Parameters for the ELC method. More...

#include <elc.hpp>

Public Member Functions
	elc_data (double maxPWerror, double gap_size, double far_cut, bool neutralize, double delta_top, double delta_bot, bool const_pot, double pot_diff)

template<typename Kernel >
void	dielectric_layers_contribution (CoulombP3M const &, BoxGeometry const &box_geo, Utils::Vector3d const &pos1, Utils::Vector3d const &pos2, double q1q2, Kernel &&kernel) const
	pairwise contributions from the lowest and top layers

double	dielectric_layers_self_energy (CoulombP3M const &p3m, BoxGeometry const &box_geo, ParticleRange const &particles) const
	self energies of top and bottom layers with their virtual images

void	dielectric_layers_self_forces (CoulombP3M const &p3m, BoxGeometry const &box_geo, ParticleRange const &particles) const
	forces of particles in border layers with themselves

Public Attributes
double	maxPWerror
	Maximal allowed pairwise error for the potential and force.

double	gap_size
	Size of the empty gap.

double	box_h
	Up to where particles can be found.

double	far_cut
	Cutoff of the exponential sum.

double	far_cut2
	Squared value of far_cut.

bool	far_calculated
	Flag whether far_cut was set by the user, or calculated by ESPResSo.

bool	dielectric_contrast_on
	Flag whether there is any dielectric contrast in the system.

bool	const_pot
	Flag whether a constant potential difference is applied.

bool	neutralize
	Flag whether the box is neutralized by a homogeneous background.

double	delta_mid_top
	dielectric contrast in the upper part of the simulation cell.

double	delta_mid_bot
	dielectric contrast in the lower part of the simulation cell.

double	pot_diff
	Constant potential difference.

double	space_layer
	Layer around the dielectric contrast in which we trick around.

double	space_box
	The space that is finally left.

Detailed Description

Parameters for the ELC method.

Definition at line 63 of file elc.hpp.

Constructor & Destructor Documentation

◆ elc_data()

elc_data::elc_data	(	double	maxPWerror,
		double	gap_size,
		double	far_cut,
		bool	neutralize,
		double	delta_top,
		double	delta_bot,
		bool	const_pot,
		double	pot_diff
	)

Definition at line 1056 of file elc.cpp.

References const_pot, delta_mid_bot, delta_mid_top, dielectric_contrast_on, far_calculated, far_cut, gap_size, maxPWerror, and ROUND_ERROR_PREC.

Member Function Documentation

◆ dielectric_layers_contribution()

template<typename Kernel >

void elc_data::dielectric_layers_contribution	(	CoulombP3M const &	,
		BoxGeometry const &	box_geo,
		Utils::Vector3d const &	pos1,
		Utils::Vector3d const &	pos2,
		double	q1q2,
		Kernel &&	kernel
	)		const

inline

pairwise contributions from the lowest and top layers

Definition at line 120 of file elc.hpp.

References box_h, delta_mid_bot, delta_mid_top, BoxGeometry::get_mi_vector(), and space_layer.

Referenced by ElectrostaticLayerCorrection::add_pair_force_corrections(), dielectric_layers_self_energy(), dielectric_layers_self_forces(), and ElectrostaticLayerCorrection::pair_energy_correction().

◆ dielectric_layers_self_energy()

double elc_data::dielectric_layers_self_energy	(	CoulombP3M const &	p3m,
		BoxGeometry const &	box_geo,
		ParticleRange const &	particles
	)		const

inline

self energies of top and bottom layers with their virtual images

Definition at line 139 of file elc.hpp.

References dielectric_layers_contribution(), and Utils::sqr().

Referenced by ElectrostaticLayerCorrection::long_range_energy().

◆ dielectric_layers_self_forces()

void elc_data::dielectric_layers_self_forces	(	CoulombP3M const &	p3m,
		BoxGeometry const &	box_geo,
		ParticleRange const &	particles
	)		const

inline

forces of particles in border layers with themselves

Definition at line 154 of file elc.hpp.

References dielectric_layers_contribution(), and Utils::sqr().

Referenced by ElectrostaticLayerCorrection::add_long_range_forces().

Member Data Documentation

◆ box_h

double elc_data::box_h

Up to where particles can be found.

Definition at line 78 of file elc.hpp.

Referenced by charge_assign(), dielectric_layers_contribution(), modify_p3m_sums(), setup_PoQ(), and setup_PQ().

◆ const_pot

bool elc_data::const_pot

Flag whether a constant potential difference is applied.

Definition at line 96 of file elc.hpp.

Referenced by elc_data().

◆ delta_mid_bot

double elc_data::delta_mid_bot

dielectric contrast in the lower part of the simulation cell.

Definition at line 109 of file elc.hpp.

Referenced by charge_assign(), dielectric_layers_contribution(), elc_data(), modify_p3m_sums(), setup_PoQ(), and setup_PQ().

◆ delta_mid_top

double elc_data::delta_mid_top

dielectric contrast in the upper part of the simulation cell.

Definition at line 107 of file elc.hpp.

Referenced by charge_assign(), dielectric_layers_contribution(), elc_data(), modify_p3m_sums(), setup_PoQ(), and setup_PQ().

◆ dielectric_contrast_on

bool elc_data::dielectric_contrast_on

Flag whether there is any dielectric contrast in the system.

Definition at line 94 of file elc.hpp.

Referenced by ElectrostaticLayerCorrection::add_long_range_forces(), ElectrostaticLayerCorrection::add_pair_force_corrections(), elc_data(), ElectrostaticLayerCorrection::long_range_energy(), ElectrostaticLayerCorrection::on_activation(), ElectrostaticLayerCorrection::on_cell_structure_change(), ElectrostaticLayerCorrection::pair_energy_correction(), setup_PoQ(), setup_PQ(), and ElectrostaticLayerCorrection::veto_r_cut().

◆ far_calculated

bool elc_data::far_calculated

Flag whether far_cut was set by the user, or calculated by ESPResSo.

In the latter case, the cutoff will be adapted if important parameters, such as the box dimensions, change.

Definition at line 91 of file elc.hpp.

Referenced by elc_data().

◆ far_cut

double elc_data::far_cut

Cutoff of the exponential sum.

Since in all other MMM methods this is the far formula, it is given the same name here.

Definition at line 84 of file elc.hpp.

Referenced by elc_data().

◆ far_cut2

double elc_data::far_cut2

Squared value of far_cut.

Definition at line 86 of file elc.hpp.

◆ gap_size

double elc_data::gap_size

Size of the empty gap.

Note that ELC relies on the user to make sure that this condition is fulfilled.

Definition at line 76 of file elc.hpp.

Referenced by elc_data(), and ElectrostaticLayerCorrection::veto_r_cut().

◆ maxPWerror

double elc_data::maxPWerror

Maximal allowed pairwise error for the potential and force.

Note that this counts for the plain 1/r contribution alone, without the prefactor and the charge prefactor.

Definition at line 72 of file elc.hpp.

Referenced by elc_data().

◆ neutralize

bool elc_data::neutralize

Flag whether the box is neutralized by a homogeneous background.

If true, use a homogeneous neutralizing background for non-neutral systems. Unlike the 3D case, this background adds an additional force pointing towards the system center, and the gap size enters into the value of the forces, so be careful with this.

Definition at line 104 of file elc.hpp.

◆ pot_diff

double elc_data::pot_diff

Constant potential difference.

Definition at line 111 of file elc.hpp.

◆ space_box

double elc_data::space_box

The space that is finally left.

Definition at line 116 of file elc.hpp.

◆ space_layer

double elc_data::space_layer

Layer around the dielectric contrast in which we trick around.

Definition at line 114 of file elc.hpp.

Referenced by charge_assign(), dielectric_layers_contribution(), modify_p3m_sums(), setup_PoQ(), and setup_PQ().

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

Public Member Functions

Public Attributes

Detailed Description

Constructor & Destructor Documentation

◆ elc_data()

Member Function Documentation

◆ dielectric_layers_contribution()

◆ dielectric_layers_self_energy()

◆ dielectric_layers_self_forces()

Member Data Documentation

◆ box_h

◆ const_pot

◆ delta_mid_bot

◆ delta_mid_top

◆ dielectric_contrast_on

◆ far_calculated

◆ far_cut

◆ far_cut2

◆ gap_size

◆ maxPWerror

◆ neutralize

◆ pot_diff

◆ space_box

◆ space_layer