Class Scine::Utils::ElementInfo¶
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class
ElementInfo¶ Provides information about elements, such as mass, van-der-Waals radius, etc.
This class only wraps around the actual data and their handling. For the underlying data see ElementInfoData.h and ElementInfoData.cpp.
Public Static Functions
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static ElementType
elementTypeForSymbol(const std::string &symbol)¶ Translation from std::string to ElementType enum.
- Return
ElementType Returns the ElementType.
- Parameters
symbol: The atom symbol. First character captitalized, other lower case.
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static std::string
symbol(ElementType e)¶ Translation from ElementType enum to std::string.
- Return
std::string Returns the symbol string.
- Parameters
e: The ElementType.
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static double
mass(ElementType e)¶ Getter for the mass (isotope average, precision: 3 digits).
- Return
double Returns the mass of the element.
- Parameters
e: The ElementType.
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static double
vdwRadius(ElementType e)¶ Getter for the van der Waals radius in atomic units.
- Return
double Returns the van der Waals radius in atomic units.
- Parameters
e: The ElementType.
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static int
Z(ElementType e)¶ Getter for the nuclear charge.
- Return
int Returns the nuclear charge.
- Parameters
e: The ElementType.
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static int
valElectrons(ElementType e)¶ Getter for the number of valence electrons.
- Return
int Returns the number of valence electrons.
- Parameters
e: The ElementType.
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static int
sElectrons(ElementType e)¶ Getter for the number of valence s-electrons.
- Return
int Returns the number of valence s-electrons.
- Parameters
e: The ElementType.
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static int
pElectrons(ElementType e)¶ Getter for the number of valence p-electrons.
- Return
int Returns the number of valence p-electrons.
- Parameters
e: The ElementType.
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static int
dElectrons(ElementType e)¶ Getter for the number of valence d-electrons.
- Return
int Returns the number of valence d-electrons.
- Parameters
e: The ElementType.
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static ElementType