Avogadro::Core::Elements#
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class Elements#
The Elements class stores basic data about chemical elements.
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.
Public Static Functions
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static unsigned char elementCount()#
- Returns:
the number of elements in the database.
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static unsigned char atomicNumberFromName(const std::string &name)#
Note
The input string is expected to be lowercase with the first letter capitalized.
- Returns:
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”).
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static unsigned char atomicNumberFromSymbol(const std::string &symbol)#
Note
The input string is expected to be lowercase with the first letter capitalized.
- Returns:
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”).
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static unsigned char guessAtomicNumber(const std::string &str)#
Given a string
str, 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.
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static const char *name(unsigned char atomicNumber)#
- Returns:
the name of the element with the supplied
atomicNumber.
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static const char *symbol(unsigned char atomicNumber)#
- Returns:
the symbol of the element with the supplied
atomicNumber.
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static double mass(unsigned char atomicNumber)#
- Returns:
the mass of the element with the supplied
atomicNumber.
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static double radiusVDW(unsigned char atomicNumber)#
- Returns:
the Van der Waals radius of the element with the supplied
atomicNumber.
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static double radiusCovalent(unsigned char atomicNumber)#
- Returns:
the covalent radius of the element with the supplied
atomicNumber.
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static const unsigned char *color(unsigned char atomicNumber)#
- Returns:
the default color of the element with the supplied
atomicNumber. This is a pointer to a static three component unsigned char color.
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static unsigned char valenceElectrons(unsigned char atomicNumber)#
- Returns:
the number of valence electrons for the supplied
atomicNumber
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static unsigned char elementCount()#