Collaboration diagram for Scine::SwooseUtilities::AtomicInformationReader:

Public Member Functions
	AtomicInformationReader (Core::Log &log)
	Constructor.

void	read (const std::string &filename, std::map< int, int > &formalCharges, std::map< int, int > &unpairedElectrons, int numberOfAtoms)
	Reads the formal charges and number of unpaired electrons information from file and updates the ParametrizationData object accordingly. More...

std::pair< int, int >	read (const std::string &filename, int numberOfAtoms)
	Reads the atomic information file and evaluates the total formal charge and number of unpaired electrons. More...

Member Function Documentation

void Scine::SwooseUtilities::AtomicInformationReader::read	(	const std::string &	filename,
		std::map< int, int > &	formalCharges,
		std::map< int, int > &	unpairedElectrons,
		int	numberOfAtoms
	)

Reads the formal charges and number of unpaired electrons information from file and updates the ParametrizationData object accordingly.

Parameters

filename	Path to the file with the information.
formalCharges	Information about formal charges to update in this function.
unpairedElectrons	Information about unpaired Electrons to update in this function.
numberOfAtoms	Number of atoms in the system.

std::pair< int, int > Scine::SwooseUtilities::AtomicInformationReader::read	(	const std::string &	filename,
		int	numberOfAtoms
	)

Reads the atomic information file and evaluates the total formal charge and number of unpaired electrons.

Parameters

filename	Path to the file with the information.
numberOfAtoms	Number of atoms in the system.

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

Public Member Functions