Chemical Data Processing Library C++ API - Version 1.1.1
MMFF94ElectrostaticInteraction.hpp
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1 /*
2  * MMFF94ElectrostaticInteraction.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_MMFF94ELECTROSTATICINTERACTION_HPP
30 #define CDPL_FORCEFIELD_MMFF94ELECTROSTATICINTERACTION_HPP
31 
32 #include <cstddef>
33 
34 
35 namespace CDPL
36 {
37 
38  namespace ForceField
39  {
40 
42  {
43 
44  public:
45  MMFF94ElectrostaticInteraction(std::size_t atom1_idx, std::size_t atom2_idx, double atom1_chg,
46  double atom2_chg, double scale_fact, double de_const, double dist_expo):
47  atom1Idx(atom1_idx),
48  atom2Idx(atom2_idx), atom1Chg(atom1_chg), atom2Chg(atom2_chg),
49  scaleFact(scale_fact), deConst(de_const), distExpo(dist_expo) {}
50 
51  std::size_t getAtom1Index() const
52  {
53  return atom1Idx;
54  }
55 
56  std::size_t getAtom2Index() const
57  {
58  return atom2Idx;
59  }
60 
61  double getAtom1Charge() const
62  {
63  return atom1Chg;
64  }
65 
66  double getAtom2Charge() const
67  {
68  return atom2Chg;
69  }
70 
71  double getScalingFactor() const
72  {
73  return scaleFact;
74  }
75 
76  double getDielectricConstant() const
77  {
78  return deConst;
79  }
80 
81  double getDistanceExponent() const
82  {
83  return distExpo;
84  }
85 
86  private:
87  std::size_t atom1Idx;
88  std::size_t atom2Idx;
89  double atom1Chg;
90  double atom2Chg;
91  double scaleFact;
92  double deConst;
93  double distExpo;
94  };
95  } // namespace ForceField
96 } // namespace CDPL
97 
98 #endif // CDPL_FORCEFIELD_MMFF94ELECTROSTATICINTERACTION_HPP
CDPL::ForceField::MMFF94ElectrostaticInteraction::getAtom2Charge
double getAtom2Charge() const
Definition: MMFF94ElectrostaticInteraction.hpp:66
CDPL::ForceField::MMFF94ElectrostaticInteraction::getDielectricConstant
double getDielectricConstant() const
Definition: MMFF94ElectrostaticInteraction.hpp:76
CDPL::ForceField::MMFF94ElectrostaticInteraction::getDistanceExponent
double getDistanceExponent() const
Definition: MMFF94ElectrostaticInteraction.hpp:81
CDPL::ForceField::MMFF94ElectrostaticInteraction::getAtom2Index
std::size_t getAtom2Index() const
Definition: MMFF94ElectrostaticInteraction.hpp:56
CDPL::ForceField::MMFF94ElectrostaticInteraction::getAtom1Index
std::size_t getAtom1Index() const
Definition: MMFF94ElectrostaticInteraction.hpp:51
CDPL::ForceField::MMFF94ElectrostaticInteraction::MMFF94ElectrostaticInteraction
MMFF94ElectrostaticInteraction(std::size_t atom1_idx, std::size_t atom2_idx, double atom1_chg, double atom2_chg, double scale_fact, double de_const, double dist_expo)
Definition: MMFF94ElectrostaticInteraction.hpp:45
CDPL::ForceField::MMFF94ElectrostaticInteraction::getScalingFactor
double getScalingFactor() const
Definition: MMFF94ElectrostaticInteraction.hpp:71
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::ForceField::MMFF94ElectrostaticInteraction::getAtom1Charge
double getAtom1Charge() const
Definition: MMFF94ElectrostaticInteraction.hpp:61
CDPL::ForceField::MMFF94ElectrostaticInteraction
Definition: MMFF94ElectrostaticInteraction.hpp:42