Collaboration diagram for Scine::SwooseUtilities::FragmentAnalyzer:

Public Member Functions
	FragmentAnalyzer (const std::map< int, int > &formalCharges, const std::map< int, int > &unpairedElectrons)
	Constructor. More...

bool	analyzeFragment (const Utils::AtomCollection &fragment, const std::vector< int > &atomIndexMapping={})
	Determines whether a given fragment is valid and if it is, evaluates the charge and multiplicity of the fragment. More...

int	getMolecularCharge () const
	Getter for the molecular charge of the fragment that was previously analyzed.

int	getSpinMultiplicity () const
	Getter for the spin multiplicity of the fragment that was previously analyzed.

Constructor & Destructor Documentation

Scine::SwooseUtilities::FragmentAnalyzer::FragmentAnalyzer	(	const std::map< int, int > &	formalCharges,
		const std::map< int, int > &	unpairedElectrons
	)

Constructor.

Parameters

formalCharges	A map containing the indices of atoms and their formal charge in the full system.
unpairedElectrons	A map containing the indices of atoms and the number of unpaired electrons that can be assigned to that atom.

Member Function Documentation

bool Scine::SwooseUtilities::FragmentAnalyzer::analyzeFragment	(	const Utils::AtomCollection &	fragment,
		const std::vector< int > &	atomIndexMapping = `{}`
	)

Determines whether a given fragment is valid and if it is, evaluates the charge and multiplicity of the fragment.

Parameters

fragment	The molecular structure representing the fragment.
atomIndexMapping	Vector of indices that correspond to the indices of the atoms inside the given fragment in the full system. Default value is an empty vector, i.e. the indices of the fragment equal the full system's indices.

The documentation for this class was generated from the following files: