Chemical Data Processing Library C++ API - Version 1.1.1
MMFF94OutOfPlaneBendingInteractionParameterizer.hpp
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1 /*
2  * MMFF94OutOfPlaneBendingInteractionParameterizer.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_MMFF94OUTOFPLANEBENDINGINTERACTIONPARAMETERIZER_HPP
30 #define CDPL_FORCEFIELD_MMFF94OUTOFPLANEBENDINGINTERACTIONPARAMETERIZER_HPP
31 
32 #include <vector>
33 #include <memory>
34 
42 
43 
44 namespace CDPL
45 {
46 
47  namespace Chem
48  {
49 
50  class MolecularGraph;
51  class Atom;
52  } // namespace Chem
53 
54  namespace ForceField
55  {
56 
58  {
59 
60  public:
61  typedef std::shared_ptr<MMFF94OutOfPlaneBendingInteractionParameterizer> SharedPointer;
62 
64 
67  bool strict);
68 
70 
72 
74 
76 
78 
79  void parameterize(const Chem::MolecularGraph& molgraph, MMFF94OutOfPlaneBendingInteractionList& ia_list, bool strict);
80 
81  private:
82  typedef std::vector<const Chem::Atom*> AtomList;
83 
84  double getForceConstant(const Chem::MolecularGraph& molgraph, unsigned int ctr_atom_type,
85  std::size_t ctr_atom_idx, const AtomList& nbr_atoms, bool strict) const;
86 
87  double getForceConstant(const Chem::MolecularGraph& molgraph, unsigned int ctr_atom_type,
88  std::size_t ctr_atom_idx, unsigned int nbr_atom_types[3], const AtomList& nbr_atoms) const;
89 
90  InteractionFilterFunction4 filterFunc;
91  MMFF94NumericAtomTypeFunction atomTypeFunc;
95  AtomList nbrAtoms;
96  };
97  } // namespace ForceField
98 } // namespace CDPL
99 
100 #endif // CDPL_FORCEFIELD_MMFF94OUTOFPLANEBENDINGINTERACTIONPARAMETERIZER_HPP
CDPL::ForceField::MMFF94PrimaryToParameterAtomTypeMap::SharedPointer
std::shared_ptr< MMFF94PrimaryToParameterAtomTypeMap > SharedPointer
Definition: MMFF94PrimaryToParameterAtomTypeMap.hpp:59
APIPrefix.hpp
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionParameterizer::setAtomTypePropertyTable
void setAtomTypePropertyTable(const MMFF94AtomTypePropertyTable::SharedPointer &table)
CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionParameterizer::setAtomTypeFunction
void setAtomTypeFunction(const MMFF94NumericAtomTypeFunction &func)
CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionParameterizer::setParameterAtomTypeMap
void setParameterAtomTypeMap(const MMFF94PrimaryToParameterAtomTypeMap::SharedPointer &map)
CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionParameterizer
Definition: MMFF94OutOfPlaneBendingInteractionParameterizer.hpp:58
InteractionFilterFunctions.hpp
Type definition of generic wrapper classes for storing user-defined interaction filtering functions.
CDPL::Util::Array< MMFF94OutOfPlaneBendingInteraction >
MMFF94OutOfPlaneBendingParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingParameterTable.
CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionParameterizer::MMFF94OutOfPlaneBendingInteractionParameterizer
MMFF94OutOfPlaneBendingInteractionParameterizer()
CDPL::ForceField::MMFF94AtomTypePropertyTable::SharedPointer
std::shared_ptr< MMFF94AtomTypePropertyTable > SharedPointer
Definition: MMFF94AtomTypePropertyTable.hpp:59
CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionParameterizer::MMFF94OutOfPlaneBendingInteractionParameterizer
MMFF94OutOfPlaneBendingInteractionParameterizer(const Chem::MolecularGraph &molgraph, MMFF94OutOfPlaneBendingInteractionList &ia_list, bool strict)
CDPL::ForceField::InteractionFilterFunction4
std::function< bool(const Chem::Atom &, const Chem::Atom &, const Chem::Atom &, const Chem::Atom &)> InteractionFilterFunction4
Definition: InteractionFilterFunctions.hpp:52
CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionParameterizer::parameterize
void parameterize(const Chem::MolecularGraph &molgraph, MMFF94OutOfPlaneBendingInteractionList &ia_list, bool strict)
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
MMFF94PrimaryToParameterAtomTypeMap.hpp
Definition of the class CDPL::ForceField::MMFF94PrimaryToParameterAtomTypeMap.
CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionParameterizer::setOutOfPlaneBendingParameterTable
void setOutOfPlaneBendingParameterTable(const MMFF94OutOfPlaneBendingParameterTable::SharedPointer &table)
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
MMFF94OutOfPlaneBendingInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionList.
CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionParameterizer::SharedPointer
std::shared_ptr< MMFF94OutOfPlaneBendingInteractionParameterizer > SharedPointer
Definition: MMFF94OutOfPlaneBendingInteractionParameterizer.hpp:61
CDPL
The namespace of the Chemical Data Processing Library.
MMFF94AtomTypePropertyTable.hpp
Definition of the class CDPL::ForceField::MMFF94AtomTypePropertyTable.
CDPL_FORCEFIELD_API
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::ForceField::MMFF94OutOfPlaneBendingInteractionParameterizer::setFilterFunction
void setFilterFunction(const InteractionFilterFunction4 &func)
CDPL::ForceField::MMFF94OutOfPlaneBendingParameterTable::SharedPointer
std::shared_ptr< MMFF94OutOfPlaneBendingParameterTable > SharedPointer
Definition: MMFF94OutOfPlaneBendingParameterTable.hpp:60
MMFF94PropertyFunctions.hpp
Type definition of generic wrapper classes for storing user-defined functions for the retrieval of MM...