Class evaluating dihedral interaction for four given atoms. More...

Inheritance diagram for Scine::MolecularMechanics::DihedralTerm:

Collaboration diagram for Scine::MolecularMechanics::DihedralTerm:

Public Member Functions
	DihedralTerm (AtomIndex firstAtom, AtomIndex secondAtom, AtomIndex thirdAtom, AtomIndex fourthAtom, const Dihedral &dihedral, const DihedralType &typeOfDihedral)
	Constructor from four atom in indices and instances of Dihedral and DihedralType classes.

	~DihedralTerm ()
	Destructor.

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

DihedralType	getTypeOfDihedral () const
	Getter for the corresponding instance of the DihedralType class.

int	getFirstAtom () const
	Getter for first atom.

int	getSecondAtom () const
	Getter for second atom.

int	getThirdAtom () const
	Getter for third atom.

int	getFourthAtom () const
	Getter for fourth 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.

Static Public Member Functions
static double	getTheta (const Eigen::Vector3d &A, const Eigen::Vector3d &B, const Eigen::Vector3d &G)
	Calculate and return the dihedral angle theta from the three essential vectors A, B and G describing it.

Additional Inherited Members
Protected Attributes inherited from Scine::MolecularMechanics::InteractionTermBase
bool	disabled_ = false

Detailed Description

Class evaluating dihedral interaction for four given atoms.

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

Public Types