Class evaluating repulsive non-bonded interaction between two atoms. More...

Inheritance diagram for Scine::MolecularMechanics::RepulsionTerm:

Collaboration diagram for Scine::MolecularMechanics::RepulsionTerm:

Public Member Functions
	RepulsionTerm (AtomIndex firstAtom, AtomIndex secondAtom, const Repulsion &repulsion, std::shared_ptr< double > cutoffRadius)
	Constructor. More...

	~RepulsionTerm ()
	Destructor.

double	evaluateRepulsionTerm (const Utils::AtomCollection &structure, Utils::FullSecondDerivativeCollection &derivatives, RepulsionParameters &repulsionParameters) const
	Evaluates the energy contribution and adds the derivatives.

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

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

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 repulsive non-bonded interaction between two atoms.

Constructor & Destructor Documentation

Scine::MolecularMechanics::RepulsionTerm::RepulsionTerm	(	AtomIndex	firstAtom,
		AtomIndex	secondAtom,
		const Repulsion &	repulsion,
		std::shared_ptr< double >	cutoffRadius
	)

Constructor.

Parameters

firstAtom	Index of first atom.
secondAtom	Index of second atom.
repulsion	The corresponding instance of the Repulsion class.

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