Base class for bonded potentials. More...

#include <bonds.h>

Inheritance diagram for Faunus::pairpotential::BondData:

Public Types
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)

Public Member Functions
virtual void	from_json (const json &)=0

virtual void	to_json (json &) const =0

virtual int	numindex () const =0
	Required number of atom indices for bond.

virtual Variant	type () const =0
	Returns bond type (sett `Variant` enum)

virtual std::shared_ptr< BondData >	clone () const =0
	Make shared pointer copy of data.

virtual void	setEnergyFunction (const ParticleVector &particles)=0
	Set energy function; store particles ref.

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
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)

Detailed Description

Base class for bonded potentials.

This stores data on the bond type; atom indices; json keywords; and potentially also the energyFunc functor (nullptr per default).

The forceFunc functor returns a vector of forces acting on the participating atoms.

Todo:: Memory inefficient to store energy and force functors. Virtual functions?

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

Public Types