src/programs/mdrun/tests/outputfiles.cpp

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  35
  36 /*! \internal \file
  37  * \brief
  38  * Checks that expected output files are present
  39  *
  40  * \author Pascal Merz <pascal.merz@me.com>
  41  * \ingroup module_mdrun_integration_tests
  42  */
  43
  44 #include "gmxpre.h"
  45
  46 #include "gromacs/utility/path.h"
  47 #include "gromacs/utility/stringutil.h"
  48
  49 #include "testutils/simulationdatabase.h"
  50
  51 #include "moduletest.h"
  52
  53 namespace gmx
  54 {
  55 namespace test
  56 {
  57 namespace
  58 {
  59
  60 /*! \brief Test fixture base for presence of output files
  61  *
  62  * This test checks that some expected output files are actually written
  63  * in a very simple mdrun call. Currently, it tests for the presence of
  64  * full precision trajectory (.trr), log file (.log), energy trajectory (.edr),
  65  * final configuration (.gro) and checkpoint file (.cpt).
  66  *
  67  * The test only checks whether the files are existing, it does not check
  68  * their contents.
  69  */
  70 using OutputFilesTestParams = std::tuple<std::string, std::string>;
  71 class OutputFiles : public MdrunTestFixture, public ::testing::WithParamInterface<OutputFilesTestParams>
  72 {
  73 };
  74
  75 TEST_P(OutputFiles, FilesArePresent)
  76 {
  77     auto params         = GetParam();
  78     auto simulationName = std::get<0>(params);
  79     auto integrator     = std::get<1>(params);
  80
  81     SCOPED_TRACE(
  82             formatString("Checking for presence of expected output files using "
  83                          "simulation '%s' with integrator '%s'",
  84                          simulationName.c_str(), integrator.c_str()));
  85
  86     // Prepare the .tpr file
  87     {
  88         CommandLine caller;
  89         runner_.useTopGroAndNdxFromDatabase(simulationName);
  90         runner_.useStringAsMdpFile(prepareMdpFileContents(
  91                 prepareMdpFieldValues(simulationName.c_str(), integrator.c_str(), "no", "no")));
  92         EXPECT_EQ(0, runner_.callGrompp(caller));
  93     }
  94     // Do mdrun
  95     {
  96         CommandLine mdrunCaller;
  97         ASSERT_EQ(0, runner_.callMdrun(mdrunCaller));
  98     }
  99     // Check if expected files are present
 100     {
 101         for (const auto& file : { runner_.fullPrecisionTrajectoryFileName_, runner_.logFileName_,
 102                                   runner_.edrFileName_, fileManager_.getTemporaryFilePath("state.gro"),
 103                                   fileManager_.getTemporaryFilePath("state.cpt") })
 104         {
 105             EXPECT_TRUE(File::exists(file, File::returnFalseOnError))
 106                     << "File " << file << " was not found.";
 107         }
 108     }
 109 }
 110
 111 INSTANTIATE_TEST_CASE_P(Argon12,
 112                         OutputFiles,
 113                         ::testing::Combine(::testing::Values("argon12"),
 114                                            ::testing::Values("md", "md-vv")));
 115
 116 } // namespace
 117 } // namespace test
 118 } // namespace gmx