Avogadro::Calc::DefaultModel#
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class DefaultModel : public ChargeModel#
Default charge model for file-provided atomic charges.
This is a default model for using atomic partial charges from a file (e.g., quantum chemistry packages often provide Mulliken charges)
- Author
Geoffrey R. Hutchison
The class
Public Functions
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DefaultModel(const std::string &identifier = "")#
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~DefaultModel() override = default#
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inline virtual DefaultModel *newInstance() const override#
Create a new instance of the file format class. Ownership passes to the caller.
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inline virtual std::string identifier() const override#
A unique identifier defined by the file.
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inline virtual void setIdentifier(const std::string &identifier)#
Set the identifier.
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inline virtual std::string name() const override#
We don’t have any other name beyond the identifier in the file.
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inline virtual Core::Molecule::ElementMask elements() const override#
This default method is defined for whatever is in a molecule.
- Returns:
all elements - technically not true, but we don’t have the mol