Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::ForceField::MMFF94TorsionInteractionParameterizer Class Reference

#include <MMFF94TorsionInteractionParameterizer.hpp>

Public Types

typedef std::shared_ptr< MMFF94TorsionInteractionParameterizerSharedPointer
 

Public Member Functions

 MMFF94TorsionInteractionParameterizer ()
 
 MMFF94TorsionInteractionParameterizer (const Chem::MolecularGraph &molgraph, MMFF94TorsionInteractionList &ia_list, bool strict)
 
void setFilterFunction (const InteractionFilterFunction4 &func)
 
void setAtomTypeFunction (const MMFF94NumericAtomTypeFunction &func)
 
void setBondTypeIndexFunction (const MMFF94BondTypeIndexFunction &func)
 
void setAromaticRingSetFunction (const MMFF94RingSetFunction &func)
 
void setTorsionParameterTable (const MMFF94TorsionParameterTable::SharedPointer &table)
 
void setAtomTypePropertyTable (const MMFF94AtomTypePropertyTable::SharedPointer &table)
 
void setParameterAtomTypeMap (const MMFF94PrimaryToParameterAtomTypeMap::SharedPointer &map)
 
void parameterize (const Chem::MolecularGraph &molgraph, MMFF94TorsionInteractionList &ia_list, bool strict)
 

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ MMFF94TorsionInteractionParameterizer() [1/2]

CDPL::ForceField::MMFF94TorsionInteractionParameterizer::MMFF94TorsionInteractionParameterizer ( )

◆ MMFF94TorsionInteractionParameterizer() [2/2]

CDPL::ForceField::MMFF94TorsionInteractionParameterizer::MMFF94TorsionInteractionParameterizer ( const Chem::MolecularGraph molgraph,
MMFF94TorsionInteractionList ia_list,
bool  strict 
)

Member Function Documentation

◆ setFilterFunction()

void CDPL::ForceField::MMFF94TorsionInteractionParameterizer::setFilterFunction ( const InteractionFilterFunction4 func)

◆ setAtomTypeFunction()

void CDPL::ForceField::MMFF94TorsionInteractionParameterizer::setAtomTypeFunction ( const MMFF94NumericAtomTypeFunction func)

◆ setBondTypeIndexFunction()

void CDPL::ForceField::MMFF94TorsionInteractionParameterizer::setBondTypeIndexFunction ( const MMFF94BondTypeIndexFunction func)

◆ setAromaticRingSetFunction()

void CDPL::ForceField::MMFF94TorsionInteractionParameterizer::setAromaticRingSetFunction ( const MMFF94RingSetFunction func)

◆ setTorsionParameterTable()

void CDPL::ForceField::MMFF94TorsionInteractionParameterizer::setTorsionParameterTable ( const MMFF94TorsionParameterTable::SharedPointer table)

◆ setAtomTypePropertyTable()

void CDPL::ForceField::MMFF94TorsionInteractionParameterizer::setAtomTypePropertyTable ( const MMFF94AtomTypePropertyTable::SharedPointer table)

◆ setParameterAtomTypeMap()

void CDPL::ForceField::MMFF94TorsionInteractionParameterizer::setParameterAtomTypeMap ( const MMFF94PrimaryToParameterAtomTypeMap::SharedPointer map)

◆ parameterize()

void CDPL::ForceField::MMFF94TorsionInteractionParameterizer::parameterize ( const Chem::MolecularGraph molgraph,
MMFF94TorsionInteractionList ia_list,
bool  strict 
)

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