CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer Class Reference

Detects and parameterizes the MMFF94 electrostatic interactions of a molecular graph. More...

#include <MMFF94ElectrostaticInteractionParameterizer.hpp>

Public Types
typedef std::shared_ptr< MMFF94ElectrostaticInteractionParameterizer >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated MMFF94ElectrostaticInteractionParameterizer instances. More...

Public Member Functions
	MMFF94ElectrostaticInteractionParameterizer ()
	Constructs an MMFF94ElectrostaticInteractionParameterizer instance with default settings. More...
	MMFF94ElectrostaticInteractionParameterizer (const Chem::MolecularGraph &molgraph, MMFF94ElectrostaticInteractionList &ia_list, bool strict)
	Constructs the parameterizer and processes the molecular graph molgraph. More...
void	setFilterFunction (const InteractionFilterFunction2 &func)
	Sets the filter function used to skip atom pairs during parameterization. More...
void	setAtomChargeFunction (const MMFF94AtomChargeFunction &func)
	Sets the function used to look up the MMFF94 partial charge of an atom. More...
void	setTopologicalDistanceFunction (const TopologicalAtomDistanceFunction &func)
	Sets the function used to determine the topological distance between two atoms (number of bonds along the shortest path). More...
void	setDielectricConstant (double de_const)
	Sets the dielectric constant used by the MMFF94 electrostatic potential. More...
void	setDistanceExponent (double dist_expo)
	Sets the exponent of the MMFF94 distance-dependent electrostatic potential. More...
void	parameterize (const Chem::MolecularGraph &molgraph, MMFF94ElectrostaticInteractionList &ia_list, bool strict)
	Perceives the MMFF94 electrostatic interactions for molgraph and outputs the corresponding parameter data into ia_list. More...

Static Public Attributes
static constexpr double	DEF_DISTANCE_EXPONENT = 1.0
	Default value of the distance exponent in the MMFF94 electrostatic potential (1.0 — Coulomb form). More...
static constexpr double	DEF_DIELECTRIC_CONSTANT = 1.0
	Default value of the dielectric constant (1.0 — gas-phase). More...
static constexpr double	DIELECTRIC_CONSTANT_WATER = 80.0
	Convenience constant: dielectric constant of bulk water at room temperature (80.0). More...

Detailed Description

Detects and parameterizes the MMFF94 electrostatic interactions of a molecular graph.

For every pair of atoms that is at least 1,4-separated (1,4-pairs use a scaling factor of 0.75; 1,5 and farther pairs use 1.0) the parameterizer emits an MMFF94ElectrostaticInteraction instance storing the partial charges, the configured dielectric constant and the configured distance exponent.

See also

[MMFF94]

Member Typedef Documentation

SharedPointer

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

A reference-counted smart pointer [SHPTR] for dynamically allocated MMFF94ElectrostaticInteractionParameterizer instances.

Constructor & Destructor Documentation

MMFF94ElectrostaticInteractionParameterizer() [1/2]

CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::MMFF94ElectrostaticInteractionParameterizer

(

)

Constructs an MMFF94ElectrostaticInteractionParameterizer instance with default settings.

MMFF94ElectrostaticInteractionParameterizer() [2/2]

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

Constructs the parameterizer and processes the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to parameterize the electrostatic interactions.
ia_list	Output list receiving the generated MMFF94ElectrostaticInteraction instances.
strict	If true, missing/ambiguous parameters cause a parameterization failure. Otherwise, in case of parameterization problems, suitable fallback parameters will be used.

Member Function Documentation

setFilterFunction()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setFilterFunction

(

const InteractionFilterFunction2 &

func

)

Sets the filter function used to skip atom pairs during parameterization.

Parameters

func	The new filter function (when it returns false for an atom pair, the pair is skipped).

setAtomChargeFunction()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setAtomChargeFunction

(

const MMFF94AtomChargeFunction &

func

)

Sets the function used to look up the MMFF94 partial charge of an atom.

Parameters

func	The new atom charge lookup function.

setTopologicalDistanceFunction()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setTopologicalDistanceFunction

(

const TopologicalAtomDistanceFunction &

func

)

Sets the function used to determine the topological distance between two atoms (number of bonds along the shortest path).

Parameters

func	The new topological distance function.

setDielectricConstant()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setDielectricConstant

(

double

de_const

)

Sets the dielectric constant used by the MMFF94 electrostatic potential.

Parameters

de_const

The new dielectric constant.

setDistanceExponent()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setDistanceExponent

(

double

dist_expo

)

Sets the exponent of the MMFF94 distance-dependent electrostatic potential.

Parameters

dist_expo

The new distance exponent.

parameterize()

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

Perceives the MMFF94 electrostatic interactions for molgraph and outputs the corresponding parameter data into ia_list.

Parameters

molgraph	The molecular graph for which to parameterize the electrostatic interactions.
ia_list	Output list receiving the generated MMFF94ElectrostaticInteraction instances.
strict	If true, missing/ambiguous parameters cause a parameterization failure. Otherwise, in case of parameterization problems, suitable fallback parameters will be used.

Member Data Documentation

DEF_DISTANCE_EXPONENT

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

staticconstexpr

Default value of the distance exponent in the MMFF94 electrostatic potential (1.0 — Coulomb form).

DEF_DIELECTRIC_CONSTANT

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

staticconstexpr

Default value of the dielectric constant (1.0 — gas-phase).

DIELECTRIC_CONSTANT_WATER

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

staticconstexpr

Convenience constant: dielectric constant of bulk water at room temperature (80.0).

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

• MMFF94ElectrostaticInteractionParameterizer.hpp