src/gromacs/pbcutil/pbc_simd.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2015,2016,2017,2019, 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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*! \internal \file
  36  *
  37  * \brief This file defines a low-level function for SIMD PBC calculation.
  38  *
  39  * \author Berk Hess <hess@kth.se>
  40  *
  41  * \ingroup module_pbcutil
  42  */
  43 #include "gmxpre.h"
  44
  45 #include "pbc_simd.h"
  46
  47 #include "gromacs/math/vec.h"
  48 #include "gromacs/pbcutil/pbc.h"
  49 #include "gromacs/simd/simd.h"
  50
  51 using namespace gmx; // TODO: Remove when this file is moved into gmx namespace
  52
  53 void set_pbc_simd(const t_pbc gmx_unused *pbc,
  54                   real gmx_unused        *pbc_simd)
  55 {
  56 #if GMX_SIMD_HAVE_REAL
  57     if (pbc != nullptr && pbc->ePBC != epbcNONE)
  58     {
  59         rvec inv_box_diag = {0, 0, 0};
  60
  61         for (int d = 0; d < pbc->ndim_ePBC; d++)
  62         {
  63             inv_box_diag[d] = 1.0/pbc->box[d][d];
  64         }
  65
  66         store(pbc_simd + 0*GMX_SIMD_REAL_WIDTH, SimdReal(inv_box_diag[ZZ]));
  67         store(pbc_simd + 1*GMX_SIMD_REAL_WIDTH, SimdReal(pbc->box[ZZ][XX]));
  68         store(pbc_simd + 2*GMX_SIMD_REAL_WIDTH, SimdReal(pbc->box[ZZ][YY]));
  69         store(pbc_simd + 3*GMX_SIMD_REAL_WIDTH, SimdReal(pbc->box[ZZ][ZZ]));
  70         store(pbc_simd + 4*GMX_SIMD_REAL_WIDTH, SimdReal(inv_box_diag[YY]));
  71         store(pbc_simd + 5*GMX_SIMD_REAL_WIDTH, SimdReal(pbc->box[YY][XX]));
  72         store(pbc_simd + 6*GMX_SIMD_REAL_WIDTH, SimdReal(pbc->box[YY][YY]));
  73         store(pbc_simd + 7*GMX_SIMD_REAL_WIDTH, SimdReal(inv_box_diag[XX]));
  74         store(pbc_simd + 8*GMX_SIMD_REAL_WIDTH, SimdReal(pbc->box[XX][XX]));
  75     }
  76     else
  77     {
  78         /* Setting inv_box_diag to zero leads to no PBC being applied */
  79         for (int i = 0; i < (DIM + DIM*(DIM+1)/2); i++)
  80         {
  81             store(pbc_simd + i*GMX_SIMD_REAL_WIDTH, SimdReal(0));
  82         }
  83     }
  84 #endif
  85 }