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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94VANDERWAALSINTERACTIONPARAMETERIZER_HPP
30 #define CDPL_FORCEFIELD_MMFF94VANDERWAALSINTERACTIONPARAMETERIZER_HPP
58 typedef std::shared_ptr<MMFF94VanDerWaalsInteractionParameterizer>
SharedPointer;
85 #endif // CDPL_FORCEFIELD_MMFF94VANDERWAALSINTERACTIONPARAMETERIZER_HPP
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
void setTopologicalDistanceFunction(const TopologicalAtomDistanceFunction &func)
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsParameterTable.
void setVanDerWaalsParameterTable(const MMFF94VanDerWaalsParameterTable::SharedPointer &table)
Type definition of generic wrapper classes for storing user-defined interaction filtering functions.
Definition: MMFF94VanDerWaalsInteractionParameterizer.hpp:55
MolecularGraph.
Definition: MolecularGraph.hpp:52
std::shared_ptr< MMFF94VanDerWaalsInteractionParameterizer > SharedPointer
Definition: MMFF94VanDerWaalsInteractionParameterizer.hpp:58
void setAtomTypeFunction(const MMFF94NumericAtomTypeFunction &func)
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
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteractionList.
MMFF94VanDerWaalsInteractionParameterizer()
Type definition of generic wrapper class for storing an user-defined topological atom-pair distance f...
The namespace of the Chemical Data Processing Library.
void parameterize(const Chem::MolecularGraph &molgraph, MMFF94VanDerWaalsInteractionList &ia_list, bool strict)
MMFF94VanDerWaalsInteractionParameterizer(const Chem::MolecularGraph &molgraph, MMFF94VanDerWaalsInteractionList &ia_list, bool strict)
std::shared_ptr< MMFF94VanDerWaalsParameterTable > SharedPointer
Definition: MMFF94VanDerWaalsParameterTable.hpp:60
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
void setFilterFunction(const InteractionFilterFunction2 &func)
Type definition of generic wrapper classes for storing user-defined functions for the retrieval of MM...
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
std::function< bool(const Chem::Atom &, const Chem::Atom &)> InteractionFilterFunction2
Definition: InteractionFilterFunctions.hpp:48