src/programs/mdrun/tests/trajectory_writing.cpp

   1 /*
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  35
  36 /*! \internal \file
  37  * \brief
  38  * Tests for the .mdp nst*out 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 "config.h"
  46
  47 #include <gtest/gtest.h>
  48
  49 #include "gromacs/options/filenameoption.h"
  50 #include "gromacs/utility/stringutil.h"
  51
  52 #include "moduletest.h"
  53
  54 namespace
  55 {
  56
  57 // TODO configure these tests so they test all formats for mdrun trajectory writing
  58 #ifdef GMX_USE_TNG
  59
  60 //! Test fixture for mdrun trajectory writing
  61 class TrajectoryWritingTest :
  62     public gmx::test::MdrunTestFixture,
  63     public ::testing::WithParamInterface<const char *>
  64 {
  65     public:
  66         //! The file name of the MDP file
  67         std::string theMdpFile;
  68
  69         //! Execute the trajectory writing test
  70         void runTest()
  71         {
  72             runner_.useStringAsMdpFile(theMdpFile);
  73             runner_.useTopGroAndNdxFromDatabase("spc-and-methanol");
  74             EXPECT_EQ(0, runner_.callGrompp());
  75
  76             runner_.fullPrecisionTrajectoryFileName_    = fileManager_.getTemporaryFilePath("spc-and-methanol.tng");
  77             runner_.reducedPrecisionTrajectoryFileName_ = fileManager_.getTemporaryFilePath("spc-and-methanol-reduced.tng");
  78             ASSERT_EQ(0, runner_.callMdrun());
  79             // TODO When there is a way to sense something like the
  80             // output of gmx check, compare the result with that from
  81             // writing .trr and .xtc and assert the behaviour is
  82             // correct. Note that TNG will always write the box, even
  83             // when constant - this will be a source of
  84             // trajectory-file differences.
  85         }
  86 };
  87
  88 //! Helper typedef for naming test cases like sentences
  89 typedef TrajectoryWritingTest Trajectories;
  90
  91 /* This test ensures mdrun can write various quantities at various
  92    frequencies */
  93 TEST_P(Trajectories, ThatDifferInNstxout)
  94 {
  95     theMdpFile = gmx::formatString("integrator = md\n"
  96                                    "nsteps = 6\n"
  97                                    "nstxout = %s\n"
  98                                    "nstvout = 2\n"
  99                                    "nstfout = 4\n"
 100                                    "nstxout-compressed = 5\n"
 101                                    "tcoupl = v-rescale\n"
 102                                    "tc-grps = System\n"
 103                                    "tau-t = 1\n"
 104                                    "ref-t = 298\n"
 105                                    "compressed-x-grps = Sol\n",
 106                                    GetParam());
 107     runTest();
 108 }
 109
 110 //! Helper typedef for naming test cases like sentences
 111 typedef TrajectoryWritingTest NptTrajectories;
 112
 113 /* This test ensures mdrun can write trajectories in TNG format from NPT ensembles. */
 114 TEST_P(NptTrajectories, WithDifferentPcoupl)
 115 {
 116     theMdpFile = gmx::formatString("integrator = md\n"
 117                                    "nsteps = 2\n"
 118                                    "nstxout = 2\n"
 119                                    "nstvout = 1\n"
 120                                    "pcoupl = %s\n"
 121                                    "tau-p = 1\n"
 122                                    "ref-p = 1\n"
 123                                    "compressibility = 4.5e-5\n"
 124                                    "tcoupl = v-rescale\n"
 125                                    "tc-grps = System\n"
 126                                    "tau-t = 1\n"
 127                                    "ref-t = 298\n",
 128                                    GetParam());
 129     runTest();
 130 }
 131
 132 // TODO Consider spamming more of the parameter space when we don't
 133 // have to write .mdp and .tpr files to do it.
 134 INSTANTIATE_TEST_CASE_P(MdrunCanWrite,
 135                         Trajectories,
 136                             ::testing::Values("1", "2", "3"));
 137
 138 INSTANTIATE_TEST_CASE_P(MdrunCanWrite,
 139                         NptTrajectories,
 140                             ::testing::Values("no", "Berendsen", "Parrinello-Rahman"));
 141
 142 #endif
 143
 144 } // namespace