2 * This file is part of the GROMACS molecular simulation package.
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.
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.
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.
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.
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.
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.
37 * \brief This file defines a low-level function for SIMD PBC calculation.
39 * \author Berk Hess <hess@kth.se>
41 * \ingroup module_pbcutil
47 #include "gromacs/math/vec.h"
48 #include "gromacs/pbcutil/pbc.h"
49 #include "gromacs/simd/simd.h"
51 using namespace gmx; // TODO: Remove when this file is moved into gmx namespace
53 void set_pbc_simd(const t_pbc gmx_unused* pbc, real gmx_unused* pbc_simd)
55 #if GMX_SIMD_HAVE_REAL
56 if (pbc != nullptr && pbc->ePBC != epbcNONE)
58 rvec inv_box_diag = { 0, 0, 0 };
60 for (int d = 0; d < pbc->ndim_ePBC; d++)
62 inv_box_diag[d] = 1.0 / pbc->box[d][d];
65 store(pbc_simd + 0 * GMX_SIMD_REAL_WIDTH, SimdReal(inv_box_diag[ZZ]));
66 store(pbc_simd + 1 * GMX_SIMD_REAL_WIDTH, SimdReal(pbc->box[ZZ][XX]));
67 store(pbc_simd + 2 * GMX_SIMD_REAL_WIDTH, SimdReal(pbc->box[ZZ][YY]));
68 store(pbc_simd + 3 * GMX_SIMD_REAL_WIDTH, SimdReal(pbc->box[ZZ][ZZ]));
69 store(pbc_simd + 4 * GMX_SIMD_REAL_WIDTH, SimdReal(inv_box_diag[YY]));
70 store(pbc_simd + 5 * GMX_SIMD_REAL_WIDTH, SimdReal(pbc->box[YY][XX]));
71 store(pbc_simd + 6 * GMX_SIMD_REAL_WIDTH, SimdReal(pbc->box[YY][YY]));
72 store(pbc_simd + 7 * GMX_SIMD_REAL_WIDTH, SimdReal(inv_box_diag[XX]));
73 store(pbc_simd + 8 * GMX_SIMD_REAL_WIDTH, SimdReal(pbc->box[XX][XX]));
77 /* Setting inv_box_diag to zero leads to no PBC being applied */
78 for (int i = 0; i < (DIM + DIM * (DIM + 1) / 2); i++)
80 store(pbc_simd + i * GMX_SIMD_REAL_WIDTH, SimdReal(0));