AvogadroLibs  1.96.0
Static Public Member Functions | List of all members
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)
 

Detailed Description

The elements class gives a simple interface to basic data about chemical elements. The data is automatically generated from the Blue Obelisk data repository.

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()

static unsigned char elementCount ( )
static

Get the number of elements in the database.

◆ atomicNumberFromName()

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

Get 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()

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

Get 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()

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

Given a string, 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()

static const char* name ( unsigned char  atomicNumber)
static

Get the name of the element with the supplied atomic number.

◆ symbol()

static const char* symbol ( unsigned char  atomicNumber)
static

Get the symbol of the element with the supplied atomic number.

◆ mass()

static double mass ( unsigned char  atomicNumber)
static

Get the mass of the element with the supplied atomic number.

◆ radiusVDW()

static double radiusVDW ( unsigned char  atomicNumber)
static

Get the Van der Waals radius of the element with the supplied atomic number.

◆ radiusCovalent()

static double radiusCovalent ( unsigned char  atomicNumber)
static

Get the covalent radius of the element with the supplied atomic number.

◆ color()

static const unsigned char* color ( unsigned char  atomicNumber)
static

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


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