Harmonic torsion. More...

#include <bonds.h>

Inheritance diagram for Faunus::pairpotential::HarmonicTorsion:

Collaboration diagram for Faunus::pairpotential::HarmonicTorsion:

Public Member Functions
std::shared_ptr< BondData >	clone () const override
	Make shared pointer copy of data.

void	from_json (const json &j) override

void	to_json (json &j) const override

Variant	type () const override
	Returns bond type (sett `Variant` enum)

void	setEnergyFunction (const ParticleVector &particles) override
	Set energy function; store particles ref.

	HarmonicTorsion (double k, double aeq, const std::vector< int > &indices)

Public Member Functions inherited from Faunus::pairpotential::TorsionData
int	numindex () const override
	Required number of atom indices for bond.

	TorsionData (const std::vector< int > &indices)

Public Member Functions inherited from Faunus::pairpotential::BondData
bool	hasEnergyFunction () const
	test if energy function has been set

bool	hasForceFunction () const
	test if force function has been set

void	shiftIndices (int offset)
	Add offset to particle indices.

	BondData (const std::vector< int > &indices)

Public Attributes
double	half_force_constant = 0.0

double	equilibrium_angle = 0.0

Public Attributes inherited from Faunus::pairpotential::BondData
std::vector< int >	indices
	Absolute indiced of participating particles.

std::function< double(Geometry::DistanceFunction)>	energyFunc = nullptr
	Calculates potential energy of bonded atoms(kT)

std::function< std::vector< IndexAndForce >Geometry::DistanceFunction)>	forceFunc = nullptr
	Calculates forces on bonded atoms (kT/Å)

Additional Inherited Members
Public Types inherited from Faunus::pairpotential::BondData
enum	Variant { HARMONIC = 0, FENE, FENEWCA, HARMONIC_TORSION, GROMOS_TORSION, PERIODIC_DIHEDRAL, HARMONIC_DIHEDRAL, INVALID }

using	IndexAndForce = std::pair< int, Point >
	Force (second) on particle w. absolute index (first)

Detailed Description

Harmonic torsion.

U(a) = k/2 * (a - a_eq)^2

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

Public Member Functions