Class evaluating angle interaction for three given atoms. More...

#include <AngleTerm.h>

Inheritance diagram for Scine::MolecularMechanics::AngleTerm:

Collaboration diagram for Scine::MolecularMechanics::AngleTerm:

Public Member Functions
	AngleTerm (AtomIndex firstAtom, AtomIndex secondAtom, AtomIndex thirdAtom, const Angle &angle, const AngleType &typeOfAngle)
	Constructor from three atom types and instances of Angle and AngleType classes.

	~AngleTerm ()
	Destructor.

double	evaluateAngleTerm (const Utils::PositionCollection &positions, Utils::AtomicSecondDerivativeCollection &derivatives) const
	Evaluates energy contribution and adds the derivatives.

AngleType	getTypeOfAngle () const
	Getter for angle type.

int	getFirstAtom () const
	Getter for first atom.

int	getSecondAtom () const
	Getter for second atom.

int	getThirdAtom () const
	Getter for third 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 angle interaction for three given atoms.

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

Public Types