2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2013,2014, 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.
38 * Tests for the .mdp nst*out functionality
40 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \ingroup module_mdrun
43 #include <gtest/gtest.h>
44 #include "moduletest.h"
45 #include "gromacs/options/filenameoption.h"
46 #include "gromacs/utility/stringutil.h"
55 // TODO configure these tests so they test all formats for mdrun trajectory writing
58 //! Test fixture for mdrun trajectory writing
59 class TrajectoryWritingTest :
60 public gmx::test::MdrunTestFixture,
61 public ::testing::WithParamInterface<const char *>
64 //! The file name of the MDP file
65 std::string theMdpFile;
67 //! Execute the trajectory writing test
70 useStringAsMdpFile(theMdpFile);
71 useTopGroAndNdxFromDatabase("spc-and-methanol");
72 EXPECT_EQ(0, callGrompp());
74 fullPrecisionTrajectoryFileName = fileManager_.getTemporaryFilePath("spc-and-methanol.tng");
75 reducedPrecisionTrajectoryFileName = fileManager_.getTemporaryFilePath("spc-and-methanol-reduced.tng");
76 ASSERT_EQ(0, callMdrun());
77 // TODO When there is a way to sense something like the
78 // output of gmx check, compare the result with that from
79 // writing .trr and .xtc and assert the behaviour is
80 // correct. Note that TNG will always write the box, even
81 // when constant - this will be a source of
82 // trajectory-file differences.
86 //! Helper typedef for naming test cases like sentences
87 typedef TrajectoryWritingTest Trajectories;
89 /* This test ensures mdrun can write various quantities at various
91 TEST_P(Trajectories, ThatDifferInNstxout)
93 theMdpFile = gmx::formatString("integrator = md\n"
98 "nstxout-compressed = 5\n"
99 "tcoupl = v-rescale\n"
103 "compressed-x-grps = Sol\n",
108 //! Helper typedef for naming test cases like sentences
109 typedef TrajectoryWritingTest NptTrajectories;
111 /* This test ensures mdrun can write trajectories in TNG format from NPT ensembles. */
112 TEST_P(NptTrajectories, WithDifferentPcoupl)
114 theMdpFile = gmx::formatString("integrator = md\n"
121 "compressibility = 4.5e-5\n"
122 "tcoupl = v-rescale\n"
130 #ifdef __INTEL_COMPILER
131 #pragma warning( disable : 177 )
134 // TODO Consider spamming more of the parameter space when we don't
135 // have to write .mdp and .tpr files to do it.
136 INSTANTIATE_TEST_CASE_P(CanWrite,
138 ::testing::Values("1", "2", "3"));
140 INSTANTIATE_TEST_CASE_P(CanWrite,
142 ::testing::Values("no", "Berendsen", "Parrinello-Rahman"));