src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_common.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, 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 nbnxn pair interaction kernel function types and kind counts, also declares utility functions used in nbnxn_kernel.cpp.
  40  *
  41  * \author Berk Hess <hess@kth.se>
  42  */
  43
  44 #ifndef _nbnxn_kernel_common_h
  45 #define _nbnxn_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/mdlib/nbnxn_atomdata.h"
  50 #include "gromacs/mdlib/nbnxn_pairlist.h"
  51 #include "gromacs/utility/real.h"
  52
  53 struct interaction_const_t;
  54
  55 /*! \brief Pair-interaction kernel type that also calculates energies.
  56  */
  57 typedef void (nbk_func_ener)(const nbnxn_pairlist_t     *nbl,
  58                              const nbnxn_atomdata_t     *nbat,
  59                              const interaction_const_t  *ic,
  60                              rvec                       *shift_vec,
  61                              real                       *f,
  62                              real                       *fshift,
  63                              real                       *Vvdw,
  64                              real                       *Vc);
  65
  66 /*! \brief Pointer to \p nbk_func_ener.
  67  */
  68 typedef nbk_func_ener *p_nbk_func_ener;
  69
  70 /*! \brief Pair-interaction kernel type that does not calculates energies.
  71  */
  72 typedef void (nbk_func_noener)(const nbnxn_pairlist_t     *nbl,
  73                                const nbnxn_atomdata_t     *nbat,
  74                                const interaction_const_t  *ic,
  75                                rvec                       *shift_vec,
  76                                real                       *f,
  77                                real                       *fshift);
  78
  79 /*! \brief Pointer to \p nbk_func_noener.
  80  */
  81 typedef nbk_func_noener *p_nbk_func_noener;
  82
  83 /*! \brief Kinds of electrostatic treatments in SIMD Verlet kernels
  84  */
  85 enum {
  86     coulktRF, coulktTAB, coulktTAB_TWIN, coulktEWALD, coulktEWALD_TWIN, coulktNR
  87 };
  88
  89 /*! \brief Kinds of Van der Waals treatments in SIMD Verlet kernels
  90  *
  91  * The \p LJCUT_COMB refers to the LJ combination rule for the short range.
  92  * The \p EWALDCOMB refers to the combination rule for the grid part.
  93  * \p vdwktNR is the number of VdW treatments for the SIMD kernels.
  94  * \p vdwktNR_ref is the number of VdW treatments for the C reference kernels.
  95  * These two numbers differ, because currently only the reference kernels
  96  * support LB combination rules for the LJ-Ewald grid part.
  97  */
  98 enum {
  99     vdwktLJCUT_COMBGEOM, vdwktLJCUT_COMBLB, vdwktLJCUT_COMBNONE, vdwktLJFORCESWITCH, vdwktLJPOTSWITCH, vdwktLJEWALDCOMBGEOM, vdwktLJEWALDCOMBLB, vdwktNR = vdwktLJEWALDCOMBLB, vdwktNR_ref
 100 };
 101
 102 /*! \brief Clears the force buffer.
 103  *
 104  * Either the whole buffer is cleared or only the parts used
 105  * by the current thread when nbat->bUseBufferFlags is set.
 106  * In the latter case output_index is the task/thread list/buffer index.
 107  */
 108 void
 109 clear_f(const nbnxn_atomdata_t *nbat, int output_index, real *f);
 110
 111 /*! \brief Clears the shift forces.
 112  */
 113 void
 114 clear_fshift(real *fshift);
 115
 116 /*! \brief Reduces the collected energy terms over the pair-lists/threads.
 117  */
 118 void
 119 reduce_energies_over_lists(const nbnxn_atomdata_t     *nbat,
 120                            int                         nlist,
 121                            real                       *Vvdw,
 122                            real                       *Vc);
 123
 124 #endif