Arbitrary potentials for specific atom types. More...

#include <potentials.h>

Inheritance diagram for Faunus::pairpotential::FunctorPotential:

Collaboration diagram for Faunus::pairpotential::FunctorPotential:

Public Member Functions
	FunctorPotential (const std::string &name="functor potential")

void	to_json (json &j) const override

double	operator() (const Particle &particle_a, const Particle &particle_b, const double squared_distance, const Point &b_towards_a={0, 0, 0}) const override
	Pair energy between two particles. More...

Public Member Functions inherited from Faunus::pairpotential::PairPotential
virtual Point	force (const Particle &a, const Particle &b, double squared_distance, const Point &b_towards_a) const
	Force on particle a due to particle b. More...

Protected Member Functions
void	from_json (const json &j) override

Protected Member Functions inherited from Faunus::pairpotential::PairPotential
	PairPotential (std::string name=std::string(), std::string cite=std::string(), bool isotropic=true)

Protected Attributes
PairMatrix< EnergyFunctor, true >	umatrix

Additional Inherited Members
Public Attributes inherited from Faunus::pairpotential::PairPotential
std::string	name
	unique name per polymorphic call; used in FunctorPotential::combinePairPotentials

std::string	cite
	Typically a short-doi litterature reference.

bool	isotropic = true
	true if pair-potential is independent of particle orientation

std::function< double(const Particle &)>	selfEnergy = nullptr
	self energy of particle (kT)

Detailed Description

Arbitrary potentials for specific atom types.

This maintains a species x species matrix with function pointers (std::function) that wraps pair potentials. Flexibility over performance.

Todo:: to_json should retrieve info from potentials instead of merely passing input

Warning: Each atom pair will be assigned an instance of a pair-potential. This could be problematic if these have large memory requirements.

Member Function Documentation

double Faunus::pairpotential::FunctorPotential::operator()	(	const Particle &	particle_a,
		const Particle &	particle_b,
		const double	squared_distance,
		const Point &	b_towards_a = `{0, 0, 0}`
	)		const

inlineoverridevirtual

Pair energy between two particles.

Parameters

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