stores element properties More...

#include <Element.hh>

Public Types
enum	Properties { Mass, CovalentRadius, VDWaalsRadius, NumberOfProperties }
	enum properties for element types More...

Public Member Functions
	Element ()
	construct undefined element More...

	Element (const core::Size ATOMIC_NUMBER, const core::Size PERIOD, const core::Size MAIN_GROUP, const std::string &CHEMICAL_SYMBOL, const std::string &CHEMICAL_NAME, const core::Real MASS, const core::Real COVALENT_RADIUS, const core::Real VDW_RADIUS, const ElectronConfiguration &ELECTRON_CONFIGURATION)
	construct element from all its data More...

ElementOP	Clone () const
	virtual copy constructor More...

core::Size	get_atomic_number () const
	atomic number More...

core::Size	get_period () const

core::Size	get_main_group () const

const std::string &	get_chemical_symbol () const
	GetChemicalSymbol. More...

const std::string &	get_chemical_name () const
	GetChemicalName. More...

core::Real	get_property (const Element::Properties &PROPERTY) const
	element type property as core::Real More...

const ElectronConfiguration &	get_electron_configuration () const
	electron configuration More...

bool	is_conjugatable () const
	tell whether this element type can participate in a conjugated system More...

Real	weight () const
	Return the full name of the Element. More...

bool	is_fake () const
	Return true unless the element actually exists in the periodic table. More...

std::istream &	read (std::istream &ISTREAM)
	read from std::istream More...

std::ostream &	write (std::ostream &OSTREAM) const
	write to std::ostream More...

Static Public Member Functions
static const std::string &	get_property_name (const Properties &PROPERTY)
	element type property as string More...

Private Attributes
core::Size	atomic_number_
	atomic number More...

core::Size	period_
	Period. More...

core::Size	main_group_
	Group # in the main group (1-8) such as transistion metals. More...

std::string	chemical_symbol_
	ChemicalSymbol. More...

std::string	chemical_name_
	ChemicalName. More...

ElectronConfiguration	electron_configuration_
	electron configuration More...

utility::vector0< core::Real >	properties_
	real-valued properties More...

Detailed Description

stores element properties

This is a low level helper class to store element properties

See also: example_chemistry_element_type_data.cpp

Author: meilerj, woetzen, mendenjl

Date: 08/31/2005

Member Enumeration Documentation

enum core::chemical::Element::Properties

enum properties for element types

Enumerator
Mass	Mass.
CovalentRadius	CovalentRadius.
VDWaalsRadius	VdWaalsRadius.
NumberOfProperties	Number of properties.

Constructor & Destructor Documentation

core::chemical::Element::Element ( )

construct undefined element

References get_undefined_real(), and get_undefined_size().

Referenced by Clone().

core::chemical::Element::Element	(	const core::Size	ATOMIC_NUMBER,
		const core::Size	PERIOD,
		const core::Size	MAIN_GROUP,
		const std::string &	CHEMICAL_SYMBOL,
		const std::string &	CHEMICAL_NAME,
		const core::Real	MASS,
		const core::Real	COVALENT_RADIUS,
		const core::Real	VDW_RADIUS,
		const ElectronConfiguration &	ELECTRON_CONFIGURATION
	)

construct element from all its data

Parameters

ATOMIC_NUMBER	- number in the PSE
PERIOD	- in which period is the element
MAIN_GROUP	- in which of the main groups does the element belong (0 for transition metals)
CHEMICAL_SYMBOL	- one or two letters as in international PSE, first letter capital
CHEMICAL_NAME	- full international name (first letter capital)
MASS	- the atomic mass as a weighted avergage of all isotopes
COVALENT_RADIUS	- radius of atom with electrons
VDW_RADIUS	- vdw radius
ELECTRON_CONFIGURATION	- the electron configuration

Member Function Documentation

ElementOP core::chemical::Element::Clone ( ) const

virtual copy constructor

References Element().

core::Size core::chemical::Element::get_atomic_number ( ) const

inline

atomic number

Returns: atomic number

References atomic_number_.

const std::string& core::chemical::Element::get_chemical_name ( ) const

inline

GetChemicalName.

Returns: full chemical name

References chemical_name_.

Referenced by core::chemical::gasteiger::PossibleAtomTypesForAtom::FindPossibleAtomTypesForAtom().

const std::string& core::chemical::Element::get_chemical_symbol ( ) const

inline

GetChemicalSymbol.

Returns: chemical symbol one or two letters as AtomName

References chemical_symbol_.

Referenced by core::chemical::gasteiger::PossibleAtomTypesForAtom::FindPossibleAtomTypesForAtom().

const ElectronConfiguration& core::chemical::Element::get_electron_configuration ( ) const

inline

electron configuration

Returns: the ElectronConfiguration

References electron_configuration_.

core::Size core::chemical::Element::get_main_group ( ) const

inline

Returns: main Group #

References main_group_.

core::Size core::chemical::Element::get_period ( ) const

inline

Returns: Period

References period_.

core::Real core::chemical::Element::get_property ( const Element::Properties & PROPERTY ) const

inline

element type property as core::Real

Parameters

PROPERTY the property desired

Returns: the property as core::Real

References properties_.

const std::string & core::chemical::Element::get_property_name ( const Properties & PROPERTY )

static

element type property as string

Parameters

PROPERTY the property desired

Returns: the property as string

bool core::chemical::Element::is_conjugatable ( ) const

inline

tell whether this element type can participate in a conjugated system

Returns: true if this element can participate in a common conjugated system Specifically tests if the element has 1-4 valence electrons in P orbitals

References electron_configuration_, and core::chemical::ElectronConfiguration::valence_electrons_p().

bool core::chemical::Element::is_fake ( ) const

inline

Return true unless the element actually exists in the periodic table.

References atomic_number_.

std::istream & core::chemical::Element::read ( std::istream & ISTREAM )

read from std::istream

Parameters

ISTREAM input stream