Elements Class Reference

The Elements class stores basic data about chemical elements. More...

#include <avogadro/core/elements.h>

Static Public Member Functions
static unsigned char	elementCount ()
static unsigned char	atomicNumberFromName (const std::string &name)
static unsigned char	atomicNumberFromSymbol (const std::string &symbol)
static unsigned char	guessAtomicNumber (const std::string &str)
static const char *	name (unsigned char atomicNumber)
static const char *	symbol (unsigned char atomicNumber)
static double	mass (unsigned char atomicNumber)
static double	radiusVDW (unsigned char atomicNumber)
static double	radiusCovalent (unsigned char atomicNumber)
static const unsigned char *	color (unsigned char atomicNumber)
static unsigned char	valenceElectrons (unsigned char atomicNumber)
static double	isotopeMass (unsigned char atomicNumber, unsigned short isotopeNumber)

Detailed Description

The elements class gives a simple interface to basic data about chemical elements.

The atomic numbers between the symbolic constants CustomElementMin and CustomElementMax are used to represent non-elemental entities, such as particles or structures units from MD simulations. Custom elements names and symbols are returned as name="CustomElement_aa" and symbol="Xaa", where 'aa' is some combination of lowercase letters that is unique to the particular custom element atomic number. For all custom elements, the radii will match Carbon, the color is random (but consistent), and the mass is zero.

Member Function Documentation

elementCount()

unsigned char elementCount ( )

static

Returns

the number of elements in the database.

atomicNumberFromName()

unsigned char atomicNumberFromName ( const std::string & name )

static

Returns

the atomic number from the supplied element name. If the name is not recognised then Avogadro::InvalidElement will be returned. 0 represents the dummy atom ("Dummy").

Note

The input string is expected to be lowercase with the first letter capitalized.

atomicNumberFromSymbol()

unsigned char atomicNumberFromSymbol ( const std::string & symbol )

static

Returns

the atomic number from the supplied symbol. If the symbol is not recognised then Avogadro::InvalidElement will be returned. 0 represents the dummy atom ("Xx").

Note

The input string is expected to be lowercase with the first letter capitalized.

guessAtomicNumber()

unsigned char guessAtomicNumber ( const std::string & str )

static

Given a string str, attempt to identify an element symbol, name, or atomic number. This method is slower and less reliable than the atomicNumberFrom*() methods, and is only intended for making an initial guess of user input.

Returns

the atomic number that best matches the string, or InvalidElement if no match can be made.

name()

const char * name ( unsigned char atomicNumber )

static

Returns

the name of the element with the supplied atomicNumber.

symbol()

const char * symbol ( unsigned char atomicNumber )

static

Returns

the symbol of the element with the supplied atomicNumber.

mass()

double mass ( unsigned char atomicNumber )

static

Returns

the mass of the element with the supplied atomicNumber.

radiusVDW()

double radiusVDW ( unsigned char atomicNumber )

static

Returns

the Van der Waals radius of the element with the supplied atomicNumber.

radiusCovalent()

double radiusCovalent ( unsigned char atomicNumber )

static

Returns

the covalent radius of the element with the supplied atomicNumber.

color()

const unsigned char * color ( unsigned char atomicNumber )

static

Returns

the default color of the element with the supplied atomicNumber. This is a pointer to a static three component unsigned char color.

valenceElectrons()

unsigned char valenceElectrons ( unsigned char atomicNumber )

static

Returns

the number of valence electrons for the supplied atomicNumber

isotopeMass()

double isotopeMass ( unsigned char atomicNumber, unsigned short isotopeNumber )

static

Returns

the mass of the element with the supplied atomicNumber and isotope isotopeNumber.

Parameters

atomicNumber	The atomic number of the element.
isotopeNumber	The isotope number of the element.

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

• elements.h