Scine::MolecularMechanics::ImproperDihedral Class Reference

Class treating an improper dihedral interaction, based solely on the angle (in rad), i.e. in 1 dimension. More...

#include <ImproperDihedral.h>

Collaboration diagram for Scine::MolecularMechanics::ImproperDihedral:

Public Member Functions
	ImproperDihedral (double forceConstant, double equilibriumAngle)
	Constructor from a force constant and an equilibrium angle.
	ImproperDihedral ()
	Constructor without arguments sets both parameters to zero and records that no parameters are available for this improper dihedral, hence throwing an exception if getInteraction() is called. This will not throw any error if the corresponding improper dihedral term is disabled (e.g., in a QM/MM calculation).
bool	hasParameters () const
	Returns whether parameters are available for this improper dihedral.
Utils::AutomaticDifferentiation::Second1D	getInteraction (double angle) const
	Calculates the energy and its derivative for a given angle.

Static Public Member Functions
static double	getPlanarGroupThreshold ()
	Getter for the threshold that decides whether a group is considered planar for improper dihedrals.

Detailed Description

Class treating an improper dihedral interaction, based solely on the angle (in rad), i.e. in 1 dimension.

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

• src/Swoose/Swoose/MolecularMechanics/Interactions/ImproperDihedral.h
• src/Swoose/Swoose/MolecularMechanics/Interactions/ImproperDihedral.cpp