Collaboration diagram for Scine::MolecularMechanics::DispersionEvaluator:

Public Member Functions
	DispersionEvaluator (const Utils::AtomCollection &structure)
	Constructor.

double	evaluate (Utils::FullSecondDerivativeCollection &derivatives, std::shared_ptr< Utils::Dftd3::Dftd3 > d3, Eigen::MatrixXd &R0)
	This function evaluates and returns the energy for all dispersion interactions and updates the derivatives. More...

void	setDispersionTerms (std::vector< DispersionTerm > &&dispersionTerms)
	Sets a vector of instances of the DispersionTerm class.

void	setD3Parameters (std::vector< double > d3Parameters)
	Setter for the D3 parameters a1, s8 and a2.

Static Public Member Functions
static double	getA1 ()
	Getter for the D3 parameter a1.

static double	getS8 ()
	Getter for the D3 parameter s8.

static double	getA2 ()
	Getter for the D3 parameter a2.

Friends
class	Qmmm::InteractionTermEliminator

Detailed Description

This class evaluates the overall energy and derivatives of the dispersion interactions.

Member Function Documentation

double Scine::MolecularMechanics::DispersionEvaluator::evaluate	(	Utils::FullSecondDerivativeCollection &	derivatives,
		std::shared_ptr< Utils::Dftd3::Dftd3 >	d3,
		Eigen::MatrixXd &	R0
	)

This function evaluates and returns the energy for all dispersion interactions and updates the derivatives.

Parameters

derivatives	The derivatives.
d3	A pointer to an instance of the Dftd3 class.
R0	The matrix of D3 cutoff radii.

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