CDPL::ForceField::MMFF94ElectrostaticInteraction Class Reference

Stores parameters for a single MMFF94 electrostatic interaction between two non-bonded atoms. More...

#include <MMFF94ElectrostaticInteraction.hpp>

Public Member Functions
	MMFF94ElectrostaticInteraction (std::size_t atom1_idx, std::size_t atom2_idx, double atom1_chg, double atom2_chg, double scale_fact, double de_const, double dist_expo)
	Constructs the electrostatic interaction parameter set. More...
std::size_t	getAtom1Index () const
	Returns the zero-based index of the first atom. More...
std::size_t	getAtom2Index () const
	Returns the zero-based index of the second atom. More...
double	getAtom1Charge () const
	Returns the partial charge of the first atom. More...
double	getAtom2Charge () const
	Returns the partial charge of the second atom. More...
double	getScalingFactor () const
	Returns the scaling factor applied to the energy contribution. More...
double	getDielectricConstant () const
	Returns the dielectric constant used by this interaction. More...
double	getDistanceExponent () const
	Returns the distance exponent of the electrostatic potential. More...

Detailed Description

Stores parameters for a single MMFF94 electrostatic interaction between two non-bonded atoms.

Constructor & Destructor Documentation

MMFF94ElectrostaticInteraction()

CDPL::ForceField::MMFF94ElectrostaticInteraction::MMFF94ElectrostaticInteraction ( std::size_t  atom1_idx, std::size_t  atom2_idx, double  atom1_chg, double  atom2_chg, double  scale_fact, double  de_const, double  dist_expo  )

inline

Constructs the electrostatic interaction parameter set.

Parameters

atom1_idx	The zero-based index of the first atom.
atom2_idx	The zero-based index of the second atom.
atom1_chg	The partial charge \( q_i \) of the first atom.
atom2_chg	The partial charge \( q_j \) of the second atom.
scale_fact	The scaling factor f applied to the energy contribution (0.75 for 1-4 pairs).
de_const	The dielectric constant \( \varepsilon \).
dist_expo	The distance exponent n.

Member Function Documentation

getAtom1Index()

std::size_t CDPL::ForceField::MMFF94ElectrostaticInteraction::getAtom1Index ( ) const

inline

Returns the zero-based index of the first atom.

Returns

The first atom index.

getAtom2Index()

std::size_t CDPL::ForceField::MMFF94ElectrostaticInteraction::getAtom2Index ( ) const

inline

Returns the zero-based index of the second atom.

Returns

The second atom index.

getAtom1Charge()

double CDPL::ForceField::MMFF94ElectrostaticInteraction::getAtom1Charge ( ) const

inline

Returns the partial charge of the first atom.

Returns

The charge \( q_i \).

getAtom2Charge()

double CDPL::ForceField::MMFF94ElectrostaticInteraction::getAtom2Charge ( ) const

inline

Returns the partial charge of the second atom.

Returns

The charge \( q_j \).

getScalingFactor()

double CDPL::ForceField::MMFF94ElectrostaticInteraction::getScalingFactor ( ) const

inline

Returns the scaling factor applied to the energy contribution.

Returns

The scaling factor f.

getDielectricConstant()

double CDPL::ForceField::MMFF94ElectrostaticInteraction::getDielectricConstant ( ) const

inline

Returns the dielectric constant used by this interaction.

Returns

The dielectric constant \( \varepsilon \).

getDistanceExponent()

double CDPL::ForceField::MMFF94ElectrostaticInteraction::getDistanceExponent ( ) const

inline

Returns the distance exponent of the electrostatic potential.

Returns

The distance exponent n.

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

• MMFF94ElectrostaticInteraction.hpp