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