CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry Class Reference

#include <MMFF94AtomTypePropertyTable.hpp>

Public Member Functions
	Entry ()
	Entry (unsigned int atom_type, unsigned int atomic_no, std::size_t num_nbrs, std::size_t valence, bool has_pi_lp, unsigned int mltb_desig, bool is_arom, bool lin_bnd_ang, bool has_mb_or_sb)
unsigned int	getAtomType () const
unsigned int	getAtomicNumber () const
std::size_t	getNumNeighbors () const
std::size_t	getValence () const
bool	hasPiLonePair () const
unsigned int	getMultiBondDesignator () const
bool	isAromaticAtomType () const
bool	formsLinearBondAngle () const
bool	formsMultiOrSingleBonds () const
	operator bool () const

Constructor & Destructor Documentation

Entry() [1/2]

CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::Entry

(

)

Entry() [2/2]

CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::Entry	(	unsigned int	atom_type,
		unsigned int	atomic_no,
		std::size_t	num_nbrs,
		std::size_t	valence,
		bool	has_pi_lp,
		unsigned int	mltb_desig,
		bool	is_arom,
		bool	lin_bnd_ang,
		bool	has_mb_or_sb
	)

Member Function Documentation

getAtomType()

unsigned int CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::getAtomType

(

)

const

getAtomicNumber()

unsigned int CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::getAtomicNumber

(

)

const

getNumNeighbors()

std::size_t CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::getNumNeighbors

(

)

const

getValence()

std::size_t CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::getValence

(

)

const

hasPiLonePair()

bool CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::hasPiLonePair

(

)

const

getMultiBondDesignator()

unsigned int CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::getMultiBondDesignator

(

)

const

isAromaticAtomType()

bool CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::isAromaticAtomType

(

)

const

formsLinearBondAngle()

bool CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::formsLinearBondAngle

(

)

const

formsMultiOrSingleBonds()

bool CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::formsMultiOrSingleBonds

(

)

const

operator bool()

CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::operator bool

(

)

const

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

• MMFF94AtomTypePropertyTable.hpp