Chemical Data Processing Library C++ API - Version 1.1.1
ForceField/BondFunctions.hpp
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1 /*
2  * BondFunctions.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_BONDFUNCTIONS_HPP
30 #define CDPL_FORCEFIELD_BONDFUNCTIONS_HPP
31 
33 
34 
35 namespace CDPL
36 {
37 
38  namespace Chem
39  {
40 
41  class Bond;
42  }
43 
44  namespace ForceField
45  {
46 
48 
49  CDPL_FORCEFIELD_API void setMMFF94TypeIndex(Chem::Bond& bond, unsigned int type_idx);
50 
52 
54  } // namespace ForceField
55 } // namespace CDPL
56 
57 #endif // CDPL_FORCEFIELD_BONDFUNCTIONS_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
CDPL::Chem::Bond
Bond.
Definition: Bond.hpp:50
CDPL::ForceField::getMMFF94TypeIndex
CDPL_FORCEFIELD_API unsigned int getMMFF94TypeIndex(const Chem::Bond &bond)
CDPL::ForceField::setMMFF94TypeIndex
CDPL_FORCEFIELD_API void setMMFF94TypeIndex(Chem::Bond &bond, unsigned int type_idx)
CDPL::ForceField::clearMMFF94TypeIndex
CDPL_FORCEFIELD_API void clearMMFF94TypeIndex(Chem::Bond &bond)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL_FORCEFIELD_API
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::ForceField::hasMMFF94TypeIndex
CDPL_FORCEFIELD_API bool hasMMFF94TypeIndex(const Chem::Bond &bond)