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38 * Tests for the mdrun -x functionality
40 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \ingroup module_mdrun
47 #include <gtest/gtest.h>
49 #include "gromacs/options/filenameoption.h"
50 #include "gromacs/tools/check.h"
52 #include "testutils/cmdlinetest.h"
54 #include "moduletest.h"
59 //! Test fixture for mdrun -x
60 class CompressedXOutputTest : public gmx::test::MdrunTestFixture,
61 public testing::WithParamInterface<const char*>
65 /* Among other things, this test ensures mdrun can write a compressed trajectory. */
66 TEST_P(CompressedXOutputTest, ExitsNormally)
68 std::string mdpFile("cutoff-scheme = Group\n"
70 "nstxout-compressed = 1\n");
71 mdpFile += GetParam();
72 useStringAsMdpFile(mdpFile.c_str());
73 useTopGroAndNdxFromDatabase("spc2");
74 ASSERT_EQ(0, callGrompp());
76 reducedPrecisionTrajectoryFileName = fileManager_.getTemporaryFilePath(".xtc");
77 ASSERT_EQ(0, callMdrun());
79 ::gmx::test::CommandLine checkCaller;
80 checkCaller.append("check");
81 checkCaller.addOption("-f", reducedPrecisionTrajectoryFileName);
82 ASSERT_EQ(0, gmx_check(checkCaller.argc(), checkCaller.argv()));
85 #ifdef __INTEL_COMPILER
86 /* If we learn why this invocation triggers the "declared but not
87 referenced" warning with ICC 12 on Windows and the case in
88 gromacs/fft/tests/fft.cpp does not, then we can consider a more
89 general solution. The pragma works also on MSVC, but so far is not
91 #pragma warning( disable : 177 )
94 INSTANTIATE_TEST_CASE_P(WithDifferentMdpOptions, CompressedXOutputTest,
96 ( // Test writing the whole system via
97 // the default behaviour
100 // Test writing the whole system
102 "compressed-x-grps = System\n",
104 // Test writing only part of the system.
105 // It would be nice to check that this test
106 // writes 3 atoms and the others write 6, but
107 // that's not yet easy.
108 "compressed-x-grps = SecondWaterMolecule\n"