Parameters for the DLC method. More...

#include <dlc.hpp>

Public Member Functions
	dlc_data (double maxPWerror, double gap_size, double far_cut)

Public Attributes
double	maxPWerror
	maximal pairwise error of 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.

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

Detailed Description

Parameters for the DLC method.

Definition at line 47 of file dlc.hpp.

Constructor & Destructor Documentation

◆ dlc_data()

dlc_data::dlc_data	(	double	maxPWerror,
		double	gap_size,
		double	far_cut
	)

Definition at line 490 of file dlc.cpp.

References far_calculated, far_cut, gap_size, and maxPWerror.

Member Data Documentation

◆ box_h

double dlc_data::box_h

Up to where particles can be found.

Definition at line 59 of file dlc.hpp.

Referenced by DipolarLayerCorrection::recalc_box_h().

◆ far_calculated

bool dlc_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 71 of file dlc.hpp.

Referenced by dlc_data(), and DipolarLayerCorrection::recalc_far_cut().

◆ far_cut

double dlc_data::far_cut

Cutoff of the exponential sum.

Since in all other MMM methods this is the far formula, we call it here the same, although in the ELC context it does not make much sense.

Definition at line 65 of file dlc.hpp.

Referenced by DipolarLayerCorrection::add_force_corrections(), dlc_data(), DipolarLayerCorrection::energy_correction(), and DipolarLayerCorrection::recalc_far_cut().

◆ gap_size

double dlc_data::gap_size

Size of the empty gap.

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

Definition at line 56 of file dlc.hpp.

Referenced by dlc_data(), and DipolarLayerCorrection::recalc_box_h().

◆ maxPWerror

double dlc_data::maxPWerror

maximal pairwise error of the potential and force

Definition at line 51 of file dlc.hpp.

Referenced by dlc_data().

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

Public Member Functions

Public Attributes