src/gromacs/mdlib/forcerec.h

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  37 #ifndef GMX_MDLIB_FORCEREC_H
  38 #define GMX_MDLIB_FORCEREC_H
  39
  40 #include "gromacs/mdlib/force_flags.h"
  41 #include "gromacs/mdlib/genborn.h"
  42 #include "gromacs/mdlib/tgroup.h"
  43 #include "gromacs/mdlib/vsite.h"
  44 #include "gromacs/mdtypes/forcerec.h"
  45 #include "gromacs/timing/wallcycle.h"
  46
  47 struct gmx_device_info_t;
  48 struct t_commrec;
  49 struct t_fcdata;
  50 struct t_filenm;
  51
  52 namespace gmx
  53 {
  54 class MDLogger;
  55 }
  56
  57 /*! \brief Create a new forcerec structure */
  58 t_forcerec *mk_forcerec(void);
  59
  60 /*! \brief Print the contents of the forcerec to a file
  61  *
  62  * \param[in] fplog The log file to print to
  63  * \param[in] fr    The forcerec structure
  64  */
  65 void pr_forcerec(FILE *fplog, t_forcerec *fr);
  66
  67 /*! \brief Set the number of charge groups and atoms.
  68  *
  69  * The force calculation needs information on which atoms it
  70  * should do work.
  71  * \param[inout] fr                  The forcerec
  72  * \param[in]    ncg_home            Number of charge groups on this processor
  73  * \param[in]    ncg_force           Number of charge groups to compute force on
  74  * \param[in]    natoms_force        Number of atoms to compute force on
  75  * \param[in]    natoms_force_constr Number of atoms involved in constraints
  76  * \param[in]    natoms_f_novirsum   Number of atoms for which
  77  *                                   force is to be compute but no virial
  78  */
  79 void
  80 forcerec_set_ranges(t_forcerec *fr,
  81                     int ncg_home, int ncg_force,
  82                     int natoms_force,
  83                     int natoms_force_constr, int natoms_f_novirsum);
  84
  85 /*! \brief Initiate table constants
  86  *
  87  * Initializes the tables in the interaction constant data structure.
  88  * \param[in] fp   File for debugging output
  89  * \param[in] ic   Structure holding the table constant
  90  * \param[in] rtab The additional distance to add to tables
  91  */
  92 void init_interaction_const_tables(FILE                   *fp,
  93                                    interaction_const_t    *ic,
  94                                    real                    rtab);
  95
  96 /*! \brief Initialize forcerec structure.
  97  *
  98  * The Force rec struct must be created with mk_forcerec.
  99  * \param[in]  fplog       File for printing
 100  * \param[in]  mdlog       File for printing
 101  * \param[out] fr          The forcerec
 102  * \param[in]  fcd         Force constant data
 103  * \param[in]  ir          Inputrec structure
 104  * \param[in]  mtop        Molecular topology
 105  * \param[in]  cr          Communication structures
 106  * \param[in]  box         Simulation box
 107  * \param[in]  tabfn       Table potential file for non-bonded interactions
 108  * \param[in]  tabpfn      Table potential file for pair interactions
 109  * \param[in]  tabbfnm     Table potential files for bonded interactions
 110  * \param[in]  deviceInfo  Info about GPU device to use for short-ranged work
 111  * \param[in]  bNoSolvOpt  Do not use solvent optimization
 112  * \param[in]  print_force Print forces for atoms with force >= print_force
 113  */
 114 void init_forcerec(FILE                    *fplog,
 115                    const gmx::MDLogger     &mdlog,
 116                    t_forcerec              *fr,
 117                    t_fcdata                *fcd,
 118                    const t_inputrec        *ir,
 119                    const gmx_mtop_t        *mtop,
 120                    const t_commrec         *cr,
 121                    matrix                   box,
 122                    const char              *tabfn,
 123                    const char              *tabpfn,
 124                    const t_filenm          *tabbfnm,
 125                    const gmx_device_info_t *deviceInfo,
 126                    gmx_bool                 bNoSolvOpt,
 127                    real                     print_force);
 128
 129 /*! \brief Divide exclusions over threads
 130  *
 131  * Set the exclusion load for the local exclusions and possibly threads
 132  * \param[out] fr  The force record
 133  * \param[in]  top The topology
 134  */
 135 void forcerec_set_excl_load(t_forcerec           *fr,
 136                             const gmx_localtop_t *top);
 137
 138 /*! \brief Update parameters dependent on box
 139  *
 140  * Updates parameters in the forcerec that are time dependent
 141  * \param[out] fr  The force record
 142  * \param[in]  box The simulation box
 143  */
 144 void update_forcerec(t_forcerec *fr, matrix box);
 145
 146 #endif