Square-well potential. More...

#include <potentials.h>

Inheritance diagram for Faunus::pairpotential::SquareWell:

Collaboration diagram for Faunus::pairpotential::SquareWell:

Public Member Functions
	SquareWell (const std::string &name="squarewell")

double	operator() (const Particle &a, const Particle &b, double squared_distance, const Point &) const override
	Pair energy between two particles. More...

Public Member Functions inherited from Faunus::pairpotential::MixerPairPotentialBase
	MixerPairPotentialBase (const std::string &name=std::string(), const std::string &cite=std::string(), CombinationRuleType combination_rule=CombinationRuleType::UNDEFINED, bool isotropic=true)

void	from_json (const json &j) override

void	to_json (json &j) const override

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	extractorsFromJson (const json &j) override
	potential-specific assignment of coefficient extracting functions

void	initPairMatrices () override
	potential-specific initialization of parameter matrices

Protected Member Functions inherited from Faunus::pairpotential::MixerPairPotentialBase
void	init ()
	initialize the potential when data, e.g., atom parameters, are available

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

Protected Attributes
TPairMatrixPtr	sigma_squared

TPairMatrixPtr	epsilon

Protected Attributes inherited from Faunus::pairpotential::MixerPairPotentialBase
CombinationRuleType	combination_rule

std::shared_ptr< std::vector< CustomInteractionData > >	custom_pairs

json	json_extra_params
	pickled extra parameters like a coefficient names mapping

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

Square-well potential.

This is an attractive potential described by

\[ u(r) = -\epsilon \]

when r < , and zero otherwise.

Member Function Documentation

double Faunus::pairpotential::SquareWell::operator()	(	const Particle &	particle_a,
		const Particle &	particle_b,
		double	squared_distance,
		const Point &	b_towards_a
	)		const

inlineoverridevirtual

Pair energy between two particles.

Parameters

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