CDPL::ForceField::MMFF94BondChargeIncrementTable::Entry Class Reference

#include <MMFF94BondChargeIncrementTable.hpp>

Public Member Functions
	Entry ()
	Entry (unsigned int bond_type_idx, unsigned int atom1_type, unsigned int atom2_type, double bond_chg_inc)
unsigned int	getBondTypeIndex () const
unsigned int	getAtom1Type () const
unsigned int	getAtom2Type () const
double	getChargeIncrement () const
	operator bool () const

Constructor & Destructor Documentation

Entry() [1/2]

CDPL::ForceField::MMFF94BondChargeIncrementTable::Entry::Entry

(

)

Entry() [2/2]

CDPL::ForceField::MMFF94BondChargeIncrementTable::Entry::Entry	(	unsigned int	bond_type_idx,
		unsigned int	atom1_type,
		unsigned int	atom2_type,
		double	bond_chg_inc
	)

Member Function Documentation

getBondTypeIndex()

unsigned int CDPL::ForceField::MMFF94BondChargeIncrementTable::Entry::getBondTypeIndex

(

)

const

getAtom1Type()

unsigned int CDPL::ForceField::MMFF94BondChargeIncrementTable::Entry::getAtom1Type

(

)

const

getAtom2Type()

unsigned int CDPL::ForceField::MMFF94BondChargeIncrementTable::Entry::getAtom2Type

(

)

const

getChargeIncrement()

double CDPL::ForceField::MMFF94BondChargeIncrementTable::Entry::getChargeIncrement

(

)

const

operator bool()

CDPL::ForceField::MMFF94BondChargeIncrementTable::Entry::operator bool

(

)

const

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

• MMFF94BondChargeIncrementTable.hpp