Class evaluating harmonic bonded interaction between two atoms. More...

#include <BondedTerm.h>

Inheritance diagram for Scine::MolecularMechanics::BondedTerm:

Collaboration diagram for Scine::MolecularMechanics::BondedTerm:

Public Member Functions
	BondedTerm (AtomIndex firstAtom, AtomIndex secondAtom, const Bond &bond, const BondType &typeOfBond)
	Constructor from two atom indices and instances of Bond and BondType classes.

	~BondedTerm ()
	Destructor.

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

BondType	getTypeOfBond () const
	Getter for the bond type.

int	getFirstAtom () const
	Getter for first atom.

int	getSecondAtom () const
	Getter for 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 harmonic bonded interaction between two atoms.

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

Public Types