CDPL::ForceField::MMFF94StretchBendInteractionParameterizer Class Reference

#include <MMFF94StretchBendInteractionParameterizer.hpp>

Public Types
typedef std::shared_ptr< MMFF94StretchBendInteractionParameterizer >	SharedPointer

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

typedef std::shared_ptr<MMFF94StretchBendInteractionParameterizer> CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::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
	)

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

• MMFF94StretchBendInteractionParameterizer.hpp