|
Chemical Data Processing Library C++ API - Version 1.1.1
|
Go to the documentation of this file.
29 #ifndef CDPL_FORCEFIELD_MMFF94ELECTROSTATICINTERACTIONPARAMETERIZER_HPP
30 #define CDPL_FORCEFIELD_MMFF94ELECTROSTATICINTERACTIONPARAMETERIZER_HPP
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;
61 typedef std::shared_ptr<MMFF94ElectrostaticInteractionParameterizer>
SharedPointer;
91 #endif // CDPL_FORCEFIELD_MMFF94ELECTROSTATICINTERACTIONPARAMETERIZER_HPP
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
void parameterize(const Chem::MolecularGraph &molgraph, MMFF94ElectrostaticInteractionList &ia_list, bool strict)
void setDistanceExponent(double dist_expo)
void setFilterFunction(const InteractionFilterFunction2 &func)
void setTopologicalDistanceFunction(const TopologicalAtomDistanceFunction &func)
Type definition of generic wrapper classes for storing user-defined interaction filtering functions.
MMFF94ElectrostaticInteractionParameterizer()
MMFF94ElectrostaticInteractionParameterizer(const Chem::MolecularGraph &molgraph, MMFF94ElectrostaticInteractionList &ia_list, bool strict)
MolecularGraph.
Definition: MolecularGraph.hpp:52
void setAtomChargeFunction(const MMFF94AtomChargeFunction &func)
void setDielectricConstant(double de_const)
std::shared_ptr< MMFF94ElectrostaticInteractionParameterizer > SharedPointer
Definition: MMFF94ElectrostaticInteractionParameterizer.hpp:61
Type definition of generic wrapper class for storing an user-defined topological atom-pair distance f...
The namespace of the Chemical Data Processing Library.
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
Definition: MMFF94ElectrostaticInteractionParameterizer.hpp:54
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Definition of the class CDPL::ForceField::MMFF94ElectrostaticInteractionList.
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