CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer Class Reference

#include <MMFF94ElectrostaticInteractionParameterizer.hpp>

Public Types
typedef std::shared_ptr< MMFF94ElectrostaticInteractionParameterizer >	SharedPointer

Public Member Functions
	MMFF94ElectrostaticInteractionParameterizer ()
	MMFF94ElectrostaticInteractionParameterizer (const Chem::MolecularGraph &molgraph, MMFF94ElectrostaticInteractionList &ia_list, bool strict)
void	setFilterFunction (const InteractionFilterFunction2 &func)
void	setAtomChargeFunction (const MMFF94AtomChargeFunction &func)
void	setTopologicalDistanceFunction (const TopologicalAtomDistanceFunction &func)
void	setDielectricConstant (double de_const)
void	setDistanceExponent (double dist_expo)
void	parameterize (const Chem::MolecularGraph &molgraph, MMFF94ElectrostaticInteractionList &ia_list, bool strict)

Static Public Attributes
static constexpr double	DEF_DISTANCE_EXPONENT = 1.0
static constexpr double	DEF_DIELECTRIC_CONSTANT = 1.0
static constexpr double	DIELECTRIC_CONSTANT_WATER = 80.0

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<MMFF94ElectrostaticInteractionParameterizer> CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::SharedPointer

Constructor & Destructor Documentation

MMFF94ElectrostaticInteractionParameterizer() [1/2]

CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::MMFF94ElectrostaticInteractionParameterizer

(

)

MMFF94ElectrostaticInteractionParameterizer() [2/2]

CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::MMFF94ElectrostaticInteractionParameterizer	(	const Chem::MolecularGraph &	molgraph,
		MMFF94ElectrostaticInteractionList &	ia_list,
		bool	strict
	)

Member Function Documentation

setFilterFunction()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setFilterFunction

(

const InteractionFilterFunction2 &

func

)

setAtomChargeFunction()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setAtomChargeFunction

(

const MMFF94AtomChargeFunction &

func

)

setTopologicalDistanceFunction()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setTopologicalDistanceFunction

(

const TopologicalAtomDistanceFunction &

func

)

setDielectricConstant()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setDielectricConstant

(

double

de_const

)

setDistanceExponent()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setDistanceExponent

(

double

dist_expo

)

parameterize()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::parameterize	(	const Chem::MolecularGraph &	molgraph,
		MMFF94ElectrostaticInteractionList &	ia_list,
		bool	strict
	)

Member Data Documentation

DEF_DISTANCE_EXPONENT

constexpr double CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::DEF_DISTANCE_EXPONENT = 1.0

staticconstexpr

DEF_DIELECTRIC_CONSTANT

constexpr double CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::DEF_DIELECTRIC_CONSTANT = 1.0

staticconstexpr

DIELECTRIC_CONSTANT_WATER

constexpr double CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::DIELECTRIC_CONSTANT_WATER = 80.0

staticconstexpr

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

• MMFF94ElectrostaticInteractionParameterizer.hpp