ReactionField Struct Reference

Reaction Field parameters. More...

#include <reaction_field.hpp>

Inheritance diagram for ReactionField:

Collaboration diagram for ReactionField:

Public Member Functions
	ReactionField (double prefactor, double kappa, double epsilon1, double epsilon2, 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 Reaction Field pair force.
double	pair_energy (double const q1q2, double const dist) const
	Compute the Reaction Field pair energy.
Public Member Functions inherited from Coulomb::Actor< ReactionField >
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	epsilon1
	Continuum dielectric constant inside the cavity.
double	epsilon2
	Continuum dielectric constant outside the cavity.
double	r_cut
	Interaction cutoff.
double	B
	Interaction prefactor.
Public Attributes inherited from Coulomb::Actor< ReactionField >
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< ReactionField >
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

Reaction Field parameters.

Definition at line 44 of file reaction_field.hpp.

Constructor & Destructor Documentation

ReactionField()

ReactionField::ReactionField ( double  prefactor, double  kappa, double  epsilon1, double  epsilon2, double  r_cut  )

inline

Definition at line 57 of file reaction_field.hpp.

References B, epsilon1, epsilon2, kappa, Coulomb::Actor< ReactionField >::prefactor, r_cut, and Coulomb::Actor< ReactionField >::set_prefactor().

Member Function Documentation

init()

void ReactionField::init ( ) const

inline

Definition at line 88 of file reaction_field.hpp.

on_activation()

void ReactionField::on_activation ( ) const

inline

Definition at line 83 of file reaction_field.hpp.

References sanity_checks().

on_boxl_change()

void ReactionField::on_boxl_change ( ) const

inline

Definition at line 84 of file reaction_field.hpp.

on_cell_structure_change()

void ReactionField::on_cell_structure_change ( ) const

inline

Definition at line 87 of file reaction_field.hpp.

on_node_grid_change()

void ReactionField::on_node_grid_change ( ) const

inline

Definition at line 85 of file reaction_field.hpp.

on_periodicity_change()

void ReactionField::on_periodicity_change ( ) const

inline

Definition at line 86 of file reaction_field.hpp.

pair_energy()

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

inline

Compute the Reaction Field pair energy.

Parameters

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

Definition at line 110 of file reaction_field.hpp.

References B, Coulomb::Actor< ReactionField >::prefactor, and r_cut.

pair_force()

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

inline

Compute the Reaction Field 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 97 of file reaction_field.hpp.

References B, Coulomb::Actor< ReactionField >::prefactor, and r_cut.

sanity_checks()

void ReactionField::sanity_checks ( ) const

inline

Definition at line 90 of file reaction_field.hpp.

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

Referenced by on_activation().

Member Data Documentation

B

double ReactionField::B

Interaction prefactor.

Corresponds to the quantity \( 1 + B_1 \) from eq. 22 in [42].

Definition at line 56 of file reaction_field.hpp.

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

epsilon1

double ReactionField::epsilon1

Continuum dielectric constant inside the cavity.

Definition at line 48 of file reaction_field.hpp.

Referenced by ReactionField().

epsilon2

double ReactionField::epsilon2

Continuum dielectric constant outside the cavity.

Definition at line 50 of file reaction_field.hpp.

Referenced by ReactionField().

kappa

double ReactionField::kappa

Ionic strength.

Definition at line 46 of file reaction_field.hpp.

Referenced by ReactionField().

r_cut

double ReactionField::r_cut

Interaction cutoff.

Definition at line 52 of file reaction_field.hpp.

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

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

• reaction_field.hpp