Class Scine::Sparrow::nddo::RawParametersContainer¶
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class
RawParametersContainer¶ Class containing the PM6 parameters in a raw form.
Public Functions
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bool
isAvailable(Utils::ElementType e) const¶ Verify whether atomic parameters for e are available.
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bool
isAvailable(Utils::ElementType e1, Utils::ElementType e2) const¶ Verify whether diatomic parameters for the pair e1 - e2 are available.
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RawAtomicParameters &
getAtomicParameters(Utils::ElementType e)¶ Returns reference to already existing raw atomic parameters.
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const RawAtomicParameters &
getAtomicParameters(Utils::ElementType e) const¶ Returns const reference to already existing raw atomic parameters.
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RawDiatomicParameters &
getDiatomicParameters(Utils::ElementType e1, Utils::ElementType e2)¶ Returns reference to already existing raw diatomic parameters.
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const RawDiatomicParameters &
getDiatomicParameters(Utils::ElementType e1, Utils::ElementType e2) const¶ Returns const reference to already existing raw diatomic parameters.
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void
setAtomicParameters(Utils::ElementType e, const RawAtomicParameters &par)¶ Set atomic parameters for element type e.
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void
setDiatomicParameters(Utils::ElementType e1, Utils::ElementType e2, const RawDiatomicParameters &par)¶ Set diatomic parameters for element type pair e1 - e2.
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void
writeParameterXMLFile(std::string fileName)¶ Writes the current parameters into an XML file.
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fileName: The name and path to the file to be written.
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bool