CDPL::ForceField::MMFF94VanDerWaalsInteraction Class Reference

#include <MMFF94VanDerWaalsInteraction.hpp>

Public Types
enum	HDonorAcceptorType {   NONE ,   DONOR ,   ACCEPTOR }

Public Member Functions
	MMFF94VanDerWaalsInteraction (std::size_t atom1_idx, std::size_t atom2_idx, double atom_pol1, double eff_el_num1, double fact_a1, double fact_g1, HDonorAcceptorType don_acc_type1, double atom_pol2, double eff_el_num2, double fact_a2, double fact_g2, HDonorAcceptorType don_acc_type2, double expo, double fact_b, double beta, double fact_darad, double fact_daeps)
std::size_t	getAtom1Index () const
std::size_t	getAtom2Index () const
double	getEIJ () const
double	getRIJ () const
double	getRIJPow7 () const

Member Enumeration Documentation

HDonorAcceptorType

enum CDPL::ForceField::MMFF94VanDerWaalsInteraction::HDonorAcceptorType

Enumerator
NONE
DONOR
ACCEPTOR

Constructor & Destructor Documentation

MMFF94VanDerWaalsInteraction()

CDPL::ForceField::MMFF94VanDerWaalsInteraction::MMFF94VanDerWaalsInteraction ( std::size_t  atom1_idx, std::size_t  atom2_idx, double  atom_pol1, double  eff_el_num1, double  fact_a1, double  fact_g1, HDonorAcceptorType  don_acc_type1, double  atom_pol2, double  eff_el_num2, double  fact_a2, double  fact_g2, HDonorAcceptorType  don_acc_type2, double  expo, double  fact_b, double  beta, double  fact_darad, double  fact_daeps  )

inline

Member Function Documentation

getAtom1Index()

std::size_t CDPL::ForceField::MMFF94VanDerWaalsInteraction::getAtom1Index ( ) const

inline

getAtom2Index()

std::size_t CDPL::ForceField::MMFF94VanDerWaalsInteraction::getAtom2Index ( ) const

inline

getEIJ()

double CDPL::ForceField::MMFF94VanDerWaalsInteraction::getEIJ ( ) const

inline

getRIJ()

double CDPL::ForceField::MMFF94VanDerWaalsInteraction::getRIJ ( ) const

inline

getRIJPow7()

double CDPL::ForceField::MMFF94VanDerWaalsInteraction::getRIJPow7 ( ) const

inline

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

• MMFF94VanDerWaalsInteraction.hpp