Chemical Data Processing Library C++ API - Version 1.1.1
ForceField/AtomFunctions.hpp
Go to the documentation of this file.
1 /*
2  * AtomFunctions.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_ATOMFUNCTIONS_HPP
30 #define CDPL_FORCEFIELD_ATOMFUNCTIONS_HPP
31 
32 #include <string>
33 
35 
36 
37 namespace CDPL
38 {
39 
40  namespace Chem
41  {
42 
43  class Atom;
44  class MolecularGraph;
45  } // namespace Chem
46 
47  namespace ForceField
48  {
49 
50  CDPL_FORCEFIELD_API const std::string& getMMFF94SymbolicType(const Chem::Atom& atom);
51 
52  CDPL_FORCEFIELD_API void setMMFF94SymbolicType(Chem::Atom& atom, const std::string& type);
53 
55 
57 
58 
60 
61  CDPL_FORCEFIELD_API void setMMFF94NumericType(Chem::Atom& atom, unsigned int type);
62 
64 
66 
67 
69 
70  CDPL_FORCEFIELD_API void setMMFF94Charge(Chem::Atom& atom, double charge);
71 
73 
75 
77 
78 
79  CDPL_FORCEFIELD_API unsigned int getUFFType(const Chem::Atom& atom);
80 
81  CDPL_FORCEFIELD_API void setUFFType(Chem::Atom& atom, unsigned int type);
82 
84 
86 
87  CDPL_FORCEFIELD_API unsigned int perceiveUFFType(const Chem::Atom& atom, const Chem::MolecularGraph& molgraph);
88  } // namespace ForceField
89 } // namespace CDPL
90 
91 #endif // CDPL_FORCEFIELD_ATOMFUNCTIONS_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
CDPL::ForceField::getMMFF94NumericType
CDPL_FORCEFIELD_API unsigned int getMMFF94NumericType(const Chem::Atom &atom)
CDPL::ForceField::getMMFF94SymbolicType
CDPL_FORCEFIELD_API const std::string & getMMFF94SymbolicType(const Chem::Atom &atom)
CDPL::ForceField::hasMMFF94SymbolicType
CDPL_FORCEFIELD_API bool hasMMFF94SymbolicType(const Chem::Atom &atom)
CDPL::ForceField::clearMMFF94NumericType
CDPL_FORCEFIELD_API void clearMMFF94NumericType(Chem::Atom &atom)
CDPL::ForceField::getUFFType
CDPL_FORCEFIELD_API unsigned int getUFFType(const Chem::Atom &atom)
CDPL::Chem::Atom
Atom.
Definition: Atom.hpp:52
CDPL::ForceField::hasUFFType
CDPL_FORCEFIELD_API bool hasUFFType(const Chem::Atom &atom)
CDPL::ForceField::clearMMFF94Charge
CDPL_FORCEFIELD_API void clearMMFF94Charge(Chem::Atom &atom)
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::ForceField::clearUFFType
CDPL_FORCEFIELD_API void clearUFFType(Chem::Atom &atom)
CDPL::ForceField::setMMFF94SymbolicType
CDPL_FORCEFIELD_API void setMMFF94SymbolicType(Chem::Atom &atom, const std::string &type)
CDPL::ForceField::clearMMFF94SymbolicType
CDPL_FORCEFIELD_API void clearMMFF94SymbolicType(Chem::Atom &atom)
CDPL::ForceField::hasMMFF94NumericType
CDPL_FORCEFIELD_API bool hasMMFF94NumericType(const Chem::Atom &atom)
CDPL::ForceField::perceiveUFFType
CDPL_FORCEFIELD_API unsigned int perceiveUFFType(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::ForceField::setMMFF94Charge
CDPL_FORCEFIELD_API void setMMFF94Charge(Chem::Atom &atom, double charge)
CDPL::ForceField::setUFFType
CDPL_FORCEFIELD_API void setUFFType(Chem::Atom &atom, unsigned int type)
CDPL_FORCEFIELD_API
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::ForceField::hasMMFF94Charge
CDPL_FORCEFIELD_API bool hasMMFF94Charge(const Chem::Atom &atom)
CDPL::ForceField::setMMFF94NumericType
CDPL_FORCEFIELD_API void setMMFF94NumericType(Chem::Atom &atom, unsigned int type)
CDPL::ForceField::getMMFF94Charge
CDPL_FORCEFIELD_API double getMMFF94Charge(const Chem::Atom &atom)