Class evaluating dispersion (D3-BJ) interaction between two atoms. More...

Inheritance diagram for Scine::MolecularMechanics::DispersionTerm:

Collaboration diagram for Scine::MolecularMechanics::DispersionTerm:

Public Member Functions
	DispersionTerm (AtomIndex firstAtom, AtomIndex secondAtom, const Dispersion &dispersion, std::shared_ptr< double > cutoffRadius)
	Constructor. More...

	~DispersionTerm ()
	Destructor.

double	evaluateDispersionTerm (const std::vector< Utils::Dftd3::Dftd3Atom > &structureOfDftd3Atoms, Utils::FullSecondDerivativeCollection &derivatives, std::shared_ptr< Utils::Dftd3::Dftd3 > d3, Eigen::MatrixXd &R0) const
	Evaluates energy contribution and adds the derivatives.

int	getFirstAtom () const
	Getter for index of first atom.

int	getSecondAtom () const
	Getter for index of second atom.

Dispersion	getDispersion () const
	Getter for the underlying instance of the Dispersion class.

Public Member Functions inherited from Scine::MolecularMechanics::InteractionTermBase
void	disable ()
	Disable this term. If it is disabled, the interaction is included in the MM model. Needed for the QM/MM calculator to switch specific interactions off and on.

void	enable ()
	Enable this term. If it is enabled, the interaction is included in the MM model. Needed for the QM/MM calculator to switch specific interactions off and on.

Additional Inherited Members
Protected Attributes inherited from Scine::MolecularMechanics::InteractionTermBase
bool	disabled_ = false

Detailed Description

Class evaluating dispersion (D3-BJ) interaction between two atoms.

Constructor & Destructor Documentation

Scine::MolecularMechanics::DispersionTerm::DispersionTerm	(	AtomIndex	firstAtom,
		AtomIndex	secondAtom,
		const Dispersion &	dispersion,
		std::shared_ptr< double >	cutoffRadius
	)

Constructor.

Parameters

firstAtom	Index of first atom.
secondAtom	Index of second atom.
dispersion	An instance of the Dispersion class.

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