1 /* 2 * This file is part of the GROMACS molecular simulation package. 3 * 4 * Copyright (c) 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, 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 36 #include "gromacs/math/vectypes.h" 37 38 namespace gmx 39 { 40 41 namespace test 42 { 43 44 //! Database of 51 water atom input positions (taken from spc216.gro) for use as test inputs. 45 static const std::array<gmx::RVec, 51> c_waterPositions( 46 { { { .130, -.041, -.291 }, { .120, -.056, -.192 }, { .044, -.005, -.327 }, 47 { -.854, -.406, .477 }, { -.900, -.334, .425 }, { -.858, -.386, .575 }, 48 { .351, -.061, .853 }, { .401, -.147, .859 }, { .416, .016, .850 }, 49 { -.067, -.796, .873 }, { -.129, -.811, .797 }, { -.119, -.785, .958 }, 50 { -.635, -.312, -.356 }, { -.629, -.389, -.292 }, { -.687, -.338, -.436 }, 51 { .321, -.919, .242 }, { .403, -.880, .200 }, { .294, -1.001, .193 }, 52 { -.404, .735, .728 }, { -.409, .670, .803 }, { -.324, .794, .741 }, 53 { .461, -.596, -.135 }, { .411, -.595, -.221 }, { .398, -.614, -.059 }, 54 { -.751, -.086, .237 }, { -.811, -.148, .287 }, { -.720, -.130, .152 }, 55 { .202, .285, -.364 }, { .122, .345, -.377 }, { .192, .236, -.278 }, 56 { -.230, -.485, .081 }, { -.262, -.391, .071 }, { -.306, -.548, .069 }, 57 { .464, -.119, .323 }, { .497, -.080, .409 }, { .540, -.126, .258 }, 58 { -.462, .107, .426 }, { -.486, .070, .336 }, { -.363, .123, .430 }, 59 { .249, -.077, -.621 }, { .306, -.142, -.571 }, { .233, -.110, -.714 }, 60 { -.922, -.164, .904 }, { -.842, -.221, .925 }, { -.971, -.204, .827 }, 61 { .382, .700, .480 }, { .427, .610, .477 }, { .288, .689, .513 }, 62 { .781, .264, -.113 }, { .848, .203, -.070 }, { .708, .283, -.048 } } }); 63 64 } // namespace test 65 66 } // namespace gmx 67