#include <OpenMS/CHEMISTRY/ElementDB.h>
The elements weights (in the default file) are taken from "Isotopic Compositions of the Elements 1997", Pure Appl. Chem., 70(1), 217-235, 1998. (http://www.iupac.org/reports/1998/7001rosman/)
The isotope distributions (in the default file) are taken from "Atomic weights of the elements. Review 2000" (IUPAC Technical Report) Pure Appl. Chem., 2003, Vol. 75, No. 6, pp. 683-799 doi:10.1351/pac200375060683
Accessors | |
static const ElementDB * | getInstance () |
returns a pointer to the singleton instance of the element db | |
const HashMap< String, const Element * > & | getNames () const |
returns a hashmap that contains names mapped to pointers to the elements | |
const HashMap< String, const Element * > & | getSymbols () const |
returns a hashmap that contains symbols mapped to pointers to the elements | |
const HashMap< UInt, const Element * > & | getAtomicNumbers () const |
returns a hashmap that contains atomic numbers mapped to pointers of the elements | |
const Element * | getElement (const String &name) const |
const Element * | getElement (UInt atomic_number) const |
returns a pointer to the element of atomic number; if no element is found 0 is returned | |
Public Member Functions | |
Predicates | |
bool | hasElement (const String &name) const |
returns true if the db contains an element with the given name | |
bool | hasElement (UInt atomic_number) const |
returns true if the db contains an element with the given atomic_number | |
Protected Member Functions | |
IsotopeDistribution | parseIsotopeDistribution_ (const HashMap< UInt, double > &distribution) throw (Exception::ParseError) |
void | readFromFile_ (const String &file_name) throw (Exception::FileNotFound, Exception::ParseError) |
void | clear_ () |
Protected Attributes | |
HashMap< String, const Element * > | names_ |
HashMap< String, const Element * > | symbols_ |
HashMap< UInt, const Element * > | atomic_numbers_ |
Private Member Functions | |
ElementDB () | |
ElementDB (const ElementDB &db) | |
ElementDB & | operator= (const ElementDB &db) |
virtual | ~ElementDB () |
ElementDB | ( | ) | [private] |
virtual ~ElementDB | ( | ) | [private, virtual] |
static const ElementDB* getInstance | ( | ) | [inline, static] |
returns a pointer to the singleton instance of the element db
returns a hashmap that contains names mapped to pointers to the elements
returns a hashmap that contains symbols mapped to pointers to the elements
returns a hashmap that contains atomic numbers mapped to pointers of the elements
returns a pointer to the element with name or symbol given in parameter name; if no element exists with that name or symbol 0 is returned
name,: | name or symbol of the element |
returns a pointer to the element of atomic number; if no element is found 0 is returned
bool hasElement | ( | const String & | name | ) | const |
returns true if the db contains an element with the given name
bool hasElement | ( | UInt | atomic_number | ) | const |
returns true if the db contains an element with the given atomic_number
IsotopeDistribution parseIsotopeDistribution_ | ( | const HashMap< UInt, double > & | distribution | ) | throw (Exception::ParseError) [protected] |
void readFromFile_ | ( | const String & | file_name | ) | throw (Exception::FileNotFound, Exception::ParseError) [protected] |
void clear_ | ( | ) | [protected] |
HashMap<UInt, const Element*> atomic_numbers_ [protected] |
Generated Tue Apr 1 15:36:42 2008 -- using doxygen 1.5.4 | OpenMS / TOPP 1.1 |