src/gromacs/tables/forcetable.h

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  35 #ifndef GMX_TABLES_FORCETABLE_H
  36 #define GMX_TABLES_FORCETABLE_H
  37
  38 /*! \libinternal \file
  39  * \brief
  40  * Old routines for table generation (will eventually be replaced)
  41  *
  42  * \inlibraryapi
  43  * \author Erik Lindahl <erik.lindahl@gmail.com>
  44  * \ingroup module_tables
  45  */
  46
  47 #include <cstdio>
  48
  49 #include "gromacs/mdtypes/fcdata.h"
  50 #include "gromacs/mdtypes/forcerec.h"
  51 #include "gromacs/mdtypes/interaction_const.h"
  52 #include "gromacs/utility/real.h"
  53
  54 /*! \brief Flag to select user tables for make_tables */
  55 #define GMX_MAKETABLES_FORCEUSER  (1<<0)
  56 /*! \brief Flag to only make 1,4 pair tables for make_tables */
  57 #define GMX_MAKETABLES_14ONLY     (1<<1)
  58
  59 /*! \brief Enumerated type to describe the interaction types in a table */
  60 enum {
  61     etiCOUL,  //!< Coulomb
  62     etiLJ6,   //!< Dispersion
  63     etiLJ12,  //!< Repulsion
  64     etiNR     //!< Total number of interaction types
  65 };
  66
  67 /*! \brief Function pointer to calculate the grid contribution for coulomb/LJ
  68  *
  69  * Used to tell table_spline3_fill_ewald_lr whether it
  70  * should calculate the grid contribution for electrostatics or LJ.
  71  */
  72 typedef double (*real_space_grid_contribution_computer)(double, double);
  73
  74
  75 /*! \brief Fill tables with the Ewald long-range force interaction
  76  *
  77  * Fill tables of ntab points with spacing dr with the ewald long-range
  78  * (mesh) force.
  79  * There are three separate tables with format FDV0, F, and V.
  80  * This function interpolates the Ewald mesh potential contribution
  81  * with coefficient beta using a quadratic spline.
  82  * The force can then be interpolated linearly.
  83  *
  84  * \param table_F    Force table
  85  * \param table_V    Potential table
  86  * \param table_FDV0 Combined table optimized for SIMD loads
  87  * \param ntab       Number of points in tables
  88  * \param dx         Spacing
  89  * \param beta       Ewald splitting paramter
  90  * \param v_lr       Pointer to function calculating real-space grid contribution
  91  */
  92 void table_spline3_fill_ewald_lr(real                                 *table_F,
  93                                  real                                 *table_V,
  94                                  real                                 *table_FDV0,
  95                                  int                                   ntab,
  96                                  double                                dx,
  97                                  real                                  beta,
  98                                  real_space_grid_contribution_computer v_lr);
  99
 100 /*! \brief Compute scaling for the Ewald quadratic spline tables.
 101  *
 102  * \param ic  Pointer to interaction constant structure
 103  * \return The scaling factor
 104  */
 105 real ewald_spline3_table_scale(const interaction_const_t *ic);
 106
 107 /*! \brief Return the real space grid contribution for Ewald
 108  *
 109  *  \param beta  Ewald splitting parameter
 110  *  \param r     Distance for which to calculate the real-space contrib
 111  *  \return      Real space grid contribution for Ewald electrostatics
 112  */
 113 double v_q_ewald_lr(double beta, double r);
 114
 115 /*! \brief Return the real space grid contribution for LJ-Ewald
 116  *
 117  *  \param beta  Ewald splitting parameter
 118  *  \param r     Distance for which to calculate the real-space contrib
 119  *  \return      Real space grid contribution for Ewald Lennard-Jones interaction
 120  */
 121 double v_lj_ewald_lr(double beta, double r);
 122
 123 /*! \brief Return tables for inner loops.
 124  *
 125  * \param fp     Log file pointer
 126  * \param fr     Force record
 127  * \param fn     File name from which to read user tables
 128  * \param rtab   Largest interaction distance to tabulate
 129  * \param flags  Flags to select table settings
 130  *
 131  * \return Pointer to inner loop table structure
 132  */
 133 t_forcetable *make_tables(FILE *fp,
 134                           const t_forcerec *fr,
 135                           const char *fn, real rtab, int flags);
 136
 137 /*! \brief Return a table for bonded interactions,
 138  *
 139  * \param  fplog   Pointer to log file
 140  * \param  fn      File name
 141  * \param  angle   Type of angle: bonds 0, angles 1, dihedrals 2
 142  * \return New bonded table datatype
 143  */
 144 bondedtable_t make_bonded_table(FILE *fplog, const char *fn, int angle);
 145
 146 /*! \brief Return a table for GB calculations
 147  *
 148  * \param fr   Force record
 149  * \return     Pointer to new gb table structure
 150  */
 151 t_forcetable *make_gb_table(const t_forcerec              *fr);
 152
 153 /*! \brief Construct and return tabulated dispersion and repulsion interactions
 154  *
 155  * This table can be used to compute long-range dispersion corrections */
 156 t_forcetable *makeDispersionCorrectionTable(FILE *fp, t_forcerec *fr,
 157                                             real rtab, const char *tabfn);
 158
 159 #endif  /* GMX_TABLES_FORCETABLE_H */