occ::core::Element Class Reference

Utility class representing and holding data for a chemical element. More...

#include <element.h>

Public Member Functions
	Element ()=delete
	Element (const std::string &string, bool exact_match=false)
	Construct an Element instance from its chemical symbol or name.
	Element (int num)
	Construct an Element instance from its atomic number.
const std::string &	symbol () const
	The Element symbol e.g.
const std::string &	name () const
	The Element name e.g.
float	mass () const
	The average isotopic mass of this Element e.g.
float	covalent_radius () const
	The covalent radius of this Element.
float	van_der_waals_radius () const
	The van der Waals radius of this Element.
int	atomic_number () const
	The atomic number this Element.
bool	operator< (const Element &rhs) const
	Overload of the < operator.
bool	operator> (const Element &rhs) const
	Overload of the > operator.
bool	operator== (const Element &rhs) const
	Overload of the == operator.
bool	operator!= (const Element &rhs) const
	Overload of the != operator.
double	polarizability (bool charged=false) const
	The free-atom atom polarizibility of this Element.

Detailed Description

Utility class representing and holding data for a chemical element.

Element is a simple class with getter methods for typical useful values of common data convenient for common operations in computational chemistry.

Defined for the periodic table from H-Lr, using average isotopic data.

Constructor & Destructor Documentation

Element() [1/3]

occ::core::Element::Element ( )

delete

Element() [2/3]

occ::core::Element::Element	(	const std::string &	string,
		bool	exact_match = false
	)

Construct an Element instance from its chemical symbol or name.

Parameters

string	a string object representing the chemical symbol, element name, or label to identify the relevant Element.
exact_match	whether to only find exact matches for the given string.

The string parameter is trimmed of whitespace, then capitalized prior to attempted matching so it should be case insensitive.

If exact_match is false, then things like labels e.g. H1, HA will be able to match (based on a partial match) with the relevant element. This behaviour may be undesirable, hence the optional parameter.

Element() [3/3]

occ::core::Element::Element

(

int

num

)

Construct an Element instance from its atomic number.

Parameters

num	the atomic number of the element, should be in range [1,103]

Warning

Does not checking that the provided number is in the range [1,103] providing a number outside this range will likely segfault.

Member Function Documentation

atomic_number()

int occ::core::Element::atomic_number ( ) const

inline

The atomic number this Element.

Returns

an int representing the atomic number.

covalent_radius()

float occ::core::Element::covalent_radius ( ) const

inline

The covalent radius of this Element.

Returns

a float representing the covalent radius in Angstroms.

mass()

float occ::core::Element::mass ( ) const

inline

The average isotopic mass of this Element e.g.

1.00794f, 4.00262f

Returns

a float representing the average isotopic mass in atomic mass units.

name()

const std::string & occ::core::Element::name ( ) const

inline

The Element name e.g.

"hydrogen", "helium", "lithium"

Returns

string representation of the element name, lower case.

operator!=()

bool occ::core::Element::operator!= ( const Element &  rhs ) const

inline

Overload of the != operator.

This operator compares two elements by their atomic number to determine if they are equal

Parameters

rhs	another Element for comparison

Returns

True if this Element has a different atomic number to rhs

operator<()

bool occ::core::Element::operator< ( const Element &  rhs ) const

inline

Overload of the < operator.

This operator compares two elements by their atomic number

Parameters

rhs	another Element for comparison

Returns

True if this Element has an atomic number lower than rhs

operator==()

bool occ::core::Element::operator== ( const Element &  rhs ) const

inline

Overload of the == operator.

This operator compares two elements by their atomic number to determine if they are equal

Parameters

rhs	another Element for comparison

Returns

True if this Element has the same atomic number as rhs

operator>()

bool occ::core::Element::operator> ( const Element &  rhs ) const

inline

Overload of the > operator.

This operator compares two elements by their atomic number

Parameters

rhs	another Element for comparison

Returns

True if this Element has an atomic number greater than rhs

polarizability()

double occ::core::Element::polarizability

(

bool

charged = false

)

const

The free-atom atom polarizibility of this Element.

Data taken from Thakkar

Returns

a double representing the atomic polariziblity of an isolated atom of this element in its neutral (ground) state.

symbol()

const std::string & occ::core::Element::symbol ( ) const

inline

The Element symbol e.g.

"H", "He", "Li"

Returns

string representation of the element symbol, capitalized.

van_der_waals_radius()

float occ::core::Element::van_der_waals_radius ( ) const

inline

The van der Waals radius of this Element.

Returns

a float representing the van der Waals radius in Angstroms.

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

• /home/runner/work/occ/occ/include/occ/core/element.h