src/gromacs/mdlib/forcerec.h

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  38 #ifndef GMX_MDLIB_FORCEREC_H
  39 #define GMX_MDLIB_FORCEREC_H
  40
  41 #include "gromacs/mdlib/force_flags.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 #include "gromacs/utility/arrayref.h"
  47
  48 struct gmx_device_info_t;
  49 struct gmx_hw_info_t;
  50 struct t_commrec;
  51 struct t_fcdata;
  52 struct t_filenm;
  53 struct t_inputrec;
  54 struct gmx_gpu_info_t;
  55 struct gmx_wallcycle;
  56
  57 namespace gmx
  58 {
  59 class MDLogger;
  60 class PhysicalNodeCommunicator;
  61 } // namespace gmx
  62
  63 /*! \brief Print the contents of the forcerec to a file
  64  *
  65  * \param[in] fplog The log file to print to
  66  * \param[in] fr    The forcerec structure
  67  */
  68 void pr_forcerec(FILE* fplog, t_forcerec* fr);
  69
  70 /*! \brief Set the number of charge groups and atoms.
  71  *
  72  * The force calculation needs information on which atoms it
  73  * should do work.
  74  * \param[inout] fr                  The forcerec
  75  * \param[in]    natoms_force        Number of atoms to compute force on
  76  * \param[in]    natoms_force_constr Number of atoms involved in constraints
  77  * \param[in]    natoms_f_novirsum   Number of atoms for which
  78  *                                   force is to be compute but no virial
  79  */
  80 void forcerec_set_ranges(t_forcerec* fr, int natoms_force, int natoms_force_constr, int natoms_f_novirsum);
  81
  82 /*! \brief Initiate table constants
  83  *
  84  * Initializes the tables in the interaction constant data structure.
  85  * \param[in] fp   File for debugging output
  86  * \param[in] ic   Structure holding the table constant
  87  */
  88 void init_interaction_const_tables(FILE* fp, interaction_const_t* ic);
  89
  90 /*! \brief Initialize forcerec structure.
  91  *
  92  * \param[in]  fplog              File for printing
  93  * \param[in]  mdlog              File for printing
  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 for non-bonded interactions
 101  * \param[in]  tabpfn             Table potential file for pair interactions
 102  * \param[in]  tabbfnm            Table potential files for bonded interactions
 103  * \param[in]  hardwareInfo       Information about hardware
 104  * \param[in]  deviceInfo         Info about GPU device to use for short-ranged work
 105  * \param[in]  useGpuForBonded    Whether bonded interactions will run on a GPU
 106  * \param[in]  pmeOnlyRankUsesGpu Whether there is a PME task on a GPU on a PME-only rank
 107  * \param[in]  print_force        Print forces for atoms with force >= print_force
 108  * \param[out] wcycle             Pointer to cycle counter object
 109  */
 110 void init_forcerec(FILE*                            fplog,
 111                    const gmx::MDLogger&             mdlog,
 112                    t_forcerec*                      fr,
 113                    t_fcdata*                        fcd,
 114                    const t_inputrec*                ir,
 115                    const gmx_mtop_t*                mtop,
 116                    const t_commrec*                 cr,
 117                    matrix                           box,
 118                    const char*                      tabfn,
 119                    const char*                      tabpfn,
 120                    gmx::ArrayRef<const std::string> tabbfnm,
 121                    const gmx_hw_info_t&             hardwareInfo,
 122                    const gmx_device_info_t*         deviceInfo,
 123                    bool                             useGpuForBonded,
 124                    bool                             pmeOnlyRankUsesGpu,
 125                    real                             print_force,
 126                    gmx_wallcycle*                   wcycle);
 127
 128 /*! \brief Divide exclusions over threads
 129  *
 130  * Set the exclusion load for the local exclusions and possibly threads
 131  * \param[out] fr  The force record
 132  * \param[in]  top The topology
 133  */
 134 void forcerec_set_excl_load(t_forcerec* fr, const gmx_localtop_t* top);
 135
 136 #endif