src/programs/mdrun/tests/tpitest.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * This implements basic TPI sanity test.
  38  * It runs the input system with TPI for several steps, and checks the log output.
  39  *
  40  * \author Aleksei Iupinov <a.yupinov@gmail.com>
  41  * \author Berk Hess <hess@kth.se>
  42  * \ingroup module_mdrun_integration_tests
  43  */
  44 #include "gmxpre.h"
  45
  46 #include "gromacs/utility/stringutil.h"
  47 #include "gromacs/utility/textreader.h"
  48
  49 #include "testutils/refdata.h"
  50 #include "testutils/testasserts.h"
  51
  52 #include "moduletest.h"
  53
  54 namespace gmx
  55 {
  56 namespace test
  57 {
  58 namespace
  59 {
  60
  61 /*! \brief A basic TPI runner.
  62  * The only input parameter used currently: input system random seed (ld-seed).
  63  */
  64 class TpiTest : public MdrunTestFixture, public ::testing::WithParamInterface<int>
  65 {
  66 public:
  67     //! Runs the test with the given inputs
  68     void runTest();
  69 };
  70
  71 void TpiTest::runTest()
  72 {
  73     runner_.useTopGroAndNdxFromDatabase("spc216_with_methane");
  74     runner_.ndxFileName_ = "";
  75     ASSERT_EQ(0, runner_.callGrompp());
  76
  77     auto        rerunFileName = gmx::test::TestFileManager::getInputFilePath("spc216.gro");
  78     CommandLine commandLine;
  79     commandLine.append("-rerun");
  80     commandLine.append(rerunFileName);
  81     ASSERT_EQ(0, runner_.callMdrun(commandLine));
  82
  83     const std::string logFileContexts = TextReader::readFileToString(runner_.logFileName_);
  84     const std::string tpiOutputs =
  85             logFileContexts.substr(logFileContexts.find("Started Test Particle Insertion"));
  86
  87     TestReferenceData    refData;
  88     TestReferenceChecker checker(refData.rootChecker());
  89
  90     // Output values, their output patterns and relative tolerances (empirical)
  91     const std::map<std::string, std::pair<std::string, double>> valuesToCheck = {
  92         { "V", { "<V>  =", 1e-10 } }, { "mu", { "<mu> =", 1e-3 } }
  93     };
  94
  95     for (const auto& valueDesc : valuesToCheck)
  96     {
  97         const auto& name              = valueDesc.first;
  98         const auto& pattern           = valueDesc.second.first;
  99         const auto& relativeTolerance = valueDesc.second.second;
 100         auto        startIndex        = tpiOutputs.find(pattern);
 101         ASSERT_NE(startIndex, std::string::npos);
 102         startIndex += pattern.size();
 103         const double actualValue = std::stod(tpiOutputs.substr(startIndex));
 104         checker.setDefaultTolerance(relativeToleranceAsFloatingPoint(actualValue, relativeTolerance));
 105         checker.checkDouble(actualValue, name.c_str());
 106     }
 107 }
 108
 109 TEST_P(TpiTest, ReproducesOutput)
 110 {
 111     const int randomSeed = GetParam();
 112
 113     const int         nsteps          = 200;
 114     const std::string mdpFileContents = formatString(R"(
 115         integrator               = tpi
 116         ld-seed                  = %d
 117         rtpi                     = 0.05
 118         nstlog                   = 0
 119         nstenergy                = 0
 120         cutoff-scheme            = Verlet
 121         nstlist                  = 10
 122         ns_type                  = grid
 123         rlist                    = 0.9
 124         coulombtype              = reaction-field
 125         rcoulomb                 = 0.9
 126         epsilon-r                = 1
 127         epsilon-rf               = 0
 128         vdw-type                 = cut-off
 129         vdw-modifier             = none
 130         rvdw                     = 0.9
 131         Tcoupl                   = no
 132         tc-grps                  = System
 133         tau_t                    = 0.5
 134         ref_t                    = 298
 135         nsteps                   = %d
 136     )",
 137                                                      randomSeed, nsteps);
 138
 139     runner_.useStringAsMdpFile(mdpFileContents);
 140     runTest();
 141 }
 142
 143 INSTANTIATE_TEST_CASE_P(Simple, TpiTest, ::testing::Values(1993, 2994));
 144
 145 } // namespace
 146 } // namespace test
 147 } // namespace gmx