const
82  {
83  return angleTypeIdx;
84  }
85 
86  bool isLinearAngle() const
87  {
88  return linear;
89  }
90 
91  double getForceConstant() const
92  {
93  return forceConst;
94  }
95 
96  double getReferenceAngle() const
97  {
98  return refAngle;
99  }
100 
101  void setReferenceAngle(double angle)
102  {
103  refAngle = angle;
104  }
105 
106  private:
107  std::size_t termAtom1Idx;
108  std::size_t ctrAtomIdx;
109  std::size_t termAtom2Idx;
110  unsigned int angleTypeIdx;
111  bool linear;
112  double forceConst;
113  double refAngle;
114  };
115  } // namespace ForceField
116 } // namespace CDPL
117 
118 #endif // CDPL_FORCEFIELD_MMFF94ANGLEBENDINGINTERACTION_HPP
CDPL::ForceField::MMFF94AngleBendingInteraction::getTerminalAtom2Index
std::size_t getTerminalAtom2Index() const
Definition: MMFF94AngleBendingInteraction.hpp:61
CDPL::ForceField::MMFF94AngleBendingInteraction::getAtom1Index
std::size_t getAtom1Index() const
Definition: MMFF94AngleBendingInteraction.hpp:66
CDPL::ForceField::MMFF94AngleBendingInteraction::getCenterAtomIndex
std::size_t getCenterAtomIndex() const
Definition: MMFF94AngleBendingInteraction.hpp:56
CDPL::ForceField::MMFF94AngleBendingInteraction::isLinearAngle
bool isLinearAngle() const
Definition: MMFF94AngleBendingInteraction.hpp:86
CDPL::ForceField::MMFF94AngleBendingInteraction::getAtom3Index
std::size_t getAtom3Index() const
Definition: MMFF94AngleBendingInteraction.hpp:76
CDPL::ForceField::MMFF94AngleBendingInteraction::getTerminalAtom1Index
std::size_t getTerminalAtom1Index() const
Definition: MMFF94AngleBendingInteraction.hpp:51
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::ForceField::MMFF94AngleBendingInteraction::MMFF94AngleBendingInteraction
MMFF94AngleBendingInteraction(std::size_t term_atom1_idx, std::size_t ctr_atom_idx, std::size_t term_atom2_idx, unsigned int angle_type_idx, bool linear, double force_const, double ref_angle)
Definition: MMFF94AngleBendingInteraction.hpp:45
CDPL::ForceField::MMFF94AngleBendingInteraction::setReferenceAngle
void setReferenceAngle(double angle)
Definition: MMFF94AngleBendingInteraction.hpp:101
CDPL::ForceField::MMFF94AngleBendingInteraction::getReferenceAngle
double getReferenceAngle() const
Definition: MMFF94AngleBendingInteraction.hpp:96
CDPL::ForceField::MMFF94AngleBendingInteraction::getAtom2Index
std::size_t getAtom2Index() const
Definition: MMFF94AngleBendingInteraction.hpp:71
CDPL::ForceField::MMFF94AngleBendingInteraction::getAngleTypeIndex
unsigned int getAngleTypeIndex() const
Definition: MMFF94AngleBendingInteraction.hpp:81
CDPL::ForceField::MMFF94AngleBendingInteraction
Definition: MMFF94AngleBendingInteraction.hpp:42
CDPL::ForceField::MMFF94AngleBendingInteraction::getForceConstant
double getForceConstant() const
Definition: MMFF94AngleBendingInteraction.hpp:91