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

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

• MMFF94VanDerWaalsParameterTable.hpp