Chemical element. More...

#include <gcu/element.h>

Public Member Functions
int	GetZ ()
const char *	GetSymbol ()
char	GetDefaultValence ()
unsigned	GetMaxBonds ()
bool	GetBestSide ()
double *	GetDefaultColor ()
const char *	GetName ()
const GcuAtomicRadius **	GetRadii ()
const GcuElectronegativity **	GetElectronegativities ()
unsigned	GetValenceElectrons ()
unsigned	GetTotalValenceElectrons ()
unsigned	GetMaxValenceElectrons ()
DimensionalValue const *	GetWeight ()
IsotopicPattern *	GetIsotopicPattern (unsigned natoms)
std::string const &	GetElectronicConfiguration ()
std::map< std::string, std::string > const &	GetNames ()
GcuDimensionalValue const *	GetIonizationEnergy (unsigned rank=1)
GcuDimensionalValue const *	GetElectronAffinity (unsigned rank=1)
Value const *	GetProperty (char const *property_name)
std::string &	GetStringProperty (char const *property_name)
int	GetIntegerProperty (char const *property_name)
bool	IsMetallic ()
bool	GetStability (void) const

Static Public Member Functions
static const char *	Symbol (int Z)
static bool	BestSide (int Z)
static int	Z (const char *symbol)
static Element *	GetElement (int Z)
static Element *	GetElement (const char *symbol)
static bool	GetRadius (GcuAtomicRadius *radius)
static bool	GetElectronegativity (GcuElectronegativity *en)
static unsigned	GetMaxBonds (int Z)
static void	LoadRadii ()
static void	LoadElectronicProps ()
static void	LoadIsotopes ()
static void	LoadBODR ()
static void	LoadAllData ()
static void	Init ()

Detailed Description

Chemical element.

Represents a chemical element. This class has no public constructor or destructor. The instances are created by the framework from data in the elements.xml file and a user cannot create a new element.

Definition at line 60 of file element.h.

Member Function Documentation

static bool gcu::Element::BestSide ( int Z )

static

Parameters

Z,:	the atomic number of a chemical element.

This static method is used to know on what side of the symbol of the element whose atomic number is Z attached hydrogens should be written.

Returns: true if hydrogens should be written on the right and false when it should be written on the left side.

bool gcu::Element::GetBestSide ( )

inline

This static method is used to know on what side of the symbol of the element attached hydrogens should be written.

Returns: true if hydrogens should be written on the right and false when it should be written on the left side.

Definition at line 196 of file element.h.

double* gcu::Element::GetDefaultColor ( )

inline

Retrieves the default color used for the element.

Returns: an array of three double values for the red, green and blue components of the color.

Definition at line 201 of file element.h.

char gcu::Element::GetDefaultValence ( )

inline

Returns: The default valence of the element for some elements, mainly non metals. For others, the returned value is -1 and should not be taken into account.

Definition at line 184 of file element.h.

GcuDimensionalValue const* gcu::Element::GetElectronAffinity ( unsigned rank = 1 )

Parameters

rank,: the rank of the electron affinity.

Returns: the requested electron affinity as a &GcuDimensionalValue. For most elements, only the first is known.

const GcuElectronegativity** gcu::Element::GetElectronegativities ( )

Returns: a pointer to the array of pointers to GcuElectronegativity structures for all known electronegativities for the element. Last value in the array is NULL.

static bool gcu::Element::GetElectronegativity ( GcuElectronegativity * en )

static

Parameters

en,:	a pointer to a GcuElectronegativity structure.

Before calling this function, the following fields in the GcuElectronegativity structure must be filled:

Z: the atomic number, mandatory
type: the gcu_radius_type, mandatory
charge: the charge of the atom, mandatory; must be 0 for non ionic radii and non null for ionic radii.
scale: the name of the scale (e.g. "Pauling") or NULL

The programs searches an electronegativity value for the element in the scale if given. If one is found the value and the scale (if NULL on calling) are given the corresponding values of the first match before returning.

Returns: true if a match has been found and false if not.

std::string const& gcu::Element::GetElectronicConfiguration ( )

inline

Returns: the fundamental electronic configuration for the element. The returned string is formated as a pango markup, with electron numbers for each sublevel as superscript.

Definition at line 246 of file element.h.

static Element* gcu::Element::GetElement ( int Z )

static

Parameters

Z,:	the atomic number of a chemical element.

Returns: a pointer to the Element whose atomic number is Z or NULL if the element is unknown.

static Element* gcu::Element::GetElement ( const char * symbol )

static

Parameters

symbol,: the symbol of a chemical element.

Returns: a pointer to the Element whose symbol is used as parameter or NULL if the element is unknown.

int gcu::Element::GetIntegerProperty ( char const * property_name )

Parameters

property_name,: the name of the property as used in the Blue Obelisk Data Repository (without the "bo:" prefix).

Returns: the requested integer property if known, or G_MININT32.

GcuDimensionalValue const* gcu::Element::GetIonizationEnergy ( unsigned rank = 1 )

Parameters

rank,: the rank of the ionization.

Returns: the requested ionization energy as a &GcuDimensionalValue.

IsotopicPattern* gcu::Element::GetIsotopicPattern ( unsigned natoms )

Parameters

natoms,: atoms count.

Returns: the isotopic pattern correponding to a fragment containing n atoms of the element.

static unsigned gcu::Element::GetMaxBonds ( int Z )

static

Parameters

Z,:	the atomic number of a chemical element.

The value returned by this method might be too low in some cases and is only indicative. Instances of the Atom class accept any number of bonds. This behavior might change in future versions.

Returns: the maximum number of bonds an atom of the element can be involved in.

unsigned gcu::Element::GetMaxBonds ( )

inline

The value returned by this method might be too low in some cases and is only indicative. Instances of the Atom class accept any number of bonds. This behavior might change in future versions.

Returns: the maximum number of bonds an atom of the element can be involved in.

Definition at line 190 of file element.h.

unsigned gcu::Element::GetMaxValenceElectrons ( )

inline

Returns: the maximume number of valence electrons of the neutral atom, including d and f electrons.

Definition at line 229 of file element.h.

const char* gcu::Element::GetName ( )

inline

Returns: the name of the element in the current locale or in english if the current locale is not supported in the database.

Definition at line 205 of file element.h.

std::map<std::string, std::string> const& gcu::Element::GetNames ( )

inline

Returns: the map of known names for the element indexed by language.

Definition at line 250 of file element.h.

Value const* gcu::Element::GetProperty ( char const * property_name )

Parameters

property_name,: the name of the property as used in the Blue Obelisk Data Repository (without the "bo:" prefix).

Returns: the requested property if known, or NULL.

const GcuAtomicRadius** gcu::Element::GetRadii ( )

Returns: a pointer to the array of pointers to GcuAtomicRadius structures for all known radii for the element. Last value in the array is NULL.

static bool gcu::Element::GetRadius ( GcuAtomicRadius * radius )

static

Parameters

radius,: a pointer to a GcuAtomicRadius structure.

Before calling this function, most fields in the GcuAtomicRadius structure must be filled:

Z: the atomic number, mandatory
type: the type of the radius searched
charge: the charge of the atom. 0 for all radii except ionic radii.
cn: the coordination number or -1 if not significant
spin: the spin state or GCU_N_A_SPIN if not significant
scale: the name of the scale (e.g. "Pauling") or NULL

The programs searches a value corresponding to the fields having a non default value. If one is found the other fields are given the corresponding values f the first match before returning.

Returns: true if a radius has been found and false if not.

gcu::Element::GetStability ( void ) const

inline

Returns: true if the element has at least one stable isotope, false otherwise.

Definition at line 314 of file element.h.

std::string& gcu::Element::GetStringProperty ( char const * property_name )

Parameters

property_name,: the name of the property as used in the Blue Obelisk Data Repository (without the "bo:" prefix).

Returns: the requested string property if known as a reference or an empty string.

const char* gcu::Element::GetSymbol ( )

inline

Returns: The chemical symbol of the element.

Definition at line 179 of file element.h.

unsigned gcu::Element::GetTotalValenceElectrons ( )

inline

Returns: the number of valence electrons of the neutral atom, including d and f electrons.

Definition at line 224 of file element.h.

unsigned gcu::Element::GetValenceElectrons ( )

inline

Returns: the number of valence electrons of the neutral atom.

Definition at line 219 of file element.h.

DimensionalValue const* gcu::Element::GetWeight ( )

Returns: the atomic molar mass of the element.

int gcu::Element::GetZ ( )

inline

Returns: The atomic number of the chemical element.

Definition at line 175 of file element.h.

static void gcu::Element::Init ( )

static

Intialize the element database. There is no need to call this method if any of the Load*() method is called.

bool gcu::Element::IsMetallic ( )

Returns: true if the element is a metal, false otherwise.

static void gcu::Element::LoadAllData ( )

static

Loads all databases.

static void gcu::Element::LoadBODR ( )

static

Loads the Blue Obelisk Database.

static void gcu::Element::LoadElectronicProps ( )

static

Loads the atomic electronic properties database.

static void gcu::Element::LoadIsotopes ( )

static

Loads the isotopes database.

static void gcu::Element::LoadRadii ( )

static

Loads the atomic radii database.

static const char* gcu::Element::Symbol ( int Z )

static

Parameters

Z,:	the atomic number of a chemical element.

Returns: The chemical symbol of the element whose atomic number is Z or NULL if the element is unknown.

static int gcu::Element::Z ( const char * symbol )

static

Parameters

symbol,: the symbol of a chemical element.

Returns: The atomic number of the element whose chemical symbol is used as parameter or 0 if the element is unknown.

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

element.h

Public Member Functions

Static Public Member Functions

Detailed Description

Member Function Documentation