CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer Class Reference

#include <MMFF94BondStretchingInteractionParameterizer.hpp>

Public Types
typedef std::shared_ptr< MMFF94BondStretchingInteractionParameterizer >	SharedPointer

Public Member Functions
	MMFF94BondStretchingInteractionParameterizer ()
	MMFF94BondStretchingInteractionParameterizer (const Chem::MolecularGraph &molgraph, MMFF94BondStretchingInteractionList &ia_list, bool strict)
void	setFilterFunction (const InteractionFilterFunction2 &func)
void	setAtomTypeFunction (const MMFF94NumericAtomTypeFunction &func)
void	setBondTypeIndexFunction (const MMFF94BondTypeIndexFunction &func)
void	setAromaticRingSetFunction (const MMFF94RingSetFunction &func)
void	setBondStretchingParameterTable (const MMFF94BondStretchingParameterTable::SharedPointer &table)
void	setBondStretchingRuleParameterTable (const MMFF94BondStretchingRuleParameterTable::SharedPointer &table)
void	setAtomTypePropertyTable (const MMFF94AtomTypePropertyTable::SharedPointer &table)
void	parameterize (const Chem::MolecularGraph &molgraph, MMFF94BondStretchingInteractionList &ia_list, bool strict)
void	getParameters (const Chem::MolecularGraph &molgraph, const Chem::Bond &bond, unsigned int &bond_type_idx, double &force_const, double &ref_length, bool strict) const

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<MMFF94BondStretchingInteractionParameterizer> CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::SharedPointer

Constructor & Destructor Documentation

MMFF94BondStretchingInteractionParameterizer() [1/2]

CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::MMFF94BondStretchingInteractionParameterizer

(

)

MMFF94BondStretchingInteractionParameterizer() [2/2]

CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::MMFF94BondStretchingInteractionParameterizer	(	const Chem::MolecularGraph &	molgraph,
		MMFF94BondStretchingInteractionList &	ia_list,
		bool	strict
	)

Member Function Documentation

setFilterFunction()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setFilterFunction

(

const InteractionFilterFunction2 &

func

)

setAtomTypeFunction()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setAtomTypeFunction

(

const MMFF94NumericAtomTypeFunction &

func

)

setBondTypeIndexFunction()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setBondTypeIndexFunction

(

const MMFF94BondTypeIndexFunction &

func

)

setAromaticRingSetFunction()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setAromaticRingSetFunction

(

const MMFF94RingSetFunction &

func

)

setBondStretchingParameterTable()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setBondStretchingParameterTable

(

const MMFF94BondStretchingParameterTable::SharedPointer &

table

)

setBondStretchingRuleParameterTable()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setBondStretchingRuleParameterTable

(

const MMFF94BondStretchingRuleParameterTable::SharedPointer &

table

)

setAtomTypePropertyTable()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setAtomTypePropertyTable

(

const MMFF94AtomTypePropertyTable::SharedPointer &

table

)

parameterize()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::parameterize	(	const Chem::MolecularGraph &	molgraph,
		MMFF94BondStretchingInteractionList &	ia_list,
		bool	strict
	)

getParameters()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::getParameters	(	const Chem::MolecularGraph &	molgraph,
		const Chem::Bond &	bond,
		unsigned int &	bond_type_idx,
		double &	force_const,
		double &	ref_length,
		bool	strict
	)		const

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

• MMFF94BondStretchingInteractionParameterizer.hpp