Chemical Data Processing Library C++ API - Version 1.1.1
MMFF94ElectrostaticInteractionParameterizer.hpp
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1 /*
2  * MMFF94ElectrostaticInteractionParameterizer.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_MMFF94ELECTROSTATICINTERACTIONPARAMETERIZER_HPP
30 #define CDPL_FORCEFIELD_MMFF94ELECTROSTATICINTERACTIONPARAMETERIZER_HPP
31 
32 #include <memory>
33 
39 
40 
41 namespace CDPL
42 {
43 
44  namespace Chem
45  {
46 
47  class MolecularGraph;
48  }
49 
50  namespace ForceField
51  {
52 
54  {
55 
56  public:
57  static constexpr double DEF_DISTANCE_EXPONENT = 1.0;
58  static constexpr double DEF_DIELECTRIC_CONSTANT = 1.0;
59  static constexpr double DIELECTRIC_CONSTANT_WATER = 80.0;
60 
61  typedef std::shared_ptr<MMFF94ElectrostaticInteractionParameterizer> SharedPointer;
62 
64 
67  bool strict);
68 
70 
72 
74 
75  void setDielectricConstant(double de_const);
76 
77  void setDistanceExponent(double dist_expo);
78 
79  void parameterize(const Chem::MolecularGraph& molgraph, MMFF94ElectrostaticInteractionList& ia_list, bool strict);
80 
81  private:
82  InteractionFilterFunction2 filterFunc;
83  MMFF94AtomChargeFunction chargeFunc;
85  double deConst;
86  double distExpo;
87  };
88  } // namespace ForceField
89 } // namespace CDPL
90 
91 #endif // CDPL_FORCEFIELD_MMFF94ELECTROSTATICINTERACTIONPARAMETERIZER_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::parameterize
void parameterize(const Chem::MolecularGraph &molgraph, MMFF94ElectrostaticInteractionList &ia_list, bool strict)
CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setDistanceExponent
void setDistanceExponent(double dist_expo)
CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setFilterFunction
void setFilterFunction(const InteractionFilterFunction2 &func)
CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setTopologicalDistanceFunction
void setTopologicalDistanceFunction(const TopologicalAtomDistanceFunction &func)
InteractionFilterFunctions.hpp
Type definition of generic wrapper classes for storing user-defined interaction filtering functions.
CDPL::Util::Array< MMFF94ElectrostaticInteraction >
CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::MMFF94ElectrostaticInteractionParameterizer
MMFF94ElectrostaticInteractionParameterizer()
CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::MMFF94ElectrostaticInteractionParameterizer
MMFF94ElectrostaticInteractionParameterizer(const Chem::MolecularGraph &molgraph, MMFF94ElectrostaticInteractionList &ia_list, bool strict)
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setAtomChargeFunction
void setAtomChargeFunction(const MMFF94AtomChargeFunction &func)
CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setDielectricConstant
void setDielectricConstant(double de_const)
CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::SharedPointer
std::shared_ptr< MMFF94ElectrostaticInteractionParameterizer > SharedPointer
Definition: MMFF94ElectrostaticInteractionParameterizer.hpp:61
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::MMFF94AtomChargeFunction
std::function< double(const Chem::Atom &)> MMFF94AtomChargeFunction
A generic wrapper class used to store a user-defined MMFF94 partial atom charge function.
Definition: MMFF94PropertyFunctions.hpp:66
CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer
Definition: MMFF94ElectrostaticInteractionParameterizer.hpp:54
CDPL_FORCEFIELD_API
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
MMFF94ElectrostaticInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteractionList.
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