Chemical Data Processing Library C++ API - Version 1.1.1
MMFF94TorsionInteraction.hpp
Go to the documentation of this file.
1 /*
2  * MMFF94TorsionInteraction.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_MMFF94TORSIONINTERACTION_HPP
30 #define CDPL_FORCEFIELD_MMFF94TORSIONINTERACTION_HPP
31 
32 #include <cstddef>
33 
34 
35 namespace CDPL
36 {
37 
38  namespace ForceField
39  {
40 
42  {
43 
44  public:
45  MMFF94TorsionInteraction(std::size_t term_atom1_idx, std::size_t ctr_atom1_idx, std::size_t ctr_atom2_idx,
46  std::size_t term_atom2_idx, unsigned int tor_type_idx, double tor_param1,
47  double tor_param2, double tor_param3):
48  termAtom1Idx(term_atom1_idx),
49  ctrAtom1Idx(ctr_atom1_idx), ctrAtom2Idx(ctr_atom2_idx),
50  termAtom2Idx(term_atom2_idx), torTypeIdx(tor_type_idx), torParam1(tor_param1), torParam2(tor_param2),
51  torParam3(tor_param3) {}
52 
53  std::size_t getTerminalAtom1Index() const
54  {
55  return termAtom1Idx;
56  }
57 
58  std::size_t getCenterAtom1Index() const
59  {
60  return ctrAtom1Idx;
61  }
62 
63  std::size_t getCenterAtom2Index() const
64  {
65  return ctrAtom2Idx;
66  }
67 
68  std::size_t getTerminalAtom2Index() const
69  {
70  return termAtom2Idx;
71  }
72 
73  std::size_t getAtom1Index() const
74  {
75  return termAtom1Idx;
76  }
77 
78  std::size_t getAtom2Index() const
79  {
80  return ctrAtom1Idx;
81  }
82 
83  std::size_t getAtom3Index() const
84  {
85  return ctrAtom2Idx;
86  }
87 
88  std::size_t getAtom4Index() const
89  {
90  return termAtom2Idx;
91  }
92 
93  unsigned int getTorsionTypeIndex() const
94  {
95  return torTypeIdx;
96  }
97 
98  double getTorsionParameter1() const
99  {
100  return torParam1;
101  }
102 
103  double getTorsionParameter2() const
104  {
105  return torParam2;
106  }
107 
108  double getTorsionParameter3() const
109  {
110  return torParam3;
111  }
112 
113  private:
114  std::size_t termAtom1Idx;
115  std::size_t ctrAtom1Idx;
116  std::size_t ctrAtom2Idx;
117  std::size_t termAtom2Idx;
118  unsigned int torTypeIdx;
119  double torParam1;
120  double torParam2;
121  double torParam3;
122  };
123  } // namespace ForceField
124 } // namespace CDPL
125 
126 #endif // CDPL_FORCEFIELD_MMFF94TORSIONINTERACTION_HPP
CDPL::ForceField::MMFF94TorsionInteraction::getTorsionParameter3
double getTorsionParameter3() const
Definition: MMFF94TorsionInteraction.hpp:108
CDPL::ForceField::MMFF94TorsionInteraction::getAtom3Index
std::size_t getAtom3Index() const
Definition: MMFF94TorsionInteraction.hpp:83
CDPL::ForceField::MMFF94TorsionInteraction::getCenterAtom1Index
std::size_t getCenterAtom1Index() const
Definition: MMFF94TorsionInteraction.hpp:58
CDPL::ForceField::MMFF94TorsionInteraction::getAtom1Index
std::size_t getAtom1Index() const
Definition: MMFF94TorsionInteraction.hpp:73
CDPL::ForceField::MMFF94TorsionInteraction::getAtom2Index
std::size_t getAtom2Index() const
Definition: MMFF94TorsionInteraction.hpp:78
CDPL::ForceField::MMFF94TorsionInteraction::getTorsionParameter2
double getTorsionParameter2() const
Definition: MMFF94TorsionInteraction.hpp:103
CDPL::ForceField::MMFF94TorsionInteraction::getCenterAtom2Index
std::size_t getCenterAtom2Index() const
Definition: MMFF94TorsionInteraction.hpp:63
CDPL::ForceField::MMFF94TorsionInteraction::getTorsionParameter1
double getTorsionParameter1() const
Definition: MMFF94TorsionInteraction.hpp:98
CDPL::ForceField::MMFF94TorsionInteraction::getTerminalAtom1Index
std::size_t getTerminalAtom1Index() const
Definition: MMFF94TorsionInteraction.hpp:53
CDPL::ForceField::MMFF94TorsionInteraction
Definition: MMFF94TorsionInteraction.hpp:42
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::ForceField::MMFF94TorsionInteraction::getTerminalAtom2Index
std::size_t getTerminalAtom2Index() const
Definition: MMFF94TorsionInteraction.hpp:68
CDPL::ForceField::MMFF94TorsionInteraction::getTorsionTypeIndex
unsigned int getTorsionTypeIndex() const
Definition: MMFF94TorsionInteraction.hpp:93
CDPL::ForceField::MMFF94TorsionInteraction::getAtom4Index
std::size_t getAtom4Index() const
Definition: MMFF94TorsionInteraction.hpp:88
CDPL::ForceField::MMFF94TorsionInteraction::MMFF94TorsionInteraction
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)
Definition: MMFF94TorsionInteraction.hpp:45