Chemical Data Processing Library C++ API - Version 1.1.1
MMFF94VanDerWaalsInteractionParameterizer.hpp
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1 /*
2  * MMFF94VanDerWaalsInteractionParameterizer.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_MMFF94VANDERWAALSINTERACTIONPARAMETERIZER_HPP
30 #define CDPL_FORCEFIELD_MMFF94VANDERWAALSINTERACTIONPARAMETERIZER_HPP
31 
32 #include <memory>
33 
40 
41 
42 namespace CDPL
43 {
44 
45  namespace Chem
46  {
47 
48  class MolecularGraph;
49  }
50 
51  namespace ForceField
52  {
53 
55  {
56 
57  public:
58  typedef std::shared_ptr<MMFF94VanDerWaalsInteractionParameterizer> SharedPointer;
59 
61 
64  bool strict);
65 
67 
69 
71 
73 
74  void parameterize(const Chem::MolecularGraph& molgraph, MMFF94VanDerWaalsInteractionList& ia_list, bool strict);
75 
76  private:
77  InteractionFilterFunction2 filterFunc;
81  };
82  } // namespace ForceField
83 } // namespace CDPL
84 
85 #endif // CDPL_FORCEFIELD_MMFF94VANDERWAALSINTERACTIONPARAMETERIZER_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::setTopologicalDistanceFunction
void setTopologicalDistanceFunction(const TopologicalAtomDistanceFunction &func)
MMFF94VanDerWaalsParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsParameterTable.
CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::setVanDerWaalsParameterTable
void setVanDerWaalsParameterTable(const MMFF94VanDerWaalsParameterTable::SharedPointer &table)
InteractionFilterFunctions.hpp
Type definition of generic wrapper classes for storing user-defined interaction filtering functions.
CDPL::Util::Array< MMFF94VanDerWaalsInteraction >
CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer
Definition: MMFF94VanDerWaalsInteractionParameterizer.hpp:55
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::SharedPointer
std::shared_ptr< MMFF94VanDerWaalsInteractionParameterizer > SharedPointer
Definition: MMFF94VanDerWaalsInteractionParameterizer.hpp:58
CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::setAtomTypeFunction
void setAtomTypeFunction(const MMFF94NumericAtomTypeFunction &func)
CDPL::ForceField::MMFF94NumericAtomTypeFunction
std::function< unsigned int(const Chem::Atom &)> MMFF94NumericAtomTypeFunction
A generic wrapper class used to store a user-defined numeric MMFF94 atom type function.
Definition: MMFF94PropertyFunctions.hpp:56
MMFF94VanDerWaalsInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteractionList.
CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::MMFF94VanDerWaalsInteractionParameterizer
MMFF94VanDerWaalsInteractionParameterizer()
TopologicalAtomDistanceFunction.hpp
Type definition of generic wrapper class for storing an user-defined topological atom-pair distance f...
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::parameterize
void parameterize(const Chem::MolecularGraph &molgraph, MMFF94VanDerWaalsInteractionList &ia_list, bool strict)
CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::MMFF94VanDerWaalsInteractionParameterizer
MMFF94VanDerWaalsInteractionParameterizer(const Chem::MolecularGraph &molgraph, MMFF94VanDerWaalsInteractionList &ia_list, bool strict)
CDPL::ForceField::MMFF94VanDerWaalsParameterTable::SharedPointer
std::shared_ptr< MMFF94VanDerWaalsParameterTable > SharedPointer
Definition: MMFF94VanDerWaalsParameterTable.hpp:60
CDPL_FORCEFIELD_API
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::setFilterFunction
void setFilterFunction(const InteractionFilterFunction2 &func)
MMFF94PropertyFunctions.hpp
Type definition of generic wrapper classes for storing user-defined functions for the retrieval of MM...
CDPL::ForceField::TopologicalAtomDistanceFunction
std::function< std::size_t(const Chem::Atom &, const Chem::Atom &, const Chem::MolecularGraph &)> TopologicalAtomDistanceFunction
A generic wrapper class used to store a user-defined topological atom-pair distance function.
Definition: TopologicalAtomDistanceFunction.hpp:53
CDPL::ForceField::InteractionFilterFunction2
std::function< bool(const Chem::Atom &, const Chem::Atom &)> InteractionFilterFunction2
Definition: InteractionFilterFunctions.hpp:48