CDPL::ForceField::MMFF94TorsionInteractionParameterizer Class Reference

#include <MMFF94TorsionInteractionParameterizer.hpp>

Public Types
typedef std::shared_ptr< MMFF94TorsionInteractionParameterizer >	SharedPointer

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

typedef std::shared_ptr<MMFF94TorsionInteractionParameterizer> CDPL::ForceField::MMFF94TorsionInteractionParameterizer::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
	)

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

• MMFF94TorsionInteractionParameterizer.hpp