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38 * Tests for the .mdp nst*out functionality
40 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \ingroup module_mdrun_integration_tests
47 #include <gtest/gtest.h>
49 #include "gromacs/options/filenameoption.h"
50 #include "gromacs/utility/stringutil.h"
52 #include "moduletest.h"
57 // TODO configure these tests so they test all formats for mdrun trajectory writing
60 //! Test fixture for mdrun trajectory writing
61 class TrajectoryWritingTest :
62 public gmx::test::MdrunTestFixture,
63 public ::testing::WithParamInterface<const char*>
66 //! The file name of the MDP file
67 std::string theMdpFile;
69 //! Execute the trajectory writing test
72 runner_.useStringAsMdpFile(theMdpFile);
73 runner_.useTopGroAndNdxFromDatabase("spc-and-methanol");
74 EXPECT_EQ(0, runner_.callGrompp());
76 runner_.fullPrecisionTrajectoryFileName_ =
77 fileManager_.getTemporaryFilePath("spc-and-methanol.tng");
78 runner_.reducedPrecisionTrajectoryFileName_ =
79 fileManager_.getTemporaryFilePath("spc-and-methanol-reduced.tng");
80 ASSERT_EQ(0, runner_.callMdrun());
81 // TODO When there is a way to sense something like the
82 // output of gmx check, compare the result with that from
83 // writing .trr and .xtc and assert the behaviour is
84 // correct. Note that TNG will always write the box, even
85 // when constant - this will be a source of
86 // trajectory-file differences.
90 //! Helper typedef for naming test cases like sentences
91 typedef TrajectoryWritingTest Trajectories;
93 /* This test ensures mdrun can write various quantities at various
95 TEST_P(Trajectories, ThatDifferInNstxout)
97 theMdpFile = gmx::formatString(
103 "nstxout-compressed = 5\n"
104 "tcoupl = v-rescale\n"
108 "compressed-x-grps = Sol\n",
113 //! Helper typedef for naming test cases like sentences
114 typedef TrajectoryWritingTest NptTrajectories;
116 /* This test ensures mdrun can write trajectories in TNG format from NPT ensembles. */
117 TEST_P(NptTrajectories, WithDifferentPcoupl)
119 theMdpFile = gmx::formatString(
127 "compressibility = 4.5e-5\n"
128 "tcoupl = v-rescale\n"
136 // TODO Consider spamming more of the parameter space when we don't
137 // have to write .mdp and .tpr files to do it.
138 INSTANTIATE_TEST_CASE_P(MdrunCanWrite, Trajectories, ::testing::Values("1", "2", "3"));
140 INSTANTIATE_TEST_CASE_P(MdrunCanWrite,
142 ::testing::Values("no", "Berendsen", "Parrinello-Rahman"));