Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer Class Reference

#include <MMFF94VanDerWaalsInteractionParameterizer.hpp>

Public Types

typedef std::shared_ptr< MMFF94VanDerWaalsInteractionParameterizerSharedPointer
 

Public Member Functions

 MMFF94VanDerWaalsInteractionParameterizer ()
 
 MMFF94VanDerWaalsInteractionParameterizer (const Chem::MolecularGraph &molgraph, MMFF94VanDerWaalsInteractionList &ia_list, bool strict)
 
void setFilterFunction (const InteractionFilterFunction2 &func)
 
void setAtomTypeFunction (const MMFF94NumericAtomTypeFunction &func)
 
void setTopologicalDistanceFunction (const TopologicalAtomDistanceFunction &func)
 
void setVanDerWaalsParameterTable (const MMFF94VanDerWaalsParameterTable::SharedPointer &table)
 
void parameterize (const Chem::MolecularGraph &molgraph, MMFF94VanDerWaalsInteractionList &ia_list, bool strict)
 

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ MMFF94VanDerWaalsInteractionParameterizer() [1/2]

CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::MMFF94VanDerWaalsInteractionParameterizer ( )

◆ MMFF94VanDerWaalsInteractionParameterizer() [2/2]

CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::MMFF94VanDerWaalsInteractionParameterizer ( const Chem::MolecularGraph molgraph,
MMFF94VanDerWaalsInteractionList ia_list,
bool  strict 
)

Member Function Documentation

◆ setFilterFunction()

void CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::setFilterFunction ( const InteractionFilterFunction2 func)

◆ setAtomTypeFunction()

void CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::setAtomTypeFunction ( const MMFF94NumericAtomTypeFunction func)

◆ setTopologicalDistanceFunction()

void CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::setTopologicalDistanceFunction ( const TopologicalAtomDistanceFunction func)

◆ setVanDerWaalsParameterTable()

void CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::setVanDerWaalsParameterTable ( const MMFF94VanDerWaalsParameterTable::SharedPointer table)

◆ parameterize()

void CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::parameterize ( const Chem::MolecularGraph molgraph,
MMFF94VanDerWaalsInteractionList ia_list,
bool  strict 
)

The documentation for this class was generated from the following file: