CoulombMMM1D Struct Reference

Parameters for the MMM1D electrostatic interaction. More...

#include <mmm1d.hpp>

Inheritance diagram for CoulombMMM1D:

Collaboration diagram for CoulombMMM1D:

Public Member Functions
	CoulombMMM1D (double prefactor, double maxPWerror, double switch_rad, int tune_timings, bool tune_verbose)
Utils::Vector3d	pair_force (double q1q2, Utils::Vector3d const &d, double dist) const
	Compute the pair force.
double	pair_energy (double q1q2, Utils::Vector3d const &d, double dist) const
	Compute the pair energy.
void	tune ()
bool	is_tuned () const
void	on_activation ()
void	on_boxl_change ()
	Recalculate all box-length-dependent parameters.
void	on_node_grid_change () const
void	on_periodicity_change () const
void	on_cell_structure_change ()
void	init ()
	Recalculate all derived parameters.
void	sanity_checks () const
Public Member Functions inherited from Coulomb::Actor< CoulombMMM1D >
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	maxPWerror
	Maximal allowed pairwise error for the potential and force.
double	far_switch_radius
	Far switch radius.
int	tune_timings
bool	tune_verbose
Public Attributes inherited from Coulomb::Actor< CoulombMMM1D >
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< CoulombMMM1D >
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

Parameters for the MMM1D electrostatic interaction.

Definition at line 51 of file mmm1d.hpp.

Constructor & Destructor Documentation

CoulombMMM1D()

CoulombMMM1D::CoulombMMM1D	(	double	prefactor,
		double	maxPWerror,
		double	switch_rad,
		int	tune_timings,
		bool	tune_verbose
	)

Definition at line 133 of file mmm1d.cpp.

References far_switch_radius, maxPWerror, Coulomb::Actor< CoulombMMM1D >::prefactor, Coulomb::Actor< CoulombMMM1D >::set_prefactor(), Utils::sqr(), and tune_timings.

Member Function Documentation

init()

void CoulombMMM1D::init ( )

inline

Recalculate all derived parameters.

Definition at line 96 of file mmm1d.hpp.

is_tuned()

bool CoulombMMM1D::is_tuned ( ) const

inline

Definition at line 84 of file mmm1d.hpp.

Referenced by tune().

on_activation()

void CoulombMMM1D::on_activation ( )

inline

Definition at line 86 of file mmm1d.hpp.

References sanity_checks(), and tune().

on_boxl_change()

void CoulombMMM1D::on_boxl_change ( )

inline

Recalculate all box-length-dependent parameters.

Definition at line 91 of file mmm1d.hpp.

on_cell_structure_change()

void CoulombMMM1D::on_cell_structure_change ( )

inline

Definition at line 94 of file mmm1d.hpp.

on_node_grid_change()

void CoulombMMM1D::on_node_grid_change ( ) const

inline

Definition at line 92 of file mmm1d.hpp.

on_periodicity_change()

void CoulombMMM1D::on_periodicity_change ( ) const

inline

Definition at line 93 of file mmm1d.hpp.

pair_energy()

double CoulombMMM1D::pair_energy	(	double	q1q2,
		Utils::Vector3d const &	d,
		double	dist
	)		const

Compute the pair energy.

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 273 of file mmm1d.cpp.

References System::Leaf< Class >::get_system(), K0(), maxPWerror, mod_psi_even(), and Coulomb::Actor< CoulombMMM1D >::prefactor.

pair_force()

Utils::Vector3d CoulombMMM1D::pair_force	(	double	q1q2,
		Utils::Vector3d const &	d,
		double	dist
	)		const

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 182 of file mmm1d.cpp.

References System::Leaf< Class >::get_system(), K0(), K1(), LPK01(), maxPWerror, mod_psi_even(), mod_psi_odd(), and Coulomb::Actor< CoulombMMM1D >::prefactor.

sanity_checks()

void CoulombMMM1D::sanity_checks ( ) const

inline

Definition at line 98 of file mmm1d.hpp.

References Coulomb::Actor< CoulombMMM1D >::sanity_checks_charge_neutrality().

Referenced by on_activation().

tune()

void CoulombMMM1D::tune

(

)

Definition at line 337 of file mmm1d.cpp.

References benchmark_integration_step(), System::Leaf< Class >::get_system(), is_tuned(), Utils::sqr(), tune_timings, and tune_verbose.

Referenced by on_activation().

Member Data Documentation

far_switch_radius

double CoulombMMM1D::far_switch_radius

Far switch radius.

Represents the xy-distance at which the calculation switches from the far to the near formula.

Definition at line 61 of file mmm1d.hpp.

Referenced by CoulombMMM1D().

maxPWerror

double CoulombMMM1D::maxPWerror

Maximal allowed pairwise error for the potential and force.

This error ignores prefactors, i.e. this is for a pure lattice 1/r-sum.

Definition at line 56 of file mmm1d.hpp.

Referenced by CoulombMMM1D(), pair_energy(), and pair_force().

tune_timings

int CoulombMMM1D::tune_timings

Definition at line 62 of file mmm1d.hpp.

Referenced by CoulombMMM1D(), and tune().

tune_verbose

bool CoulombMMM1D::tune_verbose

Definition at line 63 of file mmm1d.hpp.

Referenced by tune().

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

• mmm1d.hpp
• mmm-modpsi.cpp
• mmm1d.cpp