Collaboration diagram for Scine::Qmmm::QmmmGradientsEvaluator:

Public Member Functions
	QmmmGradientsEvaluator (const Utils::GradientCollection &qmGradients, const Utils::GradientCollection &mmGradients, const Utils::GradientCollection &pcGradients, const std::vector< int > &listOfQmAtoms, const std::vector< int > &mmBoundaryAtoms, const std::vector< std::list< int >> &listsOfNeighbors, const Utils::AtomCollection &fullStructure, const Utils::AtomCollection &qmRegion)
	Constructor. More...

Utils::GradientCollection	calculateQmmmGradients ()
	Calculates the QM/MM gradient from all the components given in the constructor. More...

Constructor & Destructor Documentation

Scine::Qmmm::QmmmGradientsEvaluator::QmmmGradientsEvaluator	(	const Utils::GradientCollection &	qmGradients,
		const Utils::GradientCollection &	mmGradients,
		const Utils::GradientCollection &	pcGradients,
		const std::vector< int > &	listOfQmAtoms,
		const std::vector< int > &	mmBoundaryAtoms,
		const std::vector< std::list< int >> &	listsOfNeighbors,
		const Utils::AtomCollection &	fullStructure,
		const Utils::AtomCollection &	qmRegion
	)

Constructor.

Parameters

qmGradients	Gradients of the QM calculation.
mmGradients	Gradients of the MM calculation.
pcGradients	Gradients Contributions from the point charges. This is empty if there is no electrostatic embedding.
listOfQmAtoms	A vector containing the indices of the QM atoms.
mmBoundaryAtoms	A vector that contains the indices of the MM atoms that are bonded to QM atoms.
listsOfNeighbors	A vector containing a list of neighboring atom indices (covalently bonded) for every atom.
fullStructure	The full system's molecular structure.
qmRegion	The QM regions molecular structure containing also the link atoms.

Member Function Documentation

Utils::GradientCollection Scine::Qmmm::QmmmGradientsEvaluator::calculateQmmmGradients ( )

Calculates the QM/MM gradient from all the components given in the constructor.

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