Cosine attraction using combination rules (Eq. More...

#include <potentials.h>

Inheritance diagram for Faunus::pairpotential::CosAttractMixed:

Collaboration diagram for Faunus::pairpotential::CosAttractMixed:

Public Member Functions
	CosAttractMixed (const std::string &name="cos2", const std::string &cite="doi:10/chqzjk"s, CombinationRuleType combination_rule=CombinationRuleType::LORENTZ_BERTHELOT)

double	cutOffSquared (AtomData::index_type id1, AtomData::index_type id2) const
	(r_c+w_c)^2

Point	force (const Particle &a, const 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 &a, const Particle &b, const 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...

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)

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 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

Detailed Description

Cosine attraction using combination rules (Eq.

4 in doi:10/chqzjk)

This will collect rc, wc, and eps from the atom topology and mix using arbitrary combination rules. EPSILON is used to mix the energy, eps. SIGMA is used to mix distances, rc and wc.

Member Function Documentation

◆ force()

Point Faunus::pairpotential::CosAttractMixed::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.

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

src/potentials.h
src/potentials.cpp

Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ force()