Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
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

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

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