This class evaluates the energy and its derivatives for one hydrogen bond term. More...

Inheritance diagram for Scine::MolecularMechanics::HydrogenBondTerm:

Collaboration diagram for Scine::MolecularMechanics::HydrogenBondTerm:

Public Member Functions
	HydrogenBondTerm (AtomIndex donorAtom, AtomIndex hydrogenAtom, AtomIndex acceptorAtom, const HydrogenBond &hydrogenBond)
	Constructor from the three corresponding atoms and an instance of the HydrogenBond class.

	~HydrogenBondTerm ()
	Destructor.

double	evaluateHydrogenBondTerm (const Utils::AtomCollection &structure, Utils::AtomicSecondDerivativeCollection &derivatives, const std::vector< double > &atomicCharges) const
	Evaluates energy contribution and adds the derivatives.

int	getDonorAtom () const
	Getter for the donor atom index.

int	getHydrogenAtom () const
	Getter for the hydrogen atom index.

int	getAcceptorAtom () const
	Getter for the acceptor atom index.

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

This class evaluates the energy and its derivatives for one hydrogen bond term.

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

Public Types