CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::Entry Class Reference

#include <MMFF94PartialBondChargeIncrementTable.hpp>

Public Member Functions
	Entry ()
	Entry (unsigned int atom_type, double part_bond_chg_inc, double form_chg_adj_factor)
unsigned int	getAtomType () const
double	getPartialChargeIncrement () const
double	getFormalChargeAdjustmentFactor () const
	operator bool () const

Constructor & Destructor Documentation

Entry() [1/2]

CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::Entry::Entry

(

)

Entry() [2/2]

CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::Entry::Entry	(	unsigned int	atom_type,
		double	part_bond_chg_inc,
		double	form_chg_adj_factor
	)

Member Function Documentation

getAtomType()

unsigned int CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::Entry::getAtomType

(

)

const

getPartialChargeIncrement()

double CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::Entry::getPartialChargeIncrement

(

)

const

getFormalChargeAdjustmentFactor()

double CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::Entry::getFormalChargeAdjustmentFactor

(

)

const

operator bool()

CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::Entry::operator bool

(

)

const

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

• MMFF94PartialBondChargeIncrementTable.hpp