The Gnome Chemistry Utils 0.13.3
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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 () |
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 () |
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.
static bool gcu::Element::BestSide | ( | int | Z | ) | [static] |
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.
bool gcu::Element::GetBestSide | ( | ) | [inline] |
double* gcu::Element::GetDefaultColor | ( | ) | [inline] |
char gcu::Element::GetDefaultValence | ( | ) | [inline] |
GcuDimensionalValue const* gcu::Element::GetElectronAffinity | ( | unsigned | rank = 1 | ) |
rank,: | the rank of the electron affinity. |
const GcuElectronegativity** gcu::Element::GetElectronegativities | ( | ) |
static bool gcu::Element::GetElectronegativity | ( | GcuElectronegativity * | en | ) | [static] |
en,: | a pointer to a GcuElectronegativity structure. |
Before calling this function, the following fields in the GcuElectronegativity structure must be filled:
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.
std::string const& gcu::Element::GetElectronicConfiguration | ( | ) | [inline] |
static Element* gcu::Element::GetElement | ( | int | Z | ) | [static] |
Z,: | the atomic number of a chemical element. |
static Element* gcu::Element::GetElement | ( | const char * | symbol | ) | [static] |
symbol,: | the symbol of a chemical element. |
int gcu::Element::GetIntegerProperty | ( | char const * | property_name | ) |
property_name,: | the name of the property as used in the Blue Obelisk Data Repository (without the "bo:" prefix). |
GcuDimensionalValue const* gcu::Element::GetIonizationEnergy | ( | unsigned | rank = 1 | ) |
rank,: | the rank of the ionization. |
IsotopicPattern* gcu::Element::GetIsotopicPattern | ( | unsigned | natoms | ) |
natoms,: | atoms count. |
static unsigned gcu::Element::GetMaxBonds | ( | int | Z | ) | [static] |
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.
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.
unsigned gcu::Element::GetMaxValenceElectrons | ( | ) | [inline] |
const char* gcu::Element::GetName | ( | ) | [inline] |
std::map<std::string, std::string> const& gcu::Element::GetNames | ( | ) | [inline] |
Value const* gcu::Element::GetProperty | ( | char const * | property_name | ) |
property_name,: | the name of the property as used in the Blue Obelisk Data Repository (without the "bo:" prefix). |
const GcuAtomicRadius** gcu::Element::GetRadii | ( | ) |
static bool gcu::Element::GetRadius | ( | GcuAtomicRadius * | radius | ) | [static] |
radius,: | a pointer to a GcuAtomicRadius structure. |
Before calling this function, most fields in the GcuAtomicRadius structure must be filled:
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.
std::string& gcu::Element::GetStringProperty | ( | char const * | property_name | ) |
property_name,: | the name of the property as used in the Blue Obelisk Data Repository (without the "bo:" prefix). |
const char* gcu::Element::GetSymbol | ( | ) | [inline] |
unsigned gcu::Element::GetTotalValenceElectrons | ( | ) | [inline] |
unsigned gcu::Element::GetValenceElectrons | ( | ) | [inline] |
DimensionalValue const* gcu::Element::GetWeight | ( | ) |
int gcu::Element::GetZ | ( | ) | [inline] |
bool gcu::Element::IsMetallic | ( | ) |
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] |
Z,: | the atomic number of a chemical element. |
static int gcu::Element::Z | ( | const char * | symbol | ) | [static] |
symbol,: | the symbol of a chemical element. |