Faunus::pairpotential::LennardJones Class Reference

Lennard-Jones potential with an arbitrary combination rule. More...

#include <potentials.h>

Inheritance diagram for Faunus::pairpotential::LennardJones:

Collaboration diagram for Faunus::pairpotential::LennardJones:

Public Member Functions
	LennardJones (const std::string &name="lennardjones", const std::string &cite=std::string(), CombinationRuleType combination_rule=CombinationRuleType::LORENTZ_BERTHELOT)
Point	force (const Particle &particle_a, const Particle &particle_b, double squared_distance, const Point &b_towards_a) const override
	Force on particle a due to particle b. More...
double	operator() (const Particle &particle_a, const Particle &particle_b, double squared_distance, [[maybe_unused]] const Point &b_towards_a) const override
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 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...

Protected Member Functions
void	initPairMatrices () override
	potential-specific initialization of parameter matrices
void	extractorsFromJson (const json &j) override
	potential-specific assignment of coefficient extracting functions
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_quadruple
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

Lennard-Jones potential with an arbitrary combination rule.

Note

Mixing data is shared upon copying

Member Function Documentation

force()

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

inlineoverridevirtual

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 from Faunus::pairpotential::PairPotential.

Reimplemented in Faunus::pairpotential::WeeksChandlerAndersen.

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

• src/potentials.h
• src/potentials.cpp