src/gromacs/nbnxm/kernels_reference/kernel_ref.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   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,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
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  34  */
  35
  36 #include "gromacs/nbnxm/kernel_common.h"
  37
  38 /* Declare all the different kernel functions.
  39  */
  40 nbk_func_noener nbnxn_kernel_ElecRF_VdwLJ_F_ref;
  41 nbk_func_noener nbnxn_kernel_ElecRF_VdwLJFsw_F_ref;
  42 nbk_func_noener nbnxn_kernel_ElecRF_VdwLJPsw_F_ref;
  43 nbk_func_noener nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_ref;
  44 nbk_func_noener nbnxn_kernel_ElecRF_VdwLJEwCombLB_F_ref;
  45 nbk_func_noener nbnxn_kernel_ElecQSTab_VdwLJ_F_ref;
  46 nbk_func_noener nbnxn_kernel_ElecQSTab_VdwLJFsw_F_ref;
  47 nbk_func_noener nbnxn_kernel_ElecQSTab_VdwLJPsw_F_ref;
  48 nbk_func_noener nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_ref;
  49 nbk_func_noener nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_F_ref;
  50 nbk_func_noener nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref;
  51 nbk_func_noener nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_F_ref;
  52 nbk_func_noener nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_F_ref;
  53 nbk_func_noener nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref;
  54 nbk_func_noener nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref;
  55
  56 nbk_func_ener   nbnxn_kernel_ElecRF_VdwLJ_VF_ref;
  57 nbk_func_ener   nbnxn_kernel_ElecRF_VdwLJFsw_VF_ref;
  58 nbk_func_ener   nbnxn_kernel_ElecRF_VdwLJPsw_VF_ref;
  59 nbk_func_ener   nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_ref;
  60 nbk_func_ener   nbnxn_kernel_ElecRF_VdwLJEwCombLB_VF_ref;
  61 nbk_func_ener   nbnxn_kernel_ElecQSTab_VdwLJ_VF_ref;
  62 nbk_func_ener   nbnxn_kernel_ElecQSTab_VdwLJFsw_VF_ref;
  63 nbk_func_ener   nbnxn_kernel_ElecQSTab_VdwLJPsw_VF_ref;
  64 nbk_func_ener   nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_ref;
  65 nbk_func_ener   nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_VF_ref;
  66 nbk_func_ener   nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref;
  67 nbk_func_ener   nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VF_ref;
  68 nbk_func_ener   nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VF_ref;
  69 nbk_func_ener   nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref;
  70 nbk_func_ener   nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref;
  71
  72 nbk_func_ener   nbnxn_kernel_ElecRF_VdwLJ_VgrpF_ref;
  73 nbk_func_ener   nbnxn_kernel_ElecRF_VdwLJFsw_VgrpF_ref;
  74 nbk_func_ener   nbnxn_kernel_ElecRF_VdwLJPsw_VgrpF_ref;
  75 nbk_func_ener   nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_ref;
  76 nbk_func_ener   nbnxn_kernel_ElecRF_VdwLJEwCombLB_VgrpF_ref;
  77 nbk_func_ener   nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_ref;
  78 nbk_func_ener   nbnxn_kernel_ElecQSTab_VdwLJFsw_VgrpF_ref;
  79 nbk_func_ener   nbnxn_kernel_ElecQSTab_VdwLJPsw_VgrpF_ref;
  80 nbk_func_ener   nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_ref;
  81 nbk_func_ener   nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_VgrpF_ref;
  82 nbk_func_ener   nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref;
  83 nbk_func_ener   nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref;
  84 nbk_func_ener   nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref;
  85 nbk_func_ener   nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref;
  86 nbk_func_ener   nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref;
  87
  88 #ifdef INCLUDE_KERNELFUNCTION_TABLES
  89
  90 /* Declare and define the kernel function pointer lookup tables.
  91  * The minor index of the array goes over both the LJ combination rules,
  92  * which is only supported by plain cut-off, and the LJ switch/PME functions.
  93  * For the C reference kernels, unlike the SIMD kernels, there is not much
  94  * advantage in using combination rules, so we (re-)use the same kernel.
  95  */
  96 static p_nbk_func_noener nbnxn_kernel_noener_ref[coulktNR][vdwktNR_ref] =
  97 {
  98     {
  99         nbnxn_kernel_ElecRF_VdwLJ_F_ref,
 100         nbnxn_kernel_ElecRF_VdwLJ_F_ref,
 101         nbnxn_kernel_ElecRF_VdwLJ_F_ref,
 102         nbnxn_kernel_ElecRF_VdwLJFsw_F_ref,
 103         nbnxn_kernel_ElecRF_VdwLJPsw_F_ref,
 104         nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_ref,
 105         nbnxn_kernel_ElecRF_VdwLJEwCombLB_F_ref
 106     },
 107     {
 108         nbnxn_kernel_ElecQSTab_VdwLJ_F_ref,
 109         nbnxn_kernel_ElecQSTab_VdwLJ_F_ref,
 110         nbnxn_kernel_ElecQSTab_VdwLJ_F_ref,
 111         nbnxn_kernel_ElecQSTab_VdwLJFsw_F_ref,
 112         nbnxn_kernel_ElecQSTab_VdwLJPsw_F_ref,
 113         nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_ref,
 114         nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_F_ref
 115     },
 116     {
 117         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref,
 118         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref,
 119         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref,
 120         nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_F_ref,
 121         nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_F_ref,
 122         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref,
 123         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref
 124     },
 125     {
 126         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref,
 127         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref,
 128         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref,
 129         nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_F_ref,
 130         nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_F_ref,
 131         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref,
 132         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref
 133     }
 134 };
 135
 136 static p_nbk_func_ener nbnxn_kernel_ener_ref[coulktNR][vdwktNR_ref] =
 137 {
 138     {
 139         nbnxn_kernel_ElecRF_VdwLJ_VF_ref,
 140         nbnxn_kernel_ElecRF_VdwLJ_VF_ref,
 141         nbnxn_kernel_ElecRF_VdwLJ_VF_ref,
 142         nbnxn_kernel_ElecRF_VdwLJFsw_VF_ref,
 143         nbnxn_kernel_ElecRF_VdwLJPsw_VF_ref,
 144         nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_ref,
 145         nbnxn_kernel_ElecRF_VdwLJEwCombLB_VF_ref
 146     },
 147     {
 148         nbnxn_kernel_ElecQSTab_VdwLJ_VF_ref,
 149         nbnxn_kernel_ElecQSTab_VdwLJ_VF_ref,
 150         nbnxn_kernel_ElecQSTab_VdwLJ_VF_ref,
 151         nbnxn_kernel_ElecQSTab_VdwLJFsw_VF_ref,
 152         nbnxn_kernel_ElecQSTab_VdwLJPsw_VF_ref,
 153         nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_ref,
 154         nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_VF_ref
 155     },
 156     {
 157         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref,
 158         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref,
 159         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref,
 160         nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VF_ref,
 161         nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VF_ref,
 162         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref,
 163         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref
 164     },
 165     {
 166         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref,
 167         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref,
 168         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref,
 169         nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VF_ref,
 170         nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VF_ref,
 171         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref,
 172         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref
 173     }
 174 };
 175
 176 static p_nbk_func_ener nbnxn_kernel_energrp_ref[coulktNR][vdwktNR_ref] =
 177 {
 178     {
 179         nbnxn_kernel_ElecRF_VdwLJ_VgrpF_ref,
 180         nbnxn_kernel_ElecRF_VdwLJ_VgrpF_ref,
 181         nbnxn_kernel_ElecRF_VdwLJ_VgrpF_ref,
 182         nbnxn_kernel_ElecRF_VdwLJFsw_VgrpF_ref,
 183         nbnxn_kernel_ElecRF_VdwLJPsw_VgrpF_ref,
 184         nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_ref,
 185         nbnxn_kernel_ElecRF_VdwLJEwCombLB_VgrpF_ref
 186     },
 187     {
 188         nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_ref,
 189         nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_ref,
 190         nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_ref,
 191         nbnxn_kernel_ElecQSTab_VdwLJFsw_VgrpF_ref,
 192         nbnxn_kernel_ElecQSTab_VdwLJPsw_VgrpF_ref,
 193         nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_ref,
 194         nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_VgrpF_ref
 195     },
 196     {
 197         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref,
 198         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref,
 199         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref,
 200         nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref,
 201         nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref,
 202         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref,
 203         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref
 204     },
 205     {
 206         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref,
 207         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref,
 208         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref,
 209         nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref,
 210         nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref,
 211         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref,
 212         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref
 213     }
 214 };
 215
 216 #endif /* INCLUDE_KERNELFUNCTION_TABLES */