Automated selection of the QM region given a central atom around which it should be constructed and other settings. More...

Inheritance diagram for Scine::Qmmm::QmRegionSelector:

Collaboration diagram for Scine::Qmmm::QmRegionSelector:

Public Member Functions
	QmRegionSelector ()
	Constructor.

void	generateQmRegion (const Utils::AtomCollection &fullSystem)
	Generates the optimal QM region automatically. More...

Utils::AtomCollection	getQmRegionStructure () const
	Getter for the generated QM region as a Utils::AtomCollection.

std::vector< int >	getQmRegionIndices () const
	Getter for the indices of the atoms in the generated QM region.

std::pair< int, int >	getQmRegionChargeAndMultiplicity () const
	Getter for the molecular charge and multiplicity of the generated QM region.

Utils::Settings &	settings ()
	Accessor for the settings. More...

const Utils::Settings &	settings () const
	Constant accessor for the settings. More...

Public Member Functions inherited from Scine::Core::ObjectWithLog
Log &	getLog ()

const Log &	getLog () const

void	setLog (Log log)

Detailed Description

Automated selection of the QM region given a central atom around which it should be constructed and other settings.

Member Function Documentation

void Scine::Qmmm::QmRegionSelector::generateQmRegion ( const Utils::AtomCollection & fullSystem )

Generates the optimal QM region automatically.

Parameters

fullSystem The molecular structure of the full system.

Utils::Settings & Scine::Qmmm::QmRegionSelector::settings ( )

Accessor for the settings.

const Utils::Settings & Scine::Qmmm::QmRegionSelector::settings ( ) const

Constant accessor for the settings.

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