Collaboration diagram for Scine::Qmmm::QmmmModelAnalyzer:

Public Member Functions
	QmmmModelAnalyzer (const Utils::Settings &settings, Core::Log &log, const QmmmData &data, const Utils::AtomCollection &structure, const std::vector< QmmmModel > &qmmmModelCandidates)
	Constructor. It also already performs the analysis based on the given reference data. More...

int	getIndexOfOptimalModel () const
	Returns the index of the candidate model that is the optimal choice based on the reference data. More...

Detailed Description

TODO.

Constructor & Destructor Documentation

Scine::Qmmm::QmmmModelAnalyzer::QmmmModelAnalyzer	(	const Utils::Settings &	settings,
		Core::Log &	log,
		const QmmmData &	data,
		const Utils::AtomCollection &	structure,
		const std::vector< QmmmModel > &	qmmmModelCandidates
	)

Constructor. It also already performs the analysis based on the given reference data.

Parameters

settings	The settings of the QmRegionSelector.
log	The logger.
data	The reference data.
structure	The molecular structure of the system.
qmmmModelCandidates	A vector containing the QM/MM model candidates.

int Scine::Qmmm::QmmmModelAnalyzer::getIndexOfOptimalModel ( ) const

Returns the index of the candidate model that is the optimal choice based on the reference data.

Returns: The index of the candidate model that is the optimal choice based on the reference data.

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