src/api/cpp/tests/testingconfiguration.h

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  35
  36 #ifndef GROMACS_TESTINGCONFIGURATION_H
  37 #define GROMACS_TESTINGCONFIGURATION_H
  38
  39 #include "config.h"
  40
  41 #include <string>
  42 #include <vector>
  43
  44 #include "config.h"
  45
  46 #include "gromacs/gmxpreprocess/grompp.h"
  47 #include "gromacs/math/vec.h"
  48 #include "gromacs/utility/stringutil.h"
  49 #include "gromacs/utility/textwriter.h"
  50
  51 #include "programs/mdrun/tests/moduletest.h"
  52 #include "testutils/cmdlinetest.h"
  53 #include "testutils/testfilemanager.h"
  54
  55 namespace gmxapi
  56 {
  57
  58 namespace testing
  59 {
  60
  61 #if GMX_OPENMP || defined(DOXYGEN)
  62 //! Number of OpenMP threads for child mdrun call.
  63 static constexpr int g_numOpenMPThreads = 2;
  64 #endif
  65
  66 /*! \brief Helper function to get step size as floating point number.
  67  *
  68  * A step size of 0.002ps is suitable for the simulation.
  69  * We prefer to guarantee that the testing tools easily anticipate TPR time step size
  70  * and time value in trajectory outputs, so we explicitly choose a time step that is
  71  * exactly representable in binary. 2^-9 is just smaller than 0.002 and requires very
  72  * little floating point precision (mantissa == 0). This means that sums and multiples
  73  * of the timestep are also exactly representable, and thus particularly convenient for tests."
  74  *
  75  * For human readability we use the decimal representation, 1.0 x 2^-9 = 0.001953125.
  76  *
  77  * \returns Step size for tests.
  78  */
  79 inline real getTestStepSize()
  80 {
  81     return 0.001953125;
  82 }
  83
  84 //! Provide command-line infrastructure for gmxapi tests.
  85 class GmxApiTest : public gmx::test::MdrunTestFixture
  86 {
  87 public:
  88     GmxApiTest() {}
  89
  90     /* \brief
  91      * Prepare a tpr to run the test with.
  92      *
  93      * Sets up the TPR to run a test of the GMXAPI with a set number of \p steps
  94      * defined in the test.
  95      *
  96      * \param[in] steps Number of steps for test to run.
  97      */
  98     void makeTprFile(int steps)
  99     {
 100         runner_.useTopGroAndNdxFromDatabase("spc_and_methane");
 101         runner_.useStringAsMdpFile(
 102                 gmx::formatString("integrator = md\n"
 103                                   "cutoff-scheme = Verlet\n"
 104                                   "nsteps = %d\n"
 105                                   "dt = %11.9f\n"
 106                                   "nstxout = 2\n"
 107                                   "nstvout = 2\n"
 108                                   "nstfout = 4\n"
 109                                   "nstxout-compressed = 5\n"
 110                                   "tcoupl = v-rescale\n"
 111                                   "tc-grps = System\n"
 112                                   "tau-t = 1\n"
 113                                   "ref-t = 298\n"
 114                                   "compressed-x-grps = Sol\n",
 115                                   steps, getTestStepSize()));
 116
 117         EXPECT_EQ(0, runner_.callGromppOnThisRank());
 118     }
 119
 120     //! Make the md arguments to work with
 121     std::vector<std::string> makeMdArgs() const
 122     {
 123         std::vector<std::string> mdArgs;
 124
 125         mdArgs.emplace_back("-o");
 126         mdArgs.emplace_back(runner_.fullPrecisionTrajectoryFileName_);
 127         mdArgs.emplace_back("-x");
 128         mdArgs.emplace_back(runner_.reducedPrecisionTrajectoryFileName_);
 129         mdArgs.emplace_back("-c");
 130         mdArgs.emplace_back(runner_.groOutputFileName_);
 131         mdArgs.emplace_back("-g");
 132         mdArgs.emplace_back(runner_.logFileName_);
 133         mdArgs.emplace_back("-e");
 134         mdArgs.emplace_back(runner_.edrFileName_);
 135         mdArgs.emplace_back("-cpo");
 136         mdArgs.emplace_back(runner_.cptFileName_);
 137 #if GMX_THREAD_MPI
 138         /* This should be handled through the actual API we have for getting
 139          * ranks, but currently this leads to data races right now */
 140         mdArgs.emplace_back("-ntmpi");
 141         mdArgs.emplace_back("1");
 142 #endif
 143
 144 #if GMX_OPENMP
 145         mdArgs.emplace_back("-ntomp");
 146         mdArgs.emplace_back(std::to_string(g_numOpenMPThreads));
 147 #endif
 148
 149         return mdArgs;
 150     }
 151 };
 152
 153 } // namespace testing
 154
 155 } // end namespace gmxapi
 156
 157
 158 #endif // GROMACS_TESTINGCONFIGURATION_H