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