Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::ForceField::MMFF94StretchBendInteractionParameterizer Class Reference

#include <MMFF94StretchBendInteractionParameterizer.hpp>

Public Types

typedef std::shared_ptr< MMFF94StretchBendInteractionParameterizerSharedPointer
 

Public Member Functions

 MMFF94StretchBendInteractionParameterizer ()
 
 MMFF94StretchBendInteractionParameterizer (const Chem::MolecularGraph &molgraph, const MMFF94BondStretchingInteractionList &bs_ia_list, const MMFF94AngleBendingInteractionList &ab_ia_list, MMFF94StretchBendInteractionList &ia_list, bool strict)
 
void setFilterFunction (const InteractionFilterFunction3 &func)
 
void setAtomTypeFunction (const MMFF94NumericAtomTypeFunction &func)
 
void setStretchBendParameterTable (const MMFF94StretchBendParameterTable::SharedPointer &table)
 
void setDefaultStretchBendParameterTable (const MMFF94DefaultStretchBendParameterTable::SharedPointer &table)
 
void setAtomTypePropertyTable (const MMFF94AtomTypePropertyTable::SharedPointer &table)
 
void parameterize (const Chem::MolecularGraph &molgraph, const MMFF94BondStretchingInteractionList &bs_ia_list, const MMFF94AngleBendingInteractionList &ab_ia_list, MMFF94StretchBendInteractionList &ia_list, bool strict)
 

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ MMFF94StretchBendInteractionParameterizer() [1/2]

CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::MMFF94StretchBendInteractionParameterizer ( )

◆ MMFF94StretchBendInteractionParameterizer() [2/2]

CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::MMFF94StretchBendInteractionParameterizer ( const Chem::MolecularGraph molgraph,
const MMFF94BondStretchingInteractionList bs_ia_list,
const MMFF94AngleBendingInteractionList ab_ia_list,
MMFF94StretchBendInteractionList ia_list,
bool  strict 
)

Member Function Documentation

◆ setFilterFunction()

void CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::setFilterFunction ( const InteractionFilterFunction3 func)

◆ setAtomTypeFunction()

void CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::setAtomTypeFunction ( const MMFF94NumericAtomTypeFunction func)

◆ setStretchBendParameterTable()

void CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::setStretchBendParameterTable ( const MMFF94StretchBendParameterTable::SharedPointer table)

◆ setDefaultStretchBendParameterTable()

void CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::setDefaultStretchBendParameterTable ( const MMFF94DefaultStretchBendParameterTable::SharedPointer table)

◆ setAtomTypePropertyTable()

void CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::setAtomTypePropertyTable ( const MMFF94AtomTypePropertyTable::SharedPointer table)

◆ parameterize()

void CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::parameterize ( const Chem::MolecularGraph molgraph,
const MMFF94BondStretchingInteractionList bs_ia_list,
const MMFF94AngleBendingInteractionList ab_ia_list,
MMFF94StretchBendInteractionList ia_list,
bool  strict 
)

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