Chemical Data Processing Library C++ API - Version 1.1.1
Public Member Functions | List of all members
CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry Class Reference

#include <MMFF94VanDerWaalsParameterTable.hpp>

Public Member Functions

 Entry ()
 
 Entry (unsigned int atom_type, double atom_pol, double eff_el_num, double fact_a, double fact_g, HDonorAcceptorType don_acc_type)
 
unsigned int getAtomType () const
 
double getAtomicPolarizability () const
 Returns the atomic polarizability parameter. More...
 
double getEffectiveElectronNumber () const
 Returns the Slater-Kirkwood effective number of valence electrons parameter. More...
 
double getFactorA () const
 Returns the scaling factor A parameter. More...
 
double getFactorG () const
 Returns the scaling factor G parameter. More...
 
HDonorAcceptorType getHDonorAcceptorType () const
 
 operator bool () const
 

Constructor & Destructor Documentation

◆ Entry() [1/2]

CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::Entry ( )

◆ Entry() [2/2]

CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::Entry ( unsigned int  atom_type,
double  atom_pol,
double  eff_el_num,
double  fact_a,
double  fact_g,
HDonorAcceptorType  don_acc_type 
)

Member Function Documentation

◆ getAtomType()

unsigned int CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::getAtomType ( ) const

◆ getAtomicPolarizability()

double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::getAtomicPolarizability ( ) const

Returns the atomic polarizability parameter.

Returns
The atomic polarizability.

◆ getEffectiveElectronNumber()

double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::getEffectiveElectronNumber ( ) const

Returns the Slater-Kirkwood effective number of valence electrons parameter.

Returns
The Slater-Kirkwood effective number of valence electrons.

◆ getFactorA()

double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::getFactorA ( ) const

Returns the scaling factor A parameter.

Returns
The scaling factor A.

◆ getFactorG()

double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::getFactorG ( ) const

Returns the scaling factor G parameter.

Returns
The scaling factor G

◆ getHDonorAcceptorType()

HDonorAcceptorType CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::getHDonorAcceptorType ( ) const

Returns the H-donor/-acceptor property associated with the numeric MMFF94 atom type.

Returns
The H-donor/-acceptor property specifier.

◆ operator bool()

CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::operator bool ( ) const

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