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Map< String, const Element * > | names_ |
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Map< String, const Element * > | symbols_ |
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Map< UInt, const Element * > | atomic_numbers_ |
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bool | hasElement (const String &name) const |
| returns true if the db contains an element with the given name More...
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bool | hasElement (UInt atomic_number) const |
| returns true if the db contains an element with the given atomic_number More...
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IsotopeDistribution | parseIsotopeDistribution_ (const Map< UInt, double > &Z_to_abundance, const Map< UInt, double > &Z_to_mass) |
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double | calculateAvgWeight_ (const Map< UInt, double > &Z_to_abundance, const Map< UInt, double > &Z_to_mass) |
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double | calculateMonoWeight_ (const Map< UInt, double > &Z_to_mass) |
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void | readFromFile_ (const String &file_name) |
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void | storeElement_ (const UInt an, const String &name, const String &symbol, const Map< UInt, double > &Z_to_abundancy, const Map< UInt, double > &Z_to_mass) |
| store element after parsing it More...
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void | clear_ () |
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| ElementDB () |
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| ~ElementDB () |
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| ElementDB (const ElementDB &db)=delete |
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| ElementDB (const ElementDB &&db)=delete |
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ElementDB & | operator= (const ElementDB &db)=delete |
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Stores elements.
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
This singleton stores all elements. The elements are taken from the publications given above and are stored in share/OpenMS/CHEMISTRY/Elements.xml.
Specific isotopes of elements can be accessed by writing the atomic number of the isotope in brackets followed by the element name, e.g. "(2)H" for deuterium.
- Improvement:
include exact mass values for the isotopes (done) and update IsotopeDistribution (Andreas)
add exact isotope distribution based on exact isotope values (Andreas)