src/programs/mdrun/tests/compressed_x_output.cpp

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  35
  36 /*! \internal \file
  37  * \brief
  38  * Tests for the mdrun -x functionality
  39  *
  40  * \author Mark Abraham <mark.j.abraham@gmail.com>
  41  * \ingroup module_mdrun_integration_tests
  42  */
  43 #include "gmxpre.h"
  44
  45 #include <string>
  46
  47 #include <gtest/gtest.h>
  48
  49 #include "gromacs/options/filenameoption.h"
  50 #include "gromacs/tools/check.h"
  51
  52 #include "testutils/cmdlinetest.h"
  53
  54 #include "moduletest.h"
  55
  56 namespace
  57 {
  58
  59 //! Test fixture for mdrun -x
  60 class MdrunCompressedXOutputTest :
  61     public gmx::test::MdrunTestFixture,
  62     public testing::WithParamInterface<const char*>
  63 {
  64 };
  65
  66 //! Helper typedef for naming test cases like sentences
  67 typedef MdrunCompressedXOutputTest MdrunCompressedXOutput;
  68
  69 /* This test tests a few ways that mdrun can write a compressed trajectory. */
  70 TEST_P(MdrunCompressedXOutput, ExitsNormally)
  71 {
  72     std::string mdpFile(R"(cutoff-scheme = Verlet
  73                            verlet-buffer-tolerance = 0.005
  74                            nsteps = 1
  75                            nstxout-compressed = 1
  76                            )");
  77     std::string compressedXGrpsLine = GetParam();
  78     mdpFile += compressedXGrpsLine;
  79     runner_.useStringAsMdpFile(mdpFile.c_str());
  80     runner_.useTopGroAndNdxFromDatabase("spc2");
  81     ASSERT_EQ(0, runner_.callGrompp());
  82
  83     runner_.reducedPrecisionTrajectoryFileName_ = fileManager_.getTemporaryFilePath(".xtc");
  84     ASSERT_EQ(0, runner_.callMdrun());
  85
  86     ::gmx::test::CommandLine checkCaller;
  87     checkCaller.append("check");
  88     checkCaller.addOption("-f", runner_.reducedPrecisionTrajectoryFileName_);
  89     ASSERT_EQ(0, gmx_check(checkCaller.argc(), checkCaller.argv()));
  90 }
  91
  92 INSTANTIATE_TEST_CASE_P(WithDifferentOutputGroupSettings,
  93                         MdrunCompressedXOutput,
  94                         ::testing::Values( // Test writing the whole system via
  95                                            // the default behaviour
  96                                 "",
  97
  98                                 // Test writing the whole system
  99                                 // explicitly
 100                                 "compressed-x-grps = System\n",
 101
 102                                 // Test writing only part of the system.
 103                                 // It would be nice to check that this test
 104                                 // writes 3 atoms and the others write 6, but
 105                                 // that's not yet easy.
 106                                 "compressed-x-grps = SecondWaterMolecule\n"));
 107
 108 } // namespace