File ElementInfo.h¶
- Copyright
This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.
See LICENSE.txt for details.
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namespace
Scine This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.
This header contains alias definitions defining which classes to use for the different degrees of derivatives.
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namespace
Utils -
class
ElementSymbolNotFound: public runtime_error - #include <ElementInfo.h>
A runtime error specific to an element not being found.
Public Functions
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ElementSymbolNotFound(const std::string &symbol)¶
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class
ElementInfo - #include <ElementInfo.h>
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.
Private Static Attributes
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std::map<std::string, ElementType>
stringToElementType¶ A map mapping between string an enum type of an element.
Note: please do not use this map directly, instead use: ElementInfo::elementTypeForSymbol() beacaus it includes error handling.
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static ElementType
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class
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namespace