#include <AtomDictionary.hpp>

Public Types
typedef Util::Map< std::size_t, double >	IsotopeMassMap

Public Member Functions
	Entry ()

	Entry (unsigned int atom_type, std::size_t iso, const std::string &sym, const std::string &name, std::size_t most_abdt_iso, double avg_weight, std::size_t iupac_grp, std::size_t period, bool metal, bool non_metal, const Util::STArray &val_states, double vdw_rad, const double cov_radii[3], double ar_eneg, const IsotopeMassMap &iso_masses)

unsigned int	getType () const

std::size_t	getIsotope () const

const std::string &	getSymbol () const

const std::string &	getName () const

std::size_t	getMostAbundantIsotope () const

double	getAverageWeight () const

std::size_t	getIUPACGroup () const

std::size_t	getPeriod () const

bool	isMetal () const

bool	isNonMetal () const

const Util::STArray &	getValenceStates () const

double	getVdWRadius () const

double	getCovalentRadius (std::size_t order) const

double	getAllredRochowElectronegativity () const

const IsotopeMassMap &	getIsotopeMasses () const

Member Typedef Documentation

◆ IsotopeMassMap

typedef Util::Map<std::size_t, double> CDPL::Chem::AtomDictionary::Entry::IsotopeMassMap

Constructor & Destructor Documentation

◆ Entry() [1/2]

CDPL::Chem::AtomDictionary::Entry::Entry ( )

◆ Entry() [2/2]

CDPL::Chem::AtomDictionary::Entry::Entry	(	unsigned int	atom_type,
		std::size_t	iso,
		const std::string &	sym,
		const std::string &	name,
		std::size_t	most_abdt_iso,
		double	avg_weight,
		std::size_t	iupac_grp,
		std::size_t	period,
		bool	metal,
		bool	non_metal,
		const Util::STArray &	val_states,
		double	vdw_rad,
		const double	cov_radii[3],
		double	ar_eneg,
		const IsotopeMassMap &	iso_masses
	)

Member Function Documentation

◆ getType()

unsigned int CDPL::Chem::AtomDictionary::Entry::getType ( ) const

◆ getIsotope()

std::size_t CDPL::Chem::AtomDictionary::Entry::getIsotope ( ) const

◆ getSymbol()

const std::string& CDPL::Chem::AtomDictionary::Entry::getSymbol ( ) const

◆ getName()

const std::string& CDPL::Chem::AtomDictionary::Entry::getName ( ) const

◆ getMostAbundantIsotope()

std::size_t CDPL::Chem::AtomDictionary::Entry::getMostAbundantIsotope ( ) const

◆ getAverageWeight()

double CDPL::Chem::AtomDictionary::Entry::getAverageWeight ( ) const

◆ getIUPACGroup()

std::size_t CDPL::Chem::AtomDictionary::Entry::getIUPACGroup ( ) const

◆ getPeriod()

std::size_t CDPL::Chem::AtomDictionary::Entry::getPeriod ( ) const

◆ isMetal()

bool CDPL::Chem::AtomDictionary::Entry::isMetal ( ) const

◆ isNonMetal()

bool CDPL::Chem::AtomDictionary::Entry::isNonMetal ( ) const

◆ getValenceStates()

const Util::STArray& CDPL::Chem::AtomDictionary::Entry::getValenceStates ( ) const

◆ getVdWRadius()

double CDPL::Chem::AtomDictionary::Entry::getVdWRadius ( ) const

◆ getCovalentRadius()

double CDPL::Chem::AtomDictionary::Entry::getCovalentRadius ( std::size_t order ) const

◆ getAllredRochowElectronegativity()

double CDPL::Chem::AtomDictionary::Entry::getAllredRochowElectronegativity ( ) const

◆ getIsotopeMasses()

const IsotopeMassMap& CDPL::Chem::AtomDictionary::Entry::getIsotopeMasses ( ) const

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

AtomDictionary.hpp

Public Types

Public Member Functions