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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:

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
icPointer to interaction constant structure
generateCoulombTablesTake the spacing for Coulomb Ewald corrections into account
generateVdwTablesTake 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
numPointsNumber of points in the tables
tableScaling1/spacing, units 1/nm
betaEwald splitting parameter, units 1/nm
v_lrPointer 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
fplogPointer to log file
fnFile name
angleType 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
fpLog file pointer
icNon-bonded interaction constants
fnFile name from which to read user tables
rtabLargest interaction distance to tabulate
flagsFlags 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
betaEwald splitting parameter
rDistance 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
betaEwald splitting parameter
rDistance for which to calculate the real-space contrib
Returns
Real space grid contribution for Ewald electrostatics