2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2013,2014,2016,2017,2018 by the GROMACS development team.
5 * Copyright (c) 2019,2020,2021, by the GROMACS development team, led by
6 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
7 * and including many others, as listed in the AUTHORS file in the
8 * top-level source directory and at http://www.gromacs.org.
10 * GROMACS is free software; you can redistribute it and/or
11 * modify it under the terms of the GNU Lesser General Public License
12 * as published by the Free Software Foundation; either version 2.1
13 * of the License, or (at your option) any later version.
15 * GROMACS is distributed in the hope that it will be useful,
16 * but WITHOUT ANY WARRANTY; without even the implied warranty of
17 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
18 * Lesser General Public License for more details.
20 * You should have received a copy of the GNU Lesser General Public
21 * License along with GROMACS; if not, see
22 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
23 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
25 * If you want to redistribute modifications to GROMACS, please
26 * consider that scientific software is very special. Version
27 * control is crucial - bugs must be traceable. We will be happy to
28 * consider code for inclusion in the official distribution, but
29 * derived work must not be called official GROMACS. Details are found
30 * in the README & COPYING files - if they are missing, get the
31 * official version at http://www.gromacs.org.
33 * To help us fund GROMACS development, we humbly ask that you cite
34 * the research papers on the package. Check out http://www.gromacs.org.
38 * Tests for gmx trjconv.
40 * \author Mark Abraham <mark.j.abraham@gmail.com>
44 #include "gromacs/tools/trjconv.h"
48 #include "testutils/cmdlinetest.h"
49 #include "testutils/simulationdatabase.h"
50 #include "testutils/stdiohelper.h"
51 #include "testutils/textblockmatchers.h"
56 class TrjconvWithIndexGroupSubset :
57 public gmx::test::CommandLineTestBase,
58 public ::testing::WithParamInterface<const char*>
61 void runTest(const char* fileName)
63 auto& cmdline = commandLine();
65 setInputFile("-s", "spc2.gro");
66 setInputFile("-f", fileName);
67 setInputFile("-n", "spc2.ndx");
68 setOutputFile("-o", "spc-traj.tng", gmx::test::NoTextMatch());
70 gmx::test::StdioTestHelper stdioHelper(&fileManager());
71 stdioHelper.redirectStringToStdin("SecondWaterMolecule\n");
73 /* TODO Ideally, we would then check that the output file
74 has only 3 of the 6 atoms (which it does), but the
75 infrastructure for doing that automatically is still
76 being built. This would also fix the TODO below. */
77 ASSERT_EQ(0, gmx_trjconv(cmdline.argc(), cmdline.argv()));
80 /* TODO These tests are actually not very effective, because trjconv
81 * can only return 0 or exit via gmx_fatal() (which currently also
82 * exits the test binary). So, "no XDR/TNG support in the binary"
83 * leads to the reading test appearing to pass. Still, no fatal error
84 * and no segfault is useful information while modifying such code. */
86 TEST_P(TrjconvWithIndexGroupSubset, WithDifferentInputFormats)
91 /*! \brief Helper array of input files present in the source repo
92 * database. These all have two identical frames of two SPC water
93 * molecules, which were generated via trjconv from the .gro
95 const char* const trajectoryFileNames[] = { "spc2-traj.trr",
99 "spc2-traj.xtc", "spc2-traj.gro",
100 "spc2-traj.pdb", "spc2-traj.g96" };
102 INSTANTIATE_TEST_SUITE_P(NoFatalErrorWhenWritingFrom,
103 TrjconvWithIndexGroupSubset,
104 ::testing::ValuesIn(trajectoryFileNames));
106 class TrjconvWithoutTopologyFile :
107 public gmx::test::CommandLineTestBase,
108 public ::testing::WithParamInterface<const char*>
111 void runTest(const char* fileName)
113 auto& cmdline = commandLine();
115 setInputFile("-f", fileName);
116 setInputFile("-n", "spc2.ndx");
117 setOutputFile("-o", "spc-traj.trr", gmx::test::NoTextMatch());
119 gmx::test::StdioTestHelper stdioHelper(&fileManager());
120 stdioHelper.redirectStringToStdin("SecondWaterMolecule\n");
122 /* As mentioned above, the tests don't check much besides
123 * that trjconv does not crash.
125 ASSERT_EQ(0, gmx_trjconv(cmdline.argc(), cmdline.argv()));
129 TEST_P(TrjconvWithoutTopologyFile, WithDifferentInputFormats)
134 INSTANTIATE_TEST_SUITE_P(NoFatalErrorWhenWritingFrom,
135 TrjconvWithoutTopologyFile,
136 ::testing::ValuesIn(trajectoryFileNames));