src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.h

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  36 /*! \libinternal \file
  37  *  \brief Declare common functions for NBNXM GPU data management.
  38  *
  39  *  \author Artem Zhmurov <zhmurov@gmail.com>
  40  *
  41  *  \ingroup module_nbnxm
  42  */
  43
  44 #ifndef GMX_NBNXM_NBNXM_GPU_DATA_MGMT_H
  45 #define GMX_NBNXM_NBNXM_GPU_DATA_MGMT_H
  46
  47 struct interaction_const_t;
  48 struct NBParamGpu;
  49 struct PairlistParams;
  50
  51 namespace Nbnxm
  52 {
  53
  54 struct gpu_plist;
  55
  56 /*! \brief Tabulates the Ewald Coulomb force and initializes the size/scale and the table GPU array.
  57  *
  58  * If called with an already allocated table, it just re-uploads the
  59  * table.
  60  */
  61 void init_ewald_coulomb_force_table(const EwaldCorrectionTables& tables,
  62                                     NBParamGpu*                  nbp,
  63                                     const DeviceContext&         deviceContext);
  64
  65 /*! \brief Selects the Ewald kernel type, analytical or tabulated, single or twin cut-off. */
  66 int nbnxn_gpu_pick_ewald_kernel_type(const interaction_const_t gmx_unused& ic);
  67
  68 /*! \brief Copies all parameters related to the cut-off from ic to nbp
  69  */
  70 void set_cutoff_parameters(NBParamGpu* nbp, const interaction_const_t* ic, const PairlistParams& listParams);
  71
  72 /*! \brief Initializes the pair list data structure.
  73  */
  74 void init_plist(gpu_plist* pl);
  75
  76 /*! \brief Initializes the timings data structure. */
  77 void init_timings(gmx_wallclock_gpu_nbnxn_t* t);
  78
  79 } // namespace Nbnxm
  80
  81 #endif // GMX_NBNXM_NBNXM_GPU_DATA_MGMT_H