CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer Class Reference

#include <MMFF94VanDerWaalsInteractionParameterizer.hpp>

Public Types
typedef std::shared_ptr< MMFF94VanDerWaalsInteractionParameterizer >	SharedPointer

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

typedef std::shared_ptr<MMFF94VanDerWaalsInteractionParameterizer> CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::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
	)

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

• MMFF94VanDerWaalsInteractionParameterizer.hpp