Chemical Data Processing Library C++ API - Version 1.1.1
MMFF94BondStretchingInteractionParameterizer.hpp
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1 /*
2  * MMFF94BondStretchingInteractionParameterizer.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_MMFF94BONDSTRETCHINGINTERACTIONPARAMETERIZER_HPP
30 #define CDPL_FORCEFIELD_MMFF94BONDSTRETCHINGINTERACTIONPARAMETERIZER_HPP
31 
32 #include <memory>
33 
41 
42 
43 namespace CDPL
44 {
45 
46  namespace Chem
47  {
48 
49  class MolecularGraph;
50  class Bond;
51  } // namespace Chem
52 
53  namespace ForceField
54  {
55 
57  {
58 
59  public:
60  typedef std::shared_ptr<MMFF94BondStretchingInteractionParameterizer> SharedPointer;
61 
63 
66  bool strict);
67 
69 
71 
73 
75 
77 
79 
81 
82  void parameterize(const Chem::MolecularGraph& molgraph, MMFF94BondStretchingInteractionList& ia_list, bool strict);
83 
84  void getParameters(const Chem::MolecularGraph& molgraph, const Chem::Bond& bond,
85  unsigned int& bond_type_idx, double& force_const, double& ref_length, bool strict) const;
86 
87  private:
89 
90  void getParameters(const Chem::MolecularGraph& molgraph, const Chem::Bond& bond,
91  unsigned int bond_type_idx, unsigned int atom1_type, unsigned int atom2_type,
92  double& force_const, double& ref_length) const;
93 
94  double calcReferenceBondLength(const Chem::MolecularGraph& molgraph, const Chem::Bond& bond,
95  const AtomTypePropEntry& type1_prop_entry,
96  const AtomTypePropEntry& type2_prop_entry) const;
97 
98  InteractionFilterFunction2 filterFunc;
99  MMFF94NumericAtomTypeFunction atomTypeFunc;
100  MMFF94BondTypeIndexFunction bondTypeIdxFunc;
101  MMFF94RingSetFunction aromRingSetFunc;
105  };
106  } // namespace ForceField
107 } // namespace CDPL
108 
109 #endif // CDPL_FORCEFIELD_MMFF94BONDSTRETCHINGINTERACTIONPARAMETERIZER_HPP
CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer
Definition: MMFF94BondStretchingInteractionParameterizer.hpp:57
CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::SharedPointer
std::shared_ptr< MMFF94BondStretchingInteractionParameterizer > SharedPointer
Definition: MMFF94BondStretchingInteractionParameterizer.hpp:60
CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setBondTypeIndexFunction
void setBondTypeIndexFunction(const MMFF94BondTypeIndexFunction &func)
APIPrefix.hpp
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setBondStretchingParameterTable
void setBondStretchingParameterTable(const MMFF94BondStretchingParameterTable::SharedPointer &table)
MMFF94BondStretchingInteractionList.hpp
Definition of the class CDPL::ForceField::MMFF94BondStretchingInteractionList.
CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setAtomTypePropertyTable
void setAtomTypePropertyTable(const MMFF94AtomTypePropertyTable::SharedPointer &table)
MMFF94BondStretchingRuleParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94BondStretchingRuleParameterTable.
CDPL::Chem::Bond
Bond.
Definition: Bond.hpp:50
CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::MMFF94BondStretchingInteractionParameterizer
MMFF94BondStretchingInteractionParameterizer(const Chem::MolecularGraph &molgraph, MMFF94BondStretchingInteractionList &ia_list, bool strict)
CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setBondStretchingRuleParameterTable
void setBondStretchingRuleParameterTable(const MMFF94BondStretchingRuleParameterTable::SharedPointer &table)
CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setAromaticRingSetFunction
void setAromaticRingSetFunction(const MMFF94RingSetFunction &func)
InteractionFilterFunctions.hpp
Type definition of generic wrapper classes for storing user-defined interaction filtering functions.
CDPL::Util::Array< MMFF94BondStretchingInteraction >
CDPL::ForceField::MMFF94BondStretchingParameterTable::SharedPointer
std::shared_ptr< MMFF94BondStretchingParameterTable > SharedPointer
Definition: MMFF94BondStretchingParameterTable.hpp:60
CDPL::ForceField::MMFF94AtomTypePropertyTable::SharedPointer
std::shared_ptr< MMFF94AtomTypePropertyTable > SharedPointer
Definition: MMFF94AtomTypePropertyTable.hpp:59
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::ForceField::MMFF94BondTypeIndexFunction
std::function< unsigned int(const Chem::Bond &)> MMFF94BondTypeIndexFunction
A generic wrapper class used to store a user-defined MMFF94 bond type index function.
Definition: MMFF94PropertyFunctions.hpp:71
MMFF94BondStretchingParameterTable.hpp
Definition of the class CDPL::ForceField::MMFF94BondStretchingParameterTable.
CDPL::ForceField::MMFF94BondStretchingRuleParameterTable::SharedPointer
std::shared_ptr< MMFF94BondStretchingRuleParameterTable > SharedPointer
Definition: MMFF94BondStretchingRuleParameterTable.hpp:60
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
CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setAtomTypeFunction
void setAtomTypeFunction(const MMFF94NumericAtomTypeFunction &func)
CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setFilterFunction
void setFilterFunction(const InteractionFilterFunction2 &func)
CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::MMFF94BondStretchingInteractionParameterizer
MMFF94BondStretchingInteractionParameterizer()
CDPL
The namespace of the Chemical Data Processing Library.
MMFF94AtomTypePropertyTable.hpp
Definition of the class CDPL::ForceField::MMFF94AtomTypePropertyTable.
CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::getParameters
void getParameters(const Chem::MolecularGraph &molgraph, const Chem::Bond &bond, unsigned int &bond_type_idx, double &force_const, double &ref_length, bool strict) const
CDPL_FORCEFIELD_API
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::ForceField::MMFF94RingSetFunction
std::function< const Chem::FragmentList::SharedPointer &(const Chem::MolecularGraph &)> MMFF94RingSetFunction
A generic wrapper class used to store a user-defined MMFF94 ring set function.
Definition: MMFF94PropertyFunctions.hpp:76
CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry
Definition: MMFF94AtomTypePropertyTable.hpp:62
MMFF94PropertyFunctions.hpp
Type definition of generic wrapper classes for storing user-defined functions for the retrieval of MM...
CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::parameterize
void parameterize(const Chem::MolecularGraph &molgraph, MMFF94BondStretchingInteractionList &ia_list, bool strict)
CDPL::ForceField::InteractionFilterFunction2
std::function< bool(const Chem::Atom &, const Chem::Atom &)> InteractionFilterFunction2
Definition: InteractionFilterFunctions.hpp:48