Base for all pair-potentials. More...

#include <potentials_base.h>

Inheritance diagram for Faunus::pairpotential::PairPotential:

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

virtual void	from_json (const json &)=0

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...

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

Public Attributes
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)

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

Friends
void	from_json (const json &, PairPotential &)
	Serialize any pair potential from json.

Detailed Description

Base for all pair-potentials.

The selfEnergy functor is by default a nullptr. Coulombic potentials may change this to add a self-energy stemming from charges and dipoles. This term is important for for example Widom insertion and grand canonical Monte Carlo schemes.

Todo:: Self-energies should be handled by a separate interaction class and is stored here only to be able to retrieve them later on. The main reason for this is convenience as we in this way can register the self energy during processing of the pair potential input.

Member Function Documentation

◆ force()

Point Faunus::pairpotential::PairPotential::force	(	const Particle &	a,
		const Particle &	b,
		double	squared_distance,
		const Point &	b_towards_a
	)		const

virtual

Force on particle a due to particle b.

Calculates force on particle a due to another particle, b.

Parameters

particle_a	First particle
particle_b	Second particle
squared_distance	Squared distance, \|𝐚-𝐛\|²
b_towards_a	Distance vector 𝐛 -> 𝐚 = 𝐚 - 𝐛

Returns: Force acting on a dur to b in units of kT/Å

Parameters

particle_a	Particle a
particle_b	Particle b
squared_distance	Squared norm \|𝐚-𝐛\|²
b_towards_a	Distance vector 𝐛 -> 𝐚 = 𝐚 - 𝐛

Returns: Force on particle a due to particle b

Reimplemented in Faunus::pairpotential::CustomPairPotential, Faunus::pairpotential::Polarizability, Faunus::pairpotential::CosAttractMixed, Faunus::pairpotential::CosAttract, Faunus::pairpotential::CombinedPairPotential< T1, T2 >, Faunus::pairpotential::WeeksChandlerAndersen, Faunus::pairpotential::AshbaughHatch, and Faunus::pairpotential::LennardJones.

◆ operator()()

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

pure virtual

Pair energy between two particles.

Parameters

particle_a	First particle
particle_b	Second particle
squared_distance	Squared distance, \|𝐚-𝐛\|²
b_towards_a	Distance vector 𝐛 -> 𝐚 = 𝐚 - 𝐛

Returns: Interaction energy in units of kT

Implemented in Faunus::pairpotential::FunctorPotential, Faunus::pairpotential::DipoleDipole, Faunus::pairpotential::Coulomb, Faunus::pairpotential::CosAttract, Faunus::pairpotential::RepulsionR3, Faunus::pairpotential::SquareWell, Faunus::pairpotential::CombinedPairPotential< T1, T2 >, and Faunus::pairpotential::HardSphere.

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

src/potentials_base.h
src/potentials.cpp

Public Member Functions

Public Attributes

Protected Member Functions

Friends

Detailed Description

Member Function Documentation

◆ force()

◆ operator()()