src/gromacs/nbnxm/kernel_common.h

   1 /*
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   4  * Copyright (c) 2012,2013,2014,2015,2017,2018,2019, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35
  36 /*! \internal \file
  37  *
  38  * \brief
  39  * Declares the nbnxm pair interaction kernel function types and kind counts, also declares utility functions used in nbnxm_kernel.cpp.
  40  *
  41  * \author Berk Hess <hess@kth.se>
  42  */
  43
  44 #ifndef GMX_NBXNM_KERNEL_COMMON_H
  45 #define GMX_NBXNM_KERNEL_COMMON_H
  46
  47 #include "gromacs/math/vectypes.h"
  48 /* nbnxn_atomdata_t and nbnxn_pairlist_t could be forward declared, but that requires modifications in all SIMD kernel files */
  49 #include "gromacs/nbnxm/atomdata.h"
  50 #include "gromacs/nbnxm/pairlist.h"
  51 #include "gromacs/utility/real.h"
  52
  53 struct interaction_const_t;
  54
  55 // TODO: Consider using one nbk_func type now ener and noener are identical
  56
  57 /*! \brief Pair-interaction kernel type that also calculates energies.
  58  */
  59 typedef void (nbk_func_ener)(const NbnxnPairlistCpu     *nbl,
  60                              const nbnxn_atomdata_t     *nbat,
  61                              const interaction_const_t  *ic,
  62                              const rvec                 *shift_vec,
  63                              nbnxn_atomdata_output_t    *out);
  64
  65 /*! \brief Pointer to \p nbk_func_ener.
  66  */
  67 typedef nbk_func_ener *p_nbk_func_ener;
  68
  69 /*! \brief Pair-interaction kernel type that does not calculates energies.
  70  */
  71 typedef void (nbk_func_noener)(const NbnxnPairlistCpu     *nbl,
  72                                const nbnxn_atomdata_t     *nbat,
  73                                const interaction_const_t  *ic,
  74                                const rvec                 *shift_vec,
  75                                nbnxn_atomdata_output_t    *out);
  76
  77 /*! \brief Pointer to \p nbk_func_noener.
  78  */
  79 typedef nbk_func_noener *p_nbk_func_noener;
  80
  81 /*! \brief Kinds of electrostatic treatments in SIMD Verlet kernels
  82  */
  83 enum {
  84     coulktRF, coulktTAB, coulktTAB_TWIN, coulktEWALD, coulktEWALD_TWIN, coulktNR
  85 };
  86
  87 /*! \brief Kinds of Van der Waals treatments in SIMD Verlet kernels
  88  *
  89  * The \p LJCUT_COMB refers to the LJ combination rule for the short range.
  90  * The \p EWALDCOMB refers to the combination rule for the grid part.
  91  * \p vdwktNR is the number of VdW treatments for the SIMD kernels.
  92  * \p vdwktNR_ref is the number of VdW treatments for the C reference kernels.
  93  * These two numbers differ, because currently only the reference kernels
  94  * support LB combination rules for the LJ-Ewald grid part.
  95  */
  96 enum {
  97     vdwktLJCUT_COMBGEOM, vdwktLJCUT_COMBLB, vdwktLJCUT_COMBNONE, vdwktLJFORCESWITCH, vdwktLJPOTSWITCH, vdwktLJEWALDCOMBGEOM, vdwktLJEWALDCOMBLB, vdwktNR = vdwktLJEWALDCOMBLB, vdwktNR_ref
  98 };
  99
 100 /*! \brief Clears the force buffer.
 101  *
 102  * Either the whole buffer is cleared or only the parts used
 103  * by thread/task \p outputIndex when nbat->bUseBufferFlags is set.
 104  *
 105  * \param[in,out] nbat         The Nbnxm atom data
 106  * \param[in]     outputIndex  The index of the output object to clear
 107  */
 108 void
 109 clearForceBuffer(nbnxn_atomdata_t *nbat,
 110                  int               outputIndex);
 111
 112 /*! \brief Clears the shift forces.
 113  */
 114 void
 115 clear_fshift(real *fshift);
 116
 117 /*! \brief Reduces the collected energy terms over the pair-lists/threads.
 118  */
 119 void
 120 reduce_energies_over_lists(const nbnxn_atomdata_t     *nbat,
 121                            int                         nlist,
 122                            real                       *Vvdw,
 123                            real                       *Vc);
 124
 125 #endif