CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry Class Reference

#include <MMFF94AromaticAtomTypeDefinitionTable.hpp>

Public Member Functions
	Entry (const std::string &old_type, const std::string &aro_type, unsigned int atomic_no, std::size_t ring_size, std::size_t het_atom_dist, bool im_cation, bool n5_anion)
const std::string &	getOldAtomType () const
const std::string &	getAromAtomType () const
unsigned int	getAtomicNumber () const
std::size_t	getRingSize () const
std::size_t	getHeteroAtomDistance () const
bool	isImidazoliumCation () const
bool	isN5RingAnion () const

Constructor & Destructor Documentation

Entry()

CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry::Entry	(	const std::string &	old_type,
		const std::string &	aro_type,
		unsigned int	atomic_no,
		std::size_t	ring_size,
		std::size_t	het_atom_dist,
		bool	im_cation,
		bool	n5_anion
	)

Member Function Documentation

getOldAtomType()

const std::string& CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry::getOldAtomType

(

)

const

getAromAtomType()

const std::string& CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry::getAromAtomType

(

)

const

getAtomicNumber()

unsigned int CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry::getAtomicNumber

(

)

const

getRingSize()

std::size_t CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry::getRingSize

(

)

const

getHeteroAtomDistance()

std::size_t CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry::getHeteroAtomDistance

(

)

const

isImidazoliumCation()

bool CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry::isImidazoliumCation

(

)

const

isN5RingAnion()

bool CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::Entry::isN5RingAnion

(

)

const

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

• MMFF94AromaticAtomTypeDefinitionTable.hpp