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

#include <ImproperDihedralTerm.h>

Inheritance diagram for Scine::MolecularMechanics::ImproperDihedralTerm:

Collaboration diagram for Scine::MolecularMechanics::ImproperDihedralTerm:

Public Types
using	AtomIndex = int

Public Member Functions
	ImproperDihedralTerm (AtomIndex firstAtom, AtomIndex secondAtom, AtomIndex centralAtom, AtomIndex fourthAtom, const ImproperDihedral &improperDihedral, const ImproperDihedralType &typeOfImproperDihedral)
	Constructor from four atoms and instances of an ImproperDihedral and an ImproperDihedralType.

	~ImproperDihedralTerm ()
	Destructor.

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

ImproperDihedralType	getTypeOfImproperDihedral () const
	Getter for the improper dihedral type.

int	getFirstAtom () const
	Getter for first atom.

int	getSecondAtom () const
	Getter for second atom.

int	getCentralAtom () const
	Getter for central 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)
	Calculates and returns the improper dihedral angle theta from the three essential vectors A, B and G.

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

Detailed Description

Class evaluating improper dihedral interaction for four given atoms.

This class is very similar to the DihedralTerm class. Here, instead of the third atom, we have the central atom. For future development: Combine classes in a smart way.

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

src/Swoose/Swoose/MolecularMechanics/Interactions/ImproperDihedralTerm.h
src/Swoose/Swoose/MolecularMechanics/Interactions/ImproperDihedralTerm.cpp

Public Types

Public Member Functions

Static Public Member Functions

Additional Inherited Members

Detailed Description