DLC_struct Struct Reference

parameters for the MDLC method More...

#include <mdlc_correction.h>

Data Fields
double	maxPWerror
	maximal pairwise error of the potential and force
double	far_cut
	the cutoff of the exponential sum.
double	gap_size
	size of the empty gap.
int	far_calculated
	whether the cutoff was set by the user, or calculated by Espresso.
double	h
	up to where particles can be found

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Detailed Description

parameters for the MDLC method

Definition at line 45 of file mdlc_correction.h.

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Field Documentation

int DLC_struct::far_calculated

whether the cutoff 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 60 of file mdlc_correction.h.

Referenced by mdlc_set_params().

double DLC_struct::far_cut

the 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 52 of file mdlc_correction.h.

Referenced by add_mdlc_energy_corrections(), add_mdlc_force_corrections(), mdlc_set_params(), mdlc_tune(), and tclprint_to_result_MDLC().

double DLC_struct::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 56 of file mdlc_correction.h.

Referenced by mdlc_set_params(), and tclprint_to_result_MDLC().

double DLC_struct::h

up to where particles can be found

Definition at line 63 of file mdlc_correction.h.

Referenced by mdlc_set_params(), and mdlc_tune().

double DLC_struct::maxPWerror

maximal pairwise error of the potential and force

Definition at line 47 of file mdlc_correction.h.

Referenced by mdlc_set_params(), and tclprint_to_result_MDLC().

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

• mdlc_correction.h