describes the electron configuration of atoms More...

#include <ElectronConfiguration.hh>

Public Types
enum	PrincipalQuantumNumber { e_1, e_2, e_3, e_4, e_5, e_6, e_7, MaxPrincipleQuantumNumber }

enum	AngularMomentumQuantumNumber { e_S, e_P, e_D, e_F, MaxAngularMomentumQuantumNumber }

Public Member Functions
	ElectronConfiguration ()
	default constructor More...

	ElectronConfiguration (const core::Size VALENCE_ELECTRONS_SP, const core::Size VALENCE_ELECTRONS_SPD, const core::Size NUMBER_ELECTRONS_1S, const core::Size NUMBER_ELECTRONS_1P, const core::Size NUMBER_ELECTRONS_1D, const core::Size NUMBER_ELECTRONS_1F, const core::Size NUMBER_ELECTRONS_2S, const core::Size NUMBER_ELECTRONS_2P, const core::Size NUMBER_ELECTRONS_2D, const core::Size NUMBER_ELECTRONS_2F, const core::Size NUMBER_ELECTRONS_3S, const core::Size NUMBER_ELECTRONS_3P, const core::Size NUMBER_ELECTRONS_3D, const core::Size NUMBER_ELECTRONS_3F, const core::Size NUMBER_ELECTRONS_4S, const core::Size NUMBER_ELECTRONS_4P, const core::Size NUMBER_ELECTRONS_4D, const core::Size NUMBER_ELECTRONS_4F, const core::Size NUMBER_ELECTRONS_5S, const core::Size NUMBER_ELECTRONS_5P, const core::Size NUMBER_ELECTRONS_5D, const core::Size NUMBER_ELECTRONS_5F, const core::Size NUMBER_ELECTRONS_6S, const core::Size NUMBER_ELECTRONS_6P, const core::Size NUMBER_ELECTRONS_6D, const core::Size NUMBER_ELECTRONS_6F, const core::Size NUMBER_ELECTRONS_7S, const core::Size NUMBER_ELECTRONS_7P, const core::Size NUMBER_ELECTRONS_7D, const core::Size NUMBER_ELECTRONS_7F)
	construct from actual number of electrons More...

core::Size	valence_electrons_s () const
	return number ValenceElectrons in the sigma valence orbitals More...

core::Size	unpaired_valence_electrons_sp () const
	return the number of valence electrons in SP orbitals More...

core::Size	valence_electrons_p () const

core::Size	valence_electrons_sp () const

core::Size	max_valence_electrons_sp () const

core::Size	valence_electrons_spd () const

core::Size	operator() (const PrincipalQuantumNumber PRINCIPAL_QUANTUM_NUMBER, const AngularMomentumQuantumNumber ANGULAR_MOMENTUM_QUANTUM_NUMBER) const
	number of electrons in that orbital More...

core::Size	operator() (const AngularMomentumQuantumNumber ANGULAR_MOMENTUM_QUANTUM_NUMBER) const
	number of electrons in the valence orbital 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 std::vector < std::string > const &	PrincipalQuantumNumber_strings ()

static std::vector < std::string > const &	AngularMomentumQuantumNumber_strings ()

static const std::string &	get_descriptor (const PrincipalQuantumNumber &NUM)
	PrincipalQuantumNumber as string. More...

static PrincipalQuantumNumber	get_principal_quantum_number (std::string const &STR)
	PrincipalQuantumNumber from string. More...

static const std::string &	get_descriptor (const AngularMomentumQuantumNumber &NUM)
	AngularMomentumQuantumNumber as string. More...

static AngularMomentumQuantumNumber	get_angular_momentum_quantum_number (std::string const &STR)
	AngularMomentumQuantumNumber as string. More...

Static Private Member Functions
static std::vector < std::vector< core::Size > > const &	s_MaxElectronsInOrbital ()
	maximum electron for each orbital More...

Private Attributes
core::Size	valence_electrons_sp_
	number S and P valence electrons (main group 1,...,8) More...

core::Size	valence_electrons_spd_
	number S, P, and D valence electrons (group 1,...,18) More...

core::Size	electrons_ [MaxPrincipleQuantumNumber][4]
	ElectronConfiguration. More...

core::Size	valence_quantum_number_
	last quantum number with a non-zero number of electrons More...

Detailed Description

describes the electron configuration of atoms

Describes the electron configuration of an atom on quantum chemistry level.

See also: example_chemistry_electron_configuration.cpp

Author: woetzen, karakam

Date: 10/28/2007

Member Enumeration Documentation

enum core::chemical::ElectronConfiguration::AngularMomentumQuantumNumber

Enumerator
e_S
e_P
e_D
e_F
MaxAngularMomentumQuantumNumber

enum core::chemical::ElectronConfiguration::PrincipalQuantumNumber

Enumerator
e_1
e_2
e_3
e_4
e_5
e_6
e_7
MaxPrincipleQuantumNumber

Constructor & Destructor Documentation

core::chemical::ElectronConfiguration::ElectronConfiguration ( )

default constructor

References electrons_, MaxAngularMomentumQuantumNumber, and MaxPrincipleQuantumNumber.

core::chemical::ElectronConfiguration::ElectronConfiguration	(	const core::Size	VALENCE_ELECTRONS_SP,
		const core::Size	VALENCE_ELECTRONS_SPD,
		const core::Size	NUMBER_ELECTRONS_1S,
		const core::Size	NUMBER_ELECTRONS_1P,
		const core::Size	NUMBER_ELECTRONS_1D,
		const core::Size	NUMBER_ELECTRONS_1F,
		const core::Size	NUMBER_ELECTRONS_2S,
		const core::Size	NUMBER_ELECTRONS_2P,
		const core::Size	NUMBER_ELECTRONS_2D,
		const core::Size	NUMBER_ELECTRONS_2F,
		const core::Size	NUMBER_ELECTRONS_3S,
		const core::Size	NUMBER_ELECTRONS_3P,
		const core::Size	NUMBER_ELECTRONS_3D,
		const core::Size	NUMBER_ELECTRONS_3F,
		const core::Size	NUMBER_ELECTRONS_4S,
		const core::Size	NUMBER_ELECTRONS_4P,
		const core::Size	NUMBER_ELECTRONS_4D,
		const core::Size	NUMBER_ELECTRONS_4F,
		const core::Size	NUMBER_ELECTRONS_5S,
		const core::Size	NUMBER_ELECTRONS_5P,
		const core::Size	NUMBER_ELECTRONS_5D,
		const core::Size	NUMBER_ELECTRONS_5F,
		const core::Size	NUMBER_ELECTRONS_6S,
		const core::Size	NUMBER_ELECTRONS_6P,
		const core::Size	NUMBER_ELECTRONS_6D,
		const core::Size	NUMBER_ELECTRONS_6F,
		const core::Size	NUMBER_ELECTRONS_7S,
		const core::Size	NUMBER_ELECTRONS_7P,
		const core::Size	NUMBER_ELECTRONS_7D,
		const core::Size	NUMBER_ELECTRONS_7F
	)

construct from actual number of electrons

Member Function Documentation

std::vector< std::string > const & core::chemical::ElectronConfiguration::AngularMomentumQuantumNumber_strings ( )

static

Referenced by get_angular_momentum_quantum_number(), and get_descriptor().

ElectronConfiguration::AngularMomentumQuantumNumber core::chemical::ElectronConfiguration::get_angular_momentum_quantum_number ( std::string const & STR )

static

AngularMomentumQuantumNumber as string.

Returns: NUM the AngularMomentumQuantumNumber desired

Parameters

the	AngularMomentumQuantumNumber as string

References AngularMomentumQuantumNumber_strings(), and MaxAngularMomentumQuantumNumber.

const std::string & core::chemical::ElectronConfiguration::get_descriptor ( const PrincipalQuantumNumber & NUM )

static

PrincipalQuantumNumber as string.

Parameters

NUM	the PrincipalQuantumNumber desired

Returns: the PrincipalQuantumNumber as string

References PrincipalQuantumNumber_strings().

const std::string & core::chemical::ElectronConfiguration::get_descriptor ( const AngularMomentumQuantumNumber & NUM )

static

AngularMomentumQuantumNumber as string.

Parameters

NUM	the AngularMomentumQuantumNumber desired

Returns: the AngularMomentumQuantumNumber as string

References AngularMomentumQuantumNumber_strings().

ElectronConfiguration::PrincipalQuantumNumber core::chemical::ElectronConfiguration::get_principal_quantum_number ( std::string const & STR )

static

PrincipalQuantumNumber from string.

Returns: NUM the PrincipalQuantumNumber desired

Parameters

the	PrincipalQuantumNumber as string

References MaxPrincipleQuantumNumber, and PrincipalQuantumNumber_strings().

core::Size core::chemical::ElectronConfiguration::max_valence_electrons_sp ( ) const

Returns: the maximum number of electrons in SP orbitals for the noble gas in this period

References e_P, e_S, s_MaxElectronsInOrbital(), and valence_quantum_number_.

Referenced by unpaired_valence_electrons_sp().

core::Size core::chemical::ElectronConfiguration::operator()	(	const PrincipalQuantumNumber	PRINCIPAL_QUANTUM_NUMBER,
		const AngularMomentumQuantumNumber	ANGULAR_MOMENTUM_QUANTUM_NUMBER
	)		const

inline

number of electrons in that orbital

Parameters

PRINCIPAL_QUANTUM_NUMBER	1, 2, 3, 4, 5, 6. or 7
ANGULAR_MOMENTUM_QUANTUM_NUMBER	S, P, D, or F

Returns: number of electrons in that particular orbital indicated by PRINCIPAL_QUANTUM_NUMBER and ANGULAR_MOMENTUM_QUANTUM_NUMBER

References electrons_.

core::Size core::chemical::ElectronConfiguration::operator() ( const AngularMomentumQuantumNumber ANGULAR_MOMENTUM_QUANTUM_NUMBER ) const

inline

number of electrons in the valence orbital

Parameters

ANGULAR_MOMENTUM_QUANTUM_NUMBER S, P, D, or F

Returns: number of electrons in the valence orbital indicated by ANGULAR_MOMENTUM_QUANTUM_NUMBER

References electrons_, and valence_quantum_number_.

std::vector< std::string > const & core::chemical::ElectronConfiguration::PrincipalQuantumNumber_strings ( )

static

Referenced by get_descriptor(), and get_principal_quantum_number().

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

read from std::istream

Parameters

ISTREAM input stream

Returns: istream which was read from

References electrons_, MaxAngularMomentumQuantumNumber, MaxPrincipleQuantumNumber, core::chemical::gasteiger::safe_read(), valence_electrons_sp_, valence_electrons_spd_, and valence_quantum_number_.

Referenced by core::chemical::operator>>().

std::vector< std::vector< Size > > const & core::chemical::ElectronConfiguration::s_MaxElectronsInOrbital ( )

staticprivate

maximum electron for each orbital

Referenced by max_valence_electrons_sp().

core::Size core::chemical::ElectronConfiguration::unpaired_valence_electrons_sp ( ) const

inline

return the number of valence electrons in SP orbitals

References max_valence_electrons_sp(), protocols::mean_field::min(), and valence_electrons_sp_.

core::Size core::chemical::ElectronConfiguration::valence_electrons_p ( ) const

inline

Returns: number ValenceElectrons in the pi valence orbitals

References e_P, electrons_, and valence_quantum_number_.

Referenced by core::chemical::Element::is_conjugatable().

core::Size core::chemical::ElectronConfiguration::valence_electrons_s ( ) const

inline

return number ValenceElectrons in the sigma valence orbitals

References e_S, electrons_, and valence_quantum_number_.

core::Size core::chemical::ElectronConfiguration::valence_electrons_sp ( ) const

Returns: number valence_electrons_sp

References valence_electrons_sp_.

core::Size core::chemical::ElectronConfiguration::valence_electrons_spd ( ) const

Returns: number valence_electrons_spd; number valence_electrons_sp

References valence_electrons_spd_.

std::ostream & core::chemical::ElectronConfiguration::write ( std::ostream & OSTREAM ) const

write to std::ostream

Parameters

OSTREAM	output stream
INDENT	number of indentations

Returns: ostream which was written to

Parameters

OSTREAM output stream

Returns: ostream which was written to

References electrons_, MaxAngularMomentumQuantumNumber, MaxPrincipleQuantumNumber, core::chemical::gasteiger::safe_write(), valence_electrons_sp_, valence_electrons_spd_, and valence_quantum_number_.

Referenced by core::chemical::operator<<().

Member Data Documentation

core::Size core::chemical::ElectronConfiguration::electrons_[MaxPrincipleQuantumNumber][4]

private

ElectronConfiguration.

Referenced by ElectronConfiguration(), operator()(), read(), valence_electrons_p(), valence_electrons_s(), and write().

core::Size core::chemical::ElectronConfiguration::valence_electrons_sp_

private

number S and P valence electrons (main group 1,...,8)

Referenced by read(), unpaired_valence_electrons_sp(), valence_electrons_sp(), and write().

core::Size core::chemical::ElectronConfiguration::valence_electrons_spd_

private

number S, P, and D valence electrons (group 1,...,18)

Referenced by read(), valence_electrons_spd(), and write().

core::Size core::chemical::ElectronConfiguration::valence_quantum_number_

private

last quantum number with a non-zero number of electrons

Referenced by max_valence_electrons_sp(), operator()(), read(), valence_electrons_p(), valence_electrons_s(), and write().

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

src/core/chemical/ElectronConfiguration.hh
src/core/chemical/ElectronConfiguration.cc

Public Types

Public Member Functions

Static Public Member Functions

Static Private Member Functions

Private Attributes

Detailed Description

Member Enumeration Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation