Chemical Data Processing Library C++ API - Version 1.0.0
MMFF94InteractionData.hpp
Go to the documentation of this file.
1 /*
2  * MMFF94InteractionData.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_MMFF94INTERACTIONDATA_HPP
30 #define CDPL_FORCEFIELD_MMFF94INTERACTIONDATA_HPP
31 
32 #include <memory>
33 
42 
43 
44 namespace CDPL
45 {
46 
47  namespace ForceField
48  {
49 
51  {
52 
53  public:
54  typedef std::shared_ptr<MMFF94InteractionData> SharedPointer;
55 
57 
59 
61 
63 
65 
67 
69 
71 
73 
75 
77 
79 
81 
83 
84  void clear();
85 
86  void swap(MMFF94InteractionData& ia_data);
87 
88  private:
89  MMFF94BondStretchingInteractionData bondStretchingData;
90  MMFF94AngleBendingInteractionData angleBendingData;
91  MMFF94StretchBendInteractionData stretchBendData;
93  MMFF94TorsionInteractionData torsionData;
94  MMFF94ElectrostaticInteractionData electrostaticData;
95  MMFF94VanDerWaalsInteractionData vanDerWaalsData;
96  };
97  } // namespace ForceField
98 } // namespace CDPL
99 
100 #endif // CDPL_FORCEFIELD_MMFF94INTERACTIONDATA_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
MMFF94TorsionInteractionData.hpp
Definition of the class CDPL::ForceField::MMFF94TorsionInteractionData.
MMFF94VanDerWaalsInteractionData.hpp
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteractionData.
CDPL::ForceField::MMFF94InteractionData
Definition: MMFF94InteractionData.hpp:51
MMFF94AngleBendingInteractionData.hpp
Definition of the class CDPL::ForceField::MMFF94AngleBendingInteractionData.
CDPL::ForceField::MMFF94InteractionData::SharedPointer
std::shared_ptr< MMFF94InteractionData > SharedPointer
Definition: MMFF94InteractionData.hpp:54
CDPL::ForceField::MMFF94InteractionData::getBondStretchingInteractions
MMFF94BondStretchingInteractionData & getBondStretchingInteractions()
CDPL::ForceField::MMFF94InteractionData::getStretchBendInteractions
const MMFF94StretchBendInteractionData & getStretchBendInteractions() const
CDPL::ForceField::MMFF94InteractionData::getElectrostaticInteractions
const MMFF94ElectrostaticInteractionData & getElectrostaticInteractions() const
MMFF94OutOfPlaneBendingInteractionData.hpp
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionData.
CDPL::Util::Array< MMFF94BondStretchingInteraction >
CDPL::ForceField::MMFF94InteractionData::getVanDerWaalsInteractions
MMFF94VanDerWaalsInteractionData & getVanDerWaalsInteractions()
MMFF94BondStretchingInteractionData.hpp
Definition of the class CDPL::ForceField::MMFF94BondStretchingInteractionData.
CDPL::ForceField::MMFF94InteractionData::getElectrostaticInteractions
MMFF94ElectrostaticInteractionData & getElectrostaticInteractions()
CDPL::ForceField::MMFF94InteractionData::getStretchBendInteractions
MMFF94StretchBendInteractionData & getStretchBendInteractions()
CDPL::ForceField::MMFF94InteractionData::swap
void swap(MMFF94InteractionData &ia_data)
MMFF94ElectrostaticInteractionData.hpp
Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteractionData.
CDPL::ForceField::MMFF94InteractionData::getOutOfPlaneBendingInteractions
const MMFF94OutOfPlaneBendingInteractionData & getOutOfPlaneBendingInteractions() const
CDPL::ForceField::MMFF94InteractionData::getVanDerWaalsInteractions
const MMFF94VanDerWaalsInteractionData & getVanDerWaalsInteractions() const
CDPL
The namespace of the Chemical Data Processing Library.
MMFF94StretchBendInteractionData.hpp
Definition of the class CDPL::ForceField::MMFF94StretchBendInteractionData.
CDPL::ForceField::MMFF94InteractionData::getTorsionInteractions
const MMFF94TorsionInteractionData & getTorsionInteractions() const
CDPL::ForceField::MMFF94InteractionData::getOutOfPlaneBendingInteractions
MMFF94OutOfPlaneBendingInteractionData & getOutOfPlaneBendingInteractions()
CDPL::ForceField::MMFF94InteractionData::getTorsionInteractions
MMFF94TorsionInteractionData & getTorsionInteractions()
CDPL::ForceField::MMFF94InteractionData::getAngleBendingInteractions
MMFF94AngleBendingInteractionData & getAngleBendingInteractions()
CDPL_FORCEFIELD_API
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::ForceField::MMFF94InteractionData::getAngleBendingInteractions
const MMFF94AngleBendingInteractionData & getAngleBendingInteractions() const
CDPL::ForceField::MMFF94InteractionData::clear
void clear()
CDPL::ForceField::MMFF94InteractionData::getBondStretchingInteractions
const MMFF94BondStretchingInteractionData & getBondStretchingInteractions() const