DebyeHueckel Struct Reference

Debye-Hückel parameters. More...

#include <debye_hueckel.hpp>

Inheritance diagram for DebyeHueckel:

Collaboration diagram for DebyeHueckel:

Public Member Functions
	DebyeHueckel (double prefactor, double kappa, double r_cut)
void	on_activation () const
void	on_boxl_change () const
void	on_node_grid_change () const
void	on_periodicity_change () const
void	on_cell_structure_change () const
void	init () const
void	sanity_checks () const
Utils::Vector3d	pair_force (double const q1q2, Utils::Vector3d const &d, double const dist) const
	Compute the pair force.
double	pair_energy (double const q1q2, double const dist) const
	Compute the pair energy.
Public Member Functions inherited from Coulomb::Actor< DebyeHueckel >
void	set_prefactor (double new_prefactor)
void	sanity_checks_charge_neutrality () const
Public Member Functions inherited from System::Leaf< Class >
void	bind_system (std::shared_ptr< System > const &system)
void	detach_system (std::shared_ptr< System > const &system)

Public Attributes
double	kappa
	Ionic strength.
double	r_cut
	Interaction cutoff.
Public Attributes inherited from Coulomb::Actor< DebyeHueckel >
double	prefactor
	Electrostatics prefactor.
double	charge_neutrality_tolerance
	Relative tolerance for the charge excess during neutrality checks.

Additional Inherited Members
Static Public Attributes inherited from Coulomb::Actor< DebyeHueckel >
static auto constexpr	charge_neutrality_tolerance_default
Protected Member Functions inherited from System::Leaf< Class >
auto &	get_system ()
auto &	get_system () const
Protected Attributes inherited from System::Leaf< Class >
std::weak_ptr< System >	m_system

Detailed Description

Debye-Hückel parameters.

Definition at line 44 of file debye_hueckel.hpp.

Constructor & Destructor Documentation

DebyeHueckel()

DebyeHueckel::DebyeHueckel ( double  prefactor, double  kappa, double  r_cut  )

inline

Definition at line 50 of file debye_hueckel.hpp.

References kappa, Coulomb::Actor< DebyeHueckel >::prefactor, r_cut, and Coulomb::Actor< DebyeHueckel >::set_prefactor().

Member Function Documentation

init()

void DebyeHueckel::init ( ) const

inline

Definition at line 68 of file debye_hueckel.hpp.

on_activation()

void DebyeHueckel::on_activation ( ) const

inline

Definition at line 63 of file debye_hueckel.hpp.

References sanity_checks().

on_boxl_change()

void DebyeHueckel::on_boxl_change ( ) const

inline

Definition at line 64 of file debye_hueckel.hpp.

on_cell_structure_change()

void DebyeHueckel::on_cell_structure_change ( ) const

inline

Definition at line 67 of file debye_hueckel.hpp.

on_node_grid_change()

void DebyeHueckel::on_node_grid_change ( ) const

inline

Definition at line 65 of file debye_hueckel.hpp.

on_periodicity_change()

void DebyeHueckel::on_periodicity_change ( ) const

inline

Definition at line 66 of file debye_hueckel.hpp.

pair_energy()

double DebyeHueckel::pair_energy ( double const  q1q2, double const  dist  ) const

inline

Compute the pair energy.

Parameters

q1q2	Product of the charges on p1 and p2.
dist	Distance between p1 and p2.

Definition at line 95 of file debye_hueckel.hpp.

References kappa, Coulomb::Actor< DebyeHueckel >::prefactor, and r_cut.

pair_force()

Utils::Vector3d DebyeHueckel::pair_force ( double const  q1q2, Utils::Vector3d const &  d, double const  dist  ) const

inline

Compute the pair force.

Parameters

[in]	q1q2	Product of the charges on p1 and p2.
[in]	d	Vector pointing from p1 to p2.
[in]	dist	Distance between p1 and p2.

Definition at line 77 of file debye_hueckel.hpp.

References kappa, Coulomb::Actor< DebyeHueckel >::prefactor, and r_cut.

sanity_checks()

void DebyeHueckel::sanity_checks ( ) const

inline

Definition at line 70 of file debye_hueckel.hpp.

References Coulomb::Actor< DebyeHueckel >::sanity_checks_charge_neutrality().

Referenced by on_activation().

Member Data Documentation

kappa

double DebyeHueckel::kappa

Ionic strength.

Definition at line 46 of file debye_hueckel.hpp.

Referenced by DebyeHueckel(), pair_energy(), and pair_force().

r_cut

double DebyeHueckel::r_cut

Interaction cutoff.

Definition at line 48 of file debye_hueckel.hpp.

Referenced by DebyeHueckel(), pair_energy(), and pair_force().

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The documentation for this struct was generated from the following file:

• debye_hueckel.hpp