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37 * This implements basic TPI sanity test.
38 * It runs the input system with TPI for several steps, and checks the log output.
40 * \author Aleksei Iupinov <a.yupinov@gmail.com>
41 * \author Berk Hess <hess@kth.se>
42 * \ingroup module_mdrun_integration_tests
46 #include "gromacs/utility/stringutil.h"
47 #include "gromacs/utility/textreader.h"
49 #include "testutils/refdata.h"
50 #include "testutils/testasserts.h"
52 #include "moduletest.h"
61 /*! \brief A basic TPI runner.
62 * The only input parameter used currently: input system random seed (ld-seed).
64 class TpiTest : public MdrunTestFixture,
65 public ::testing::WithParamInterface<int>
68 //! Runs the test with the given inputs
72 void TpiTest::runTest()
74 runner_.useTopGroAndNdxFromDatabase("spc216_with_methane");
75 runner_.ndxFileName_ = "";
76 ASSERT_EQ(0, runner_.callGrompp());
78 auto rerunFileName = gmx::test::TestFileManager::getInputFilePath("spc216.gro");
79 CommandLine commandLine;
80 commandLine.append("-rerun");
81 commandLine.append(rerunFileName);
82 ASSERT_EQ(0, runner_.callMdrun(commandLine));
84 const std::string logFileContexts = TextReader::readFileToString(runner_.logFileName_);
85 const std::string tpiOutputs = logFileContexts.substr(logFileContexts.find("Started Test Particle Insertion"));
87 TestReferenceData refData;
88 TestReferenceChecker checker(refData.rootChecker());
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}},
93 {"mu", {"<mu> =", 1e-3}}
96 for (const auto &valueDesc : valuesToCheck)
98 const auto &name = valueDesc.first;
99 const auto &pattern = valueDesc.second.first;
100 const auto &relativeTolerance = valueDesc.second.second;
101 auto startIndex = tpiOutputs.find(pattern);
102 ASSERT_NE(startIndex, std::string::npos);
103 startIndex += pattern.size();
104 const double actualValue = std::stod(tpiOutputs.substr(startIndex));
105 checker.setDefaultTolerance(relativeToleranceAsFloatingPoint(actualValue, relativeTolerance));
106 checker.checkDouble(actualValue, name.c_str());
110 TEST_P(TpiTest, ReproducesOutput)
112 const int randomSeed = GetParam();
114 const int nsteps = 200;
115 const std::string mdpFileContents = formatString(R"(
121 cutoff-scheme = Verlet
125 coulombtype = reaction-field
137 )", randomSeed, nsteps);
139 runner_.useStringAsMdpFile(mdpFileContents);
143 INSTANTIATE_TEST_CASE_P(Simple, TpiTest, ::testing::Values(1993, 2994));