Chemical Data Processing Library C++ API - Version 1.1.1
MMFF94StretchBendInteraction.hpp
Go to the documentation of this file.
1 /*
2  * MMFF94StretchBendInteraction.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_MMFF94STRETCHBENDINTERACTION_HPP
30 #define CDPL_FORCEFIELD_MMFF94STRETCHBENDINTERACTION_HPP
31 
32 #include <cstddef>
33 
34 
35 namespace CDPL
36 {
37 
38  namespace ForceField
39  {
40 
42  {
43 
44  public:
45  MMFF94StretchBendInteraction(std::size_t term_atom1_idx, std::size_t ctr_atom_idx, std::size_t term_atom2_idx,
46  unsigned int sb_type_idx, double ref_angle, double ref_length1, double ref_length2,
47  double ijk_force_const, double kji_force_const):
48  termAtom1Idx(term_atom1_idx),
49  ctrAtomIdx(ctr_atom_idx), termAtom2Idx(term_atom2_idx),
50  sbTypeIdx(sb_type_idx), refAngle(ref_angle), refLength1(ref_length1), refLength2(ref_length2),
51  ijkForceConst(ijk_force_const), kjiForceConst(kji_force_const) {}
52 
53  std::size_t getTerminalAtom1Index() const
54  {
55  return termAtom1Idx;
56  }
57 
58  std::size_t getCenterAtomIndex() const
59  {
60  return ctrAtomIdx;
61  }
62 
63  std::size_t getTerminalAtom2Index() const
64  {
65  return termAtom2Idx;
66  }
67 
68  std::size_t getAtom1Index() const
69  {
70  return termAtom1Idx;
71  }
72 
73  std::size_t getAtom2Index() const
74  {
75  return ctrAtomIdx;
76  }
77 
78  std::size_t getAtom3Index() const
79  {
80  return termAtom2Idx;
81  }
82 
83  unsigned int getStretchBendTypeIndex() const
84  {
85  return sbTypeIdx;
86  }
87 
88  double getIJKForceConstant() const
89  {
90  return ijkForceConst;
91  }
92 
93  double getKJIForceConstant() const
94  {
95  return kjiForceConst;
96  }
97 
98  double getReferenceAngle() const
99  {
100  return refAngle;
101  }
102 
103  void setReferenceAngle(double angle)
104  {
105  refAngle = angle;
106  }
107 
108  double getReferenceLength1() const
109  {
110  return refLength1;
111  }
112 
114  {
115  refLength1 = length;
116  }
117 
118  double getReferenceLength2() const
119  {
120  return refLength2;
121  }
122 
124  {
125  refLength2 = length;
126  }
127 
128  private:
129  std::size_t termAtom1Idx;
130  std::size_t ctrAtomIdx;
131  std::size_t termAtom2Idx;
132  unsigned int sbTypeIdx;
133  double refAngle;
134  double refLength1;
135  double refLength2;
136  double ijkForceConst;
137  double kjiForceConst;
138  };
139  } // namespace ForceField
140 } // namespace CDPL
141 
142 #endif // CDPL_FORCEFIELD_MMFF94STRETCHBENDINTERACTION_HPP
CDPL::ForceField::MMFF94StretchBendInteraction::setReferenceAngle
void setReferenceAngle(double angle)
Definition: MMFF94StretchBendInteraction.hpp:103
CDPL::ForceField::MMFF94StretchBendInteraction::getReferenceLength1
double getReferenceLength1() const
Definition: MMFF94StretchBendInteraction.hpp:108
CDPL::ForceField::MMFF94StretchBendInteraction::setReferenceLength1
void setReferenceLength1(double length)
Definition: MMFF94StretchBendInteraction.hpp:113
CDPL::ForceField::MMFF94StretchBendInteraction::getAtom1Index
std::size_t getAtom1Index() const
Definition: MMFF94StretchBendInteraction.hpp:68
CDPL::ForceField::MMFF94StretchBendInteraction::getAtom3Index
std::size_t getAtom3Index() const
Definition: MMFF94StretchBendInteraction.hpp:78
CDPL::ForceField::MMFF94StretchBendInteraction
Definition: MMFF94StretchBendInteraction.hpp:42
CDPL::ForceField::MMFF94StretchBendInteraction::getCenterAtomIndex
std::size_t getCenterAtomIndex() const
Definition: MMFF94StretchBendInteraction.hpp:58
CDPL::ForceField::MMFF94StretchBendInteraction::getTerminalAtom2Index
std::size_t getTerminalAtom2Index() const
Definition: MMFF94StretchBendInteraction.hpp:63
CDPL::ForceField::MMFF94StretchBendInteraction::MMFF94StretchBendInteraction
MMFF94StretchBendInteraction(std::size_t term_atom1_idx, std::size_t ctr_atom_idx, std::size_t term_atom2_idx, unsigned int sb_type_idx, double ref_angle, double ref_length1, double ref_length2, double ijk_force_const, double kji_force_const)
Definition: MMFF94StretchBendInteraction.hpp:45
CDPL::ForceField::MMFF94StretchBendInteraction::getIJKForceConstant
double getIJKForceConstant() const
Definition: MMFF94StretchBendInteraction.hpp:88
CDPL::ForceField::MMFF94StretchBendInteraction::getReferenceLength2
double getReferenceLength2() const
Definition: MMFF94StretchBendInteraction.hpp:118
CDPL::ForceField::MMFF94StretchBendInteraction::getReferenceAngle
double getReferenceAngle() const
Definition: MMFF94StretchBendInteraction.hpp:98
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::ForceField::MMFF94StretchBendInteraction::getAtom2Index
std::size_t getAtom2Index() const
Definition: MMFF94StretchBendInteraction.hpp:73
CDPL::ForceField::MMFF94StretchBendInteraction::getTerminalAtom1Index
std::size_t getTerminalAtom1Index() const
Definition: MMFF94StretchBendInteraction.hpp:53
CDPL::ForceField::MMFF94StretchBendInteraction::setReferenceLength2
void setReferenceLength2(double length)
Definition: MMFF94StretchBendInteraction.hpp:123
CDPL::ForceField::MMFF94StretchBendInteraction::getKJIForceConstant
double getKJIForceConstant() const
Definition: MMFF94StretchBendInteraction.hpp:93
CDPL::ForceField::MMFF94StretchBendInteraction::getStretchBendTypeIndex
unsigned int getStretchBendTypeIndex() const
Definition: MMFF94StretchBendInteraction.hpp:83
CDPL::Math::length
VectorNorm2< E >::ResultType length(const VectorExpression< E > &e)
Definition: VectorExpression.hpp:553