Chemical Data Processing Library C++ API - Version 1.1.1
Public Member Functions | List of all members
CDPL::ForceField::MMFF94ElectrostaticInteraction Class Reference

#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)
 
std::size_t getAtom1Index () const
 
std::size_t getAtom2Index () const
 
double getAtom1Charge () const
 
double getAtom2Charge () const
 
double getScalingFactor () const
 
double getDielectricConstant () const
 
double getDistanceExponent () const
 

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

Member Function Documentation

◆ getAtom1Index()

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

◆ getAtom2Index()

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

◆ getAtom1Charge()

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

◆ getAtom2Charge()

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

◆ getScalingFactor()

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

◆ getDielectricConstant()

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

◆ getDistanceExponent()

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

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