Chemical Data Processing Library C++ API - Version 1.1.1
ForceField/MolecularGraphFunctions.hpp
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1 /*
2  * MolecularGraphFunctions.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_MOLECULARGRAPHFUNCTIONS_HPP
30 #define CDPL_FORCEFIELD_MOLECULARGRAPHFUNCTIONS_HPP
31 
34 
35 
36 namespace CDPL
37 {
38 
39  namespace ForceField
40  {
41 
43 
45 
47 
49 
51 
53 
54 
55  CDPL_FORCEFIELD_API void assignMMFF94AtomTypes(Chem::MolecularGraph& molgraph, bool strict, bool overwrite);
56 
57  CDPL_FORCEFIELD_API void assignMMFF94BondTypeIndices(Chem::MolecularGraph& molgraph, bool strict, bool overwrite);
58 
59  CDPL_FORCEFIELD_API void calcMMFF94AtomCharges(Chem::MolecularGraph& molgraph, bool strict, bool overwrite);
60 
61 
63  } // namespace ForceField
64 } // namespace CDPL
65 
66 #endif // CDPL_FORCEFIELD_MOLECULARGRAPHFUNCTIONS_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
CDPL::ForceField::calcMMFF94AtomCharges
CDPL_FORCEFIELD_API void calcMMFF94AtomCharges(Chem::MolecularGraph &molgraph, bool strict, bool overwrite)
CDPL::ForceField::assignUFFAtomTypes
CDPL_FORCEFIELD_API void assignUFFAtomTypes(Chem::MolecularGraph &molgraph, bool overwrite)
CDPL::ForceField::assignMMFF94AtomTypes
CDPL_FORCEFIELD_API void assignMMFF94AtomTypes(Chem::MolecularGraph &molgraph, bool strict, bool overwrite)
CDPL::ForceField::hasMMFF94AromaticRings
CDPL_FORCEFIELD_API bool hasMMFF94AromaticRings(const Chem::MolecularGraph &molgraph)
CDPL::ForceField::clearMMFF94AromaticRings
CDPL_FORCEFIELD_API void clearMMFF94AromaticRings(Chem::MolecularGraph &molgraph)
CDPL::Chem::FragmentList::SharedPointer
std::shared_ptr< FragmentList > SharedPointer
Definition: FragmentList.hpp:52
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::ForceField::setMMFF94AromaticRings
CDPL_FORCEFIELD_API void setMMFF94AromaticRings(Chem::MolecularGraph &molgraph, const Chem::FragmentList::SharedPointer &rings)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::ForceField::perceiveMMFF94AromaticRings
CDPL_FORCEFIELD_API Chem::FragmentList::SharedPointer perceiveMMFF94AromaticRings(const Chem::MolecularGraph &molgraph)
CDPL_FORCEFIELD_API
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::ForceField::assignMMFF94BondTypeIndices
CDPL_FORCEFIELD_API void assignMMFF94BondTypeIndices(Chem::MolecularGraph &molgraph, bool strict, bool overwrite)
FragmentList.hpp
Definition of the class CDPL::Chem::FragmentList.
CDPL::ForceField::getMMFF94AromaticRings
CDPL_FORCEFIELD_API const Chem::FragmentList::SharedPointer & getMMFF94AromaticRings(const Chem::MolecularGraph &molgraph)