A single dictionary entry describing the properties of an (atom type, isotope) pair. More...

#include <AtomDictionary.hpp>

Public Types
typedef Util::Map< std::size_t, double >	IsotopeMassMap
	A map from isotope mass number to its relative isotopic mass. More...

Public Member Functions
	Entry ()
	Constructs an empty entry. More...

	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)
	Constructs an entry with the given properties. More...

unsigned int	getType () const
	Returns the atom type of the entry. More...

std::size_t	getIsotope () const
	Returns the mass number of the isotope of the entry. More...

const std::string &	getSymbol () const
	Returns the element symbol of the entry. More...

const std::string &	getName () const
	Returns the element name of the entry. More...

std::size_t	getMostAbundantIsotope () const
	Returns the mass number of the most abundant isotope of the element. More...

double	getAverageWeight () const
	Returns the standard (average) atomic weight of the element. More...

std::size_t	getIUPACGroup () const
	Returns the IUPAC group number of the element. More...

std::size_t	getPeriod () const
	Returns the period of the element. More...

bool	isMetal () const
	Tells whether the element is a metal. More...

bool	isNonMetal () const
	Tells whether the element is a non-metal. More...

const Util::STArray &	getValenceStates () const
	Returns the valence states of the element. More...

double	getVdWRadius () const
	Returns the Van der Waals radius of the element. More...

double	getCovalentRadius (std::size_t order) const
	Returns the covalent radius of the element for the given bond order. More...

double	getAllredRochowElectronegativity () const
	Returns the Allred-Rochow electronegativity of the element. More...

const IsotopeMassMap &	getIsotopeMasses () const
	Returns the map from isotope mass number to its relative isotopic mass for the element. More...

Detailed Description

A single dictionary entry describing the properties of an (atom type, isotope) pair.

Member Typedef Documentation

◆ IsotopeMassMap

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

A map from isotope mass number to its relative isotopic mass.

Constructor & Destructor Documentation

◆ Entry() [1/2]

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

Constructs an empty 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
	)

Constructs an entry with the given properties.

Parameters

atom_type	The atom type (see namespace Chem::AtomType).
iso	The mass number of the isotope (0 if not specified).
sym	The element symbol.
name	The element name.
most_abdt_iso	The mass number of the most abundant isotope of the element.
avg_weight	The standard (average) atomic weight of the element.
iupac_grp	The IUPAC group number of the element.
period	The period of the element.
metal	`true` if the element is a metal.
non_metal	`true` if the element is a non-metal.
val_states	The valence states of the element.
vdw_rad	The Van der Waals radius of the element.
cov_radii	Array of covalent radii indexed by bond order (single, double, triple).
ar_eneg	The Allred-Rochow electronegativity of the element.
iso_masses	Map from isotope mass number to its relative isotopic mass.

Member Function Documentation

◆ getType()

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

Returns the atom type of the entry.

Returns: The atom type.

◆ getIsotope()

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

Returns the mass number of the isotope of the entry.

Returns: The isotope mass number (0 if not specified).

◆ getSymbol()

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

Returns the element symbol of the entry.

Returns: The element symbol.

◆ getName()

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

Returns the element name of the entry.

Returns: The element name.

◆ getMostAbundantIsotope()

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

Returns the mass number of the most abundant isotope of the element.

Returns: The most abundant isotope mass number.

◆ getAverageWeight()

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

Returns the standard (average) atomic weight of the element.

Returns: The standard atomic weight.

◆ getIUPACGroup()

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

Returns the IUPAC group number of the element.

Returns: The IUPAC group number.

◆ getPeriod()

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

Returns the period of the element.

Returns: The period.

◆ isMetal()

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

Tells whether the element is a metal.

Returns: true if the element is a metal, and false otherwise.

◆ isNonMetal()

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

Tells whether the element is a non-metal.

Returns: true if the element is a non-metal, and false otherwise.

◆ getValenceStates()

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

Returns the valence states of the element.

Returns: An array containing the valence states.

◆ getVdWRadius()

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

Returns the Van der Waals radius of the element.

Returns: The Van der Waals radius.

◆ getCovalentRadius()

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

Returns the covalent radius of the element for the given bond order.

Parameters

order The bond order (1, 2 or 3).

Returns: The covalent radius for the specified bond order.

◆ getAllredRochowElectronegativity()

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

Returns the Allred-Rochow electronegativity of the element.

Returns: The Allred-Rochow electronegativity.

◆ getIsotopeMasses()

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

Returns the map from isotope mass number to its relative isotopic mass for the element.

Returns: The isotope-mass map.

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

AtomDictionary.hpp

Public Types

Public Member Functions