src/gromacs/tables/forcetable.h

   1 /*
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  35 #ifndef GMX_TABLES_FORCETABLE_H
  36 #define GMX_TABLES_FORCETABLE_H
  37
  38 #include <cstdio>
  39
  40 #include "gromacs/mdtypes/fcdata.h"
  41 #include "gromacs/mdtypes/forcerec.h"
  42 #include "gromacs/mdtypes/interaction_const.h"
  43 #include "gromacs/utility/real.h"
  44
  45 #define GMX_MAKETABLES_FORCEUSER  (1<<0)
  46 #define GMX_MAKETABLES_14ONLY     (1<<1)
  47
  48 /* Index in the tables that says which function to use */
  49 enum {
  50     etiCOUL, etiLJ6, etiLJ12, etiNR
  51 };
  52
  53 typedef double (*real_space_grid_contribution_computer)(double, double);
  54 /* Function pointer used to tell table_spline3_fill_ewald_lr whether it
  55  * should calculate the grid contribution for electrostatics or LJ.
  56  */
  57
  58 void table_spline3_fill_ewald_lr(real                                 *table_F,
  59                                  real                                 *table_V,
  60                                  real                                 *table_FDV0,
  61                                  int                                   ntab,
  62                                  double                                dx,
  63                                  real                                  beta,
  64                                  real_space_grid_contribution_computer v_lr);
  65 /* Fill tables of ntab points with spacing dr with the ewald long-range
  66  * (mesh) force.
  67  * There are three separate tables with format FDV0, F, and V.
  68  * This function interpolates the Ewald mesh potential contribution
  69  * with coefficient beta using a quadratic spline.
  70  * The force can then be interpolated linearly.
  71  */
  72
  73 real ewald_spline3_table_scale(const interaction_const_t *ic);
  74 /* Return the scaling for the Ewald quadratic spline tables. */
  75
  76 double v_q_ewald_lr(double beta, double r);
  77 /* Return the real space grid contribution for Ewald*/
  78
  79 double v_lj_ewald_lr(double beta, double r);
  80 /* Return the real space grid contribution for LJ-Ewald*/
  81
  82 t_forcetable *make_tables(FILE *fp,
  83                           const t_forcerec *fr,
  84                           const char *fn, real rtab, int flags);
  85 /* Return tables for inner loops. */
  86
  87 bondedtable_t make_bonded_table(FILE *fplog, const char *fn, int angle);
  88 /* Return a table for bonded interactions,
  89  * angle should be: bonds 0, angles 1, dihedrals 2
  90  */
  91
  92 /* Return a table for GB calculations */
  93 t_forcetable *make_gb_table(const t_forcerec              *fr);
  94
  95 /*! \brief Construct and return tabulated dispersion and repulsion interactions
  96  *
  97  * This table can be used to compute long-range dispersion corrections */
  98 t_forcetable *makeDispersionCorrectionTable(FILE *fp, t_forcerec *fr,
  99                                             real rtab, const char *tabfn);
 100
 101 #endif  /* GMX_TABLES_FORCETABLE_H */