forcetable.h File Reference

#include <cstdio>
#include <memory>
#include "gromacs/mdtypes/fcdata.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/mdtypes/interaction_const.h"
#include "gromacs/utility/real.h"

Include dependency graph for forcetable.h:

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Description

Old routines for table generation (will eventually be replaced)

Author

Erik Lindahl erik..nosp@m.lind.nosp@m.ahl@g.nosp@m.mail.nosp@m..com

Macros
#define	GMX_MAKETABLES_FORCEUSER   (1 << 0)
	Flag to select user tables for make_tables.
#define	GMX_MAKETABLES_14ONLY   (1 << 1)
	Flag to only make 1,4 pair tables for make_tables.

Typedefs
typedef double(*	real_space_grid_contribution_computer )(double, double)
	Function pointer to calculate the grid contribution for coulomb/LJ. More...

Enumerations
enum	{ etiCOUL, etiLJ6, etiLJ12, etiNR }
	Enumerated type to describe the interaction types in a table. More...

Functions
EwaldCorrectionTables	generateEwaldCorrectionTables (int numPoints, double tableScaling, real beta, real_space_grid_contribution_computer v_lr)
	Construct tables with the Ewald long-range force interaction. More...
real	ewald_spline3_table_scale (const interaction_const_t &ic, bool generateCoulombTables, bool generateVdwTables)
	Compute scaling for the Ewald quadratic spline tables. More...
double	v_q_ewald_lr (double beta, double r)
	Return the real space grid contribution for Ewald. More...
double	v_lj_ewald_lr (double beta, double r)
	Return the real space grid contribution for LJ-Ewald. More...
t_forcetable *	make_tables (FILE *fp, const interaction_const_t *ic, const char *fn, real rtab, int flags)
	Return tables for inner loops. More...
bondedtable_t	make_bonded_table (FILE *fplog, const char *fn, int angle)
	Return a table for bonded interactions,. More...
std::unique_ptr< t_forcetable >	makeDispersionCorrectionTable (FILE *fp, const interaction_const_t *ic, real rtab, const char *tabfn)
	Construct and return tabulated dispersion and repulsion interactions. More...

Typedef Documentation

typedef double(* real_space_grid_contribution_computer)(double, double)

Function pointer to calculate the grid contribution for coulomb/LJ.

Used to tell table_spline3_fill_ewald_lr whether it should calculate the grid contribution for electrostatics or LJ.

Enumeration Type Documentation

anonymous enum

Enumerated type to describe the interaction types in a table.

Enumerator
etiCOUL	Coulomb.
etiLJ6	Dispersion.
etiLJ12	Repulsion.
etiNR	Total number of interaction types.

Function Documentation

real ewald_spline3_table_scale	(	const interaction_const_t &	ic,
		bool	generateCoulombTables,
		bool	generateVdwTables
	)

Compute scaling for the Ewald quadratic spline tables.

Parameters

ic	Pointer to interaction constant structure
generateCoulombTables	Take the spacing for Coulomb Ewald corrections into account
generateVdwTables	Take the spacing for Van der Waals Ewald corrections into account

Returns

The scaling factor in units 1/nm

EwaldCorrectionTables generateEwaldCorrectionTables	(	int	numPoints,
		double	tableScaling,
		real	beta,
		real_space_grid_contribution_computer	v_lr
	)

Construct tables with the Ewald long-range force interaction.

Creates and fills tables of numPoints points with the spacing set to 1/tableScaling with the Ewald long-range (mesh) force. There are three separate tables with format F, V, FDV0. This function interpolates the Ewald mesh potential contribution with coefficient beta using a quadratic spline. The force is then be interpolated linearly.

Parameters

numPoints	Number of points in the tables
tableScaling	1/spacing, units 1/nm
beta	Ewald splitting parameter, units 1/nm
v_lr	Pointer to function calculating real-space grid contribution

Returns

a set of Ewald correction tables

bondedtable_t make_bonded_table	(	FILE *	fplog,
		const char *	fn,
		int	angle
	)

Return a table for bonded interactions,.

Parameters

fplog	Pointer to log file
fn	File name
angle	Type of angle: bonds 0, angles 1, dihedrals 2

Returns

New bonded table datatype

t_forcetable* make_tables	(	FILE *	fp,
		const interaction_const_t *	ic,
		const char *	fn,
		real	rtab,
		int	flags
	)

Return tables for inner loops.

Parameters

fp	Log file pointer
ic	Non-bonded interaction constants
fn	File name from which to read user tables
rtab	Largest interaction distance to tabulate
flags	Flags to select table settings

Returns

Pointer to inner loop table structure

std::unique_ptr<t_forcetable> makeDispersionCorrectionTable	(	FILE *	fp,
		const interaction_const_t *	ic,
		real	rtab,
		const char *	tabfn
	)

Construct and return tabulated dispersion and repulsion interactions.

This table can be used to compute long-range dispersion corrections. Returns pointer owning nothing when tabfn=nullptr.

double v_lj_ewald_lr	(	double	beta,
		double	r
	)

Return the real space grid contribution for LJ-Ewald.

Parameters

beta	Ewald splitting parameter
r	Distance for which to calculate the real-space contrib

Returns

Real space grid contribution for Ewald Lennard-Jones interaction

double v_q_ewald_lr	(	double	beta,
		double	r
	)

Return the real space grid contribution for Ewald.

Parameters

beta	Ewald splitting parameter
r	Distance for which to calculate the real-space contrib

Returns

Real space grid contribution for Ewald electrostatics