src/gromacs/nbnxm/kernel_common.h

   1 /*
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   5  * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
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  36
  37 /*! \internal \file
  38  *
  39  * \brief
  40  * Declares the nbnxm pair interaction kernel function types and kind counts, also declares utility functions used in nbnxm_kernel.cpp.
  41  *
  42  * \author Berk Hess <hess@kth.se>
  43  * \ingroup module_nbnxm
  44  */
  45
  46 #ifndef GMX_NBXNM_KERNEL_COMMON_H
  47 #define GMX_NBXNM_KERNEL_COMMON_H
  48
  49 #include "gromacs/math/vectypes.h"
  50 /* nbnxn_atomdata_t and nbnxn_pairlist_t could be forward declared, but that requires modifications in all SIMD kernel files */
  51 #include "gromacs/nbnxm/atomdata.h"
  52 #include "gromacs/utility/real.h"
  53
  54 #include "pairlist.h"
  55
  56 struct interaction_const_t;
  57
  58 // TODO: Consider using one nbk_func type now ener and noener are identical
  59
  60 /*! \brief Pair-interaction kernel type that also calculates energies.
  61  */
  62 typedef void(nbk_func_ener)(const NbnxnPairlistCpu*    nbl,
  63                             const nbnxn_atomdata_t*    nbat,
  64                             const interaction_const_t* ic,
  65                             const rvec*                shift_vec,
  66                             nbnxn_atomdata_output_t*   out);
  67
  68 /*! \brief Pointer to \p nbk_func_ener.
  69  */
  70 typedef nbk_func_ener* p_nbk_func_ener;
  71
  72 /*! \brief Pair-interaction kernel type that does not calculates energies.
  73  */
  74 typedef void(nbk_func_noener)(const NbnxnPairlistCpu*    nbl,
  75                               const nbnxn_atomdata_t*    nbat,
  76                               const interaction_const_t* ic,
  77                               const rvec*                shift_vec,
  78                               nbnxn_atomdata_output_t*   out);
  79
  80 /*! \brief Pointer to \p nbk_func_noener.
  81  */
  82 typedef nbk_func_noener* p_nbk_func_noener;
  83
  84 /*! \brief Kinds of electrostatic treatments in SIMD Verlet kernels
  85  */
  86 enum
  87 {
  88     coulktRF,
  89     coulktTAB,
  90     coulktTAB_TWIN,
  91     coulktEWALD,
  92     coulktEWALD_TWIN,
  93     coulktNR
  94 };
  95
  96 /*! \brief Kinds of Van der Waals treatments in SIMD Verlet kernels
  97  *
  98  * The \p LJCUT_COMB refers to the LJ combination rule for the short range.
  99  * The \p EWALDCOMB refers to the combination rule for the grid part.
 100  * \p vdwktNR is the number of VdW treatments for the SIMD kernels.
 101  * \p vdwktNR_ref is the number of VdW treatments for the C reference kernels.
 102  * These two numbers differ, because currently only the reference kernels
 103  * support LB combination rules for the LJ-Ewald grid part.
 104  */
 105 enum
 106 {
 107     vdwktLJCUT_COMBGEOM,
 108     vdwktLJCUT_COMBLB,
 109     vdwktLJCUT_COMBNONE,
 110     vdwktLJFORCESWITCH,
 111     vdwktLJPOTSWITCH,
 112     vdwktLJEWALDCOMBGEOM,
 113     vdwktLJEWALDCOMBLB,
 114     vdwktNR = vdwktLJEWALDCOMBLB,
 115     vdwktNR_ref
 116 };
 117
 118 /*! \brief Clears the force buffer.
 119  *
 120  * Either the whole buffer is cleared or only the parts used
 121  * by thread/task \p outputIndex when nbat->bUseBufferFlags is set.
 122  *
 123  * \param[in,out] nbat         The Nbnxm atom data
 124  * \param[in]     outputIndex  The index of the output object to clear
 125  */
 126 void clearForceBuffer(nbnxn_atomdata_t* nbat, int outputIndex);
 127
 128 /*! \brief Clears the shift forces.
 129  */
 130 void clear_fshift(real* fshift);
 131
 132 /*! \brief Reduces the collected energy terms over the pair-lists/threads.
 133  */
 134 void reduce_energies_over_lists(const nbnxn_atomdata_t* nbat, int nlist, real* Vvdw, real* Vc);
 135
 136 #endif