Chemical Data Processing Library C++ API - Version 1.1.1
MMFF94InteractionData.hpp
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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 
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83 
84  void clear();
85 
86  void swap(MMFF94InteractionData& ia_data);
87 
88  private:
89  MMFF94BondStretchingInteractionList bondStretchingData;
90  MMFF94AngleBendingInteractionList angleBendingData;
91  MMFF94StretchBendInteractionList stretchBendData;
93  MMFF94TorsionInteractionList torsionData;
94  MMFF94ElectrostaticInteractionList electrostaticData;
95  MMFF94VanDerWaalsInteractionList 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.
CDPL::ForceField::MMFF94InteractionData::getTorsionInteractions
const MMFF94TorsionInteractionList & getTorsionInteractions() const
CDPL::ForceField::MMFF94InteractionData::getStretchBendInteractions
MMFF94StretchBendInteractionList & getStretchBendInteractions()
MMFF94BondStretchingInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94BondStretchingInteractionList.
CDPL::ForceField::MMFF94InteractionData
Definition: MMFF94InteractionData.hpp:51
CDPL::ForceField::MMFF94InteractionData::getTorsionInteractions
MMFF94TorsionInteractionList & getTorsionInteractions()
CDPL::ForceField::MMFF94InteractionData::SharedPointer
std::shared_ptr< MMFF94InteractionData > SharedPointer
Definition: MMFF94InteractionData.hpp:54
CDPL::Util::Array< MMFF94BondStretchingInteraction >
CDPL::ForceField::MMFF94InteractionData::getVanDerWaalsInteractions
const MMFF94VanDerWaalsInteractionList & getVanDerWaalsInteractions() const
CDPL::ForceField::MMFF94InteractionData::getElectrostaticInteractions
MMFF94ElectrostaticInteractionList & getElectrostaticInteractions()
MMFF94TorsionInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94TorsionInteractionList.
CDPL::ForceField::MMFF94InteractionData::getBondStretchingInteractions
MMFF94BondStretchingInteractionList & getBondStretchingInteractions()
CDPL::ForceField::MMFF94InteractionData::getElectrostaticInteractions
const MMFF94ElectrostaticInteractionList & getElectrostaticInteractions() const
CDPL::ForceField::MMFF94InteractionData::getBondStretchingInteractions
const MMFF94BondStretchingInteractionList & getBondStretchingInteractions() const
CDPL::ForceField::MMFF94InteractionData::getAngleBendingInteractions
MMFF94AngleBendingInteractionList & getAngleBendingInteractions()
MMFF94StretchBendInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94StretchBendInteractionList.
MMFF94OutOfPlaneBendingInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionList.
CDPL::ForceField::MMFF94InteractionData::getOutOfPlaneBendingInteractions
const MMFF94OutOfPlaneBendingInteractionList & getOutOfPlaneBendingInteractions() const
MMFF94VanDerWaalsInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteractionList.
CDPL::ForceField::MMFF94InteractionData::getAngleBendingInteractions
const MMFF94AngleBendingInteractionList & getAngleBendingInteractions() const
CDPL::ForceField::MMFF94InteractionData::swap
void swap(MMFF94InteractionData &ia_data)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::ForceField::MMFF94InteractionData::getVanDerWaalsInteractions
MMFF94VanDerWaalsInteractionList & getVanDerWaalsInteractions()
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::getStretchBendInteractions
const MMFF94StretchBendInteractionList & getStretchBendInteractions() const
CDPL::ForceField::MMFF94InteractionData::getOutOfPlaneBendingInteractions
MMFF94OutOfPlaneBendingInteractionList & getOutOfPlaneBendingInteractions()
MMFF94AngleBendingInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94AngleBendingInteractionList.
MMFF94ElectrostaticInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteractionList.
CDPL::ForceField::MMFF94InteractionData::clear
void clear()