Class containing the parameters for an MM dihedral. More...

Collaboration diagram for Scine::MolecularMechanics::DihedralParameters:

Public Member Functions
	DihedralParameters (double halfBarrierHeight, double phaseShift, int periodicity)
	Constructor. More...

Dihedral	toMMDihedral () const
	Method returning the MMDihedral analogon with the right unit conversions to be used in the calculation.

bool	isZero () const
	Tells if the dihedral has no contribution.

void	setHalfBarrierHeight (const double &hbh)
	Setter for the half barrier height.

void	setPhaseShift (const double &ps)
	Setter for the phase shift.

void	setPeriodicity (const int &p)
	Setter for the periodicity.

double	getHalfBarrierHeight () const
	Getter for the half barrier height.

double	getPhaseShift () const
	Getter for the phase shift.

int	getPeriodicity () const
	Getter for the periodicity.

Detailed Description

Class containing the parameters for an MM dihedral.

Constructor & Destructor Documentation

Scine::MolecularMechanics::DihedralParameters::DihedralParameters	(	double	halfBarrierHeight,
		double	phaseShift,
		int	periodicity
	)

Constructor.

Parameters

halfBarrierHeight	The barrier height divided by a factor of 2. Unit: kcal/mol
phaseShift	The phase shift angle in the torsional function. Unit: degrees
periodicity	The periodicity of the torsional barrier (number of local minima)

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