config.hpp File Reference

This file contains the defaults for ESPResSo. More...

#include "config/config-features.hpp"

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Macros
#define	OMPI_SKIP_MPICXX
#define	MPICH_SKIP_MPICXX
#define	P3M_MESHOFF   0.5
	P3M: Default for offset of first mesh point from the origin (left down corner of the simulation box).
#define	P3M_BRILLOUIN   0
	P3M: Number of Brillouin zones taken into account in the calculation of the optimal influence function (aliasing sums).
#define	USE_ERFC_APPROXIMATION   1
	Whether to use the approximation of Abramowitz/Stegun [1] Utils::AS_erfc_part() for \(\exp(d^2) \mathrm{erfc}(d)\), or the C function std::erfc() in P3M and Ewald summation.
#define	ROUND_ERROR_PREC   1.0e-14
	Precision for capture of round off errors.
#define	TINY_SIN_VALUE   1e-10
	Tiny angle cutoff for sinus calculations.
#define	TINY_COS_VALUE   0.9999999999
	Tiny angle cutoff for cosine calculations.
#define	TINY_LENGTH_VALUE   0.0001
	Tiny length cutoff.
#define	TINY_OIF_ELASTICITY_COEFFICIENT   1e-10
	Tiny oif elasticity cutoff.
#define	SHAKE_MAX_ITERATIONS   1000
	Maximal number of iterations in the RATTLE algorithm before it bails out.
#define	MAX_OBJECTS_IN_FLUID   10000
	Maximal number of objects in the object-in-fluid framework.

Detailed Description

This file contains the defaults for ESPResSo.

To modify them, add an appropriate line in myconfig.hpp. To find a list of features that can be compiled into ESPResSo, refer to myconfig-sample.hpp or to the documentation of the features.

Definition in file config.hpp.

Macro Definition Documentation

MAX_OBJECTS_IN_FLUID

#define MAX_OBJECTS_IN_FLUID   10000

Maximal number of objects in the object-in-fluid framework.

Definition at line 93 of file config.hpp.

MPICH_SKIP_MPICXX

#define MPICH_SKIP_MPICXX

Definition at line 37 of file config.hpp.

OMPI_SKIP_MPICXX

#define OMPI_SKIP_MPICXX

Definition at line 34 of file config.hpp.

P3M_BRILLOUIN

#define P3M_BRILLOUIN   0

P3M: Number of Brillouin zones taken into account in the calculation of the optimal influence function (aliasing sums).

Definition at line 53 of file config.hpp.

P3M_MESHOFF

#define P3M_MESHOFF   0.5

P3M: Default for offset of first mesh point from the origin (left down corner of the simulation box).

Definition at line 46 of file config.hpp.

ROUND_ERROR_PREC

#define ROUND_ERROR_PREC   1.0e-14

Precision for capture of round off errors.

Definition at line 66 of file config.hpp.

SHAKE_MAX_ITERATIONS

#define SHAKE_MAX_ITERATIONS   1000

Maximal number of iterations in the RATTLE algorithm before it bails out.

Definition at line 88 of file config.hpp.

TINY_COS_VALUE

#define TINY_COS_VALUE   0.9999999999

Tiny angle cutoff for cosine calculations.

Definition at line 75 of file config.hpp.

TINY_LENGTH_VALUE

#define TINY_LENGTH_VALUE   0.0001

Tiny length cutoff.

Definition at line 79 of file config.hpp.

TINY_OIF_ELASTICITY_COEFFICIENT

#define TINY_OIF_ELASTICITY_COEFFICIENT   1e-10

Tiny oif elasticity cutoff.

Definition at line 83 of file config.hpp.

TINY_SIN_VALUE

#define TINY_SIN_VALUE   1e-10

Tiny angle cutoff for sinus calculations.

Definition at line 71 of file config.hpp.

USE_ERFC_APPROXIMATION

#define USE_ERFC_APPROXIMATION   1

Whether to use the approximation of Abramowitz/Stegun [1] Utils::AS_erfc_part() for \(\exp(d^2) \mathrm{erfc}(d)\), or the C function std::erfc() in P3M and Ewald summation.

Definition at line 61 of file config.hpp.