2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2018,2019,2020, 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.
36 * \brief Defines the test runner for CPU version of SETTLE.
38 * Also adds stub for the GPU version to keep the compiler happy.
40 * \author Artem Zhmurov <zhmurov@gmail.com>
41 * \ingroup module_mdlib
45 #include "settletestrunners.h"
49 #include <gtest/gtest.h>
51 #include "gromacs/mdlib/settle.h"
53 #include "testutils/testasserts.h"
60 void SettleHostTestRunner::applySettle(SettleTestData* testData,
62 const bool updateVelocities,
63 const bool calcVirial,
64 const std::string& testDescription)
66 SettleData settled(testData->mtop_);
68 settled.setConstraints(testData->idef_->il[F_SETTLE],
70 testData->masses_.data(),
71 testData->inverseMasses_.data());
80 testData->x_.arrayRefWithPadding(),
81 testData->xPrime_.arrayRefWithPadding(),
82 testData->reciprocalTimeStep_,
83 updateVelocities ? testData->v_.arrayRefWithPadding() : ArrayRefWithPadding<RVec>(),
87 EXPECT_FALSE(errorOccured) << testDescription;
92 void SettleDeviceTestRunner::applySettle(SettleTestData* /* testData */,
93 const t_pbc /* pbc */,
94 const bool /* updateVelocities */,
95 const bool /* calcVirial */,
96 const std::string& /* testDescription */)
98 GMX_UNUSED_VALUE(testDevice_);
99 FAIL() << "Dummy SETTLE GPU function was called instead of the real one in the SETTLE test.";