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38 * Tests for the mdrun -rerun functionality
40 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \ingroup module_mdrun
45 #include <gtest/gtest.h>
46 #include "moduletest.h"
47 #include "gromacs/options/filenameoption.h"
48 #include "testutils/cmdlinetest.h"
55 //! Test fixture for mdrun -rerun
56 class MdrunRerun : public gmx::test::MdrunTestFixture,
57 public ::testing::WithParamInterface<const char *>
61 /* Among other things, this test ensures mdrun can read a trajectory. */
62 TEST_P(MdrunRerun, WithDifferentInputFormats)
65 useTopGroAndNdxFromDatabase("spc2");
66 EXPECT_EQ(0, callGrompp());
68 std::string rerunFileName = fileManager_.getInputFilePath(GetParam());
70 ::gmx::test::CommandLine rerunCaller;
71 rerunCaller.append("mdrun");
72 rerunCaller.addOption("-rerun", rerunFileName);
73 ASSERT_EQ(0, callMdrun(rerunCaller));
76 /*! \brief Helper array of input files present in the source repo
77 * database. These all have two identical frames of two SPC water
78 * molecules, which were generated via trjconv from the .gro
80 const char *trajectoryFileNames[] = {
81 "../../../gromacs/gmxana/legacytests/spc2-traj.trr",
82 #if defined GMX_USE_TNG && defined HAVE_ZLIB
83 "../../../gromacs/gmxana/legacytests/spc2-traj.tng",
85 "../../../gromacs/gmxana/legacytests/spc2-traj.xtc",
86 "../../../gromacs/gmxana/legacytests/spc2-traj.gro",
87 "../../../gromacs/gmxana/legacytests/spc2-traj.pdb",
88 "../../../gromacs/gmxana/legacytests/spc2-traj.g96"
90 // TODO later. Find a better way to manage this file database and
91 // these string arrays that index it
93 #ifdef __INTEL_COMPILER
94 #pragma warning( disable : 177 )
97 INSTANTIATE_TEST_CASE_P(NoFatalErrorFrom,
99 ::testing::ValuesIn(gmx::ArrayRef<const char*>(trajectoryFileNames)));
101 /*! \todo Add other tests for mdrun -rerun, e.g.
103 * - RerunReproducesRunWhenRunOnlyWroteEnergiesOnNeighborSearchSteps
104 * (e.g. do such a run, do a rerun, call gmxcheck)
105 * - TpiExitsNormally (since it uses the -rerun machinery)