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	setUnderlyingCalculator (std::shared_ptr< Core::Calculator > qmmmCalculator)
	Sets the underlying calculators. More...

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::vector< int >	getQmRegionIndicesWithoutLinkAtoms () const
	Get the Qm Region Indices Without Link Atoms. This is required for interactive QM/MM.

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...

bool	allowsPythonGILRelease () const
	Returns if the QM Region Selector in its current status allows the release of the Python GIL. 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

bool Scine::Qmmm::QmRegionSelector::allowsPythonGILRelease ( ) const

Returns if the QM Region Selector in its current status allows the release of the Python GIL.

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.

void Scine::Qmmm::QmRegionSelector::setUnderlyingCalculator ( std::shared_ptr< Core::Calculator > qmmmCalculator )

Sets the underlying calculators.

Parameters

qmmmCalculator The QmmmCalculator.

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