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/math/vec.h"
  42 #include "gromacs/timing/wallcycle.h"
  43 #include "gromacs/utility/arrayref.h"
  44
  45 struct gmx_hw_info_t;
  46 struct t_commrec;
  47 struct t_forcerec;
  48 struct t_filenm;
  49 struct t_inputrec;
  50 struct gmx_localtop_t;
  51 struct gmx_mtop_t;
  52 struct gmx_wallcycle;
  53 struct interaction_const_t;
  54
  55 namespace gmx
  56 {
  57 class MDLogger;
  58 class PhysicalNodeCommunicator;
  59 } // namespace gmx
  60
  61 /*! \brief Print the contents of the forcerec to a file
  62  *
  63  * \param[in] fplog The log file to print to
  64  * \param[in] fr    The forcerec structure
  65  */
  66 void pr_forcerec(FILE* fplog, t_forcerec* fr);
  67
  68 /*! \brief Set the number of charge groups and atoms.
  69  *
  70  * The force calculation needs information on which atoms it
  71  * should do work.
  72  * \param[inout] fr                  The forcerec
  73  * \param[in]    natoms_force        Number of atoms to compute force on
  74  * \param[in]    natoms_force_constr Number of atoms involved in constraints
  75  * \param[in]    natoms_f_novirsum   Number of atoms for which
  76  *                                   force is to be compute but no virial
  77  */
  78 void forcerec_set_ranges(t_forcerec* fr, int natoms_force, int natoms_force_constr, int natoms_f_novirsum);
  79
  80 /*! \brief Initiate table constants
  81  *
  82  * Initializes the tables in the interaction constant data structure.
  83  * \param[in] fp                     File for debugging output
  84  * \param[in] ic                     Structure holding the table constant
  85  * \param[in] tableExtensionLength   Length by which to extend the tables. Taken from the input record.
  86  */
  87 void init_interaction_const_tables(FILE* fp, interaction_const_t* ic, real tableExtensionLength);
  88
  89 /*! \brief Initialize forcerec structure.
  90  *
  91  * \param[in]  fplog              File for printing
  92  * \param[in]  mdlog              File for printing
  93  * \param[out] fr                 The forcerec
  94  * \param[in]  ir                 Inputrec structure
  95  * \param[in]  mtop               Molecular topology
  96  * \param[in]  cr                 Communication structures
  97  * \param[in]  box                Simulation box
  98  * \param[in]  tabfn              Table potential file for non-bonded interactions
  99  * \param[in]  tabpfn             Table potential file for pair interactions
 100  * \param[in]  tabbfnm            Table potential files for bonded interactions
 101  * \param[in]  print_force        Print forces for atoms with force >= print_force
 102  */
 103 void init_forcerec(FILE*                            fplog,
 104                    const gmx::MDLogger&             mdlog,
 105                    t_forcerec*                      fr,
 106                    const t_inputrec*                ir,
 107                    const gmx_mtop_t*                mtop,
 108                    const t_commrec*                 cr,
 109                    matrix                           box,
 110                    const char*                      tabfn,
 111                    const char*                      tabpfn,
 112                    gmx::ArrayRef<const std::string> tabbfnm,
 113                    real                             print_force);
 114
 115 /*! \brief Check whether molecules are ever distributed over PBC boundaries
 116  *
 117  * Note: This covers only the non-DD case. For DD runs, domdec.h offers an
 118  *       equivalent dd_bonded_molpbc(...) function.
 119  *
 120  * \param[in]  ir                 Inputrec structure
 121  * \param[in]  mtop               Molecular topology
 122  * \param[in]  mdlog              File for printing
 123  */
 124 bool areMoleculesDistributedOverPbc(const t_inputrec& ir, const gmx_mtop_t& mtop, const gmx::MDLogger& mdlog);
 125
 126 /*! \brief Divide exclusions over threads
 127  *
 128  * Set the exclusion load for the local exclusions and possibly threads
 129  * \param[out] fr  The force record
 130  * \param[in]  top The topology
 131  */
 132 void forcerec_set_excl_load(t_forcerec* fr, const gmx_localtop_t* top);
 133
 134 #endif