src/programs/mdrun/tests/moduletest.h

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  35 /*! \defgroup module_mdrun_integration_tests Integration test utilities
  36  * \ingroup group_mdrun
  37  *
  38  * \brief Functionality for testing mdrun as a whole
  39  */
  40 /*! \internal \file
  41  * \brief
  42  * Declares test fixtures for general mdrun functionality.
  43  *
  44  * \author Mark Abraham <mark.j.abraham@gmail.com>
  45  * \ingroup module_mdrun_integration_tests
  46  */
  47 #ifndef GMX_MDRUN_TESTS_MODULETEST_H
  48 #define GMX_MDRUN_TESTS_MODULETEST_H
  49
  50 #include <gtest/gtest.h>
  51
  52 #include "gromacs/utility/classhelpers.h"
  53
  54 #include "testutils/cmdlinetest.h"
  55 #include "testutils/testfilemanager.h"
  56
  57 namespace gmx
  58 {
  59 namespace test
  60 {
  61
  62 /*! \internal
  63  * \brief Helper object for running grompp and mdrun in
  64  * integration tests of mdrun functionality
  65  *
  66  * Objects of this class are intended to be owned by
  67  * IntegrationTestFixture objects, and an IntegrationTestFixture
  68  * object might own more than one SimulationRunner.
  69  *
  70  * The setup phase creates various temporary files for input and
  71  * output that are common for mdrun tests, using the file manager
  72  * object of the fixture that owns this object. Individual tests
  73  * should create any extra filenames similarly, so that the test
  74  * users's current working directory does not get littered with files
  75  * left over from tests.
  76  *
  77  * Any method in this class may throw std::bad_alloc if out of memory.
  78  *
  79  * By default, the convenience methods callGrompp() and callMdrun()
  80  * just prepare and run a default call to mdrun. If there is a need to
  81  * customize the command-line for grompp or mdrun (e.g. to invoke
  82  * -maxwarn n, or -reprod), then make a CommandLine object with the
  83  * appropriate flags and pass that into the routines that accept such.
  84  *
  85  * \ingroup module_mdrun_integration_tests
  86  */
  87 class SimulationRunner
  88 {
  89     public:
  90         //! Initializes a runner with given manager for temporary files.
  91         explicit SimulationRunner(TestFileManager *fileManager);
  92
  93         //! Use an empty .mdp file as input to grompp
  94         void useEmptyMdpFile();
  95         //! Use a given string as input to grompp
  96         void useStringAsMdpFile(const char *mdpString);
  97         //! Use a given string as input to grompp
  98         void useStringAsMdpFile(const std::string &mdpString);
  99         //! Use a string as -n input to grompp
 100         void useStringAsNdxFile(const char *ndxString);
 101         //! Use a standard .top and .g96 file as input to grompp
 102         void useTopG96AndNdxFromDatabase(const std::string &name);
 103         //! Use a standard .top and .gro file as input to grompp
 104         void useTopGroAndNdxFromDatabase(const std::string &name);
 105         //! Use a standard .gro file as input to grompp
 106         void useGroFromDatabase(const char *name);
 107         //! Calls grompp (on rank 0, with a customized command line) to prepare for the mdrun test
 108         int callGrompp(const CommandLine &callerRef);
 109         //! Convenience wrapper for a default call to \c callGrompp
 110         int callGrompp();
 111         //! Calls grompp (on this rank, with a customized command line) to prepare for the mdrun test
 112         int callGromppOnThisRank(const CommandLine &callerRef);
 113         //! Convenience wrapper for a default call to \c callGromppOnThisRank
 114         int callGromppOnThisRank();
 115         //! Calls nmeig for testing
 116         int callNmeig();
 117         //! Calls mdrun for testing with a customized command line
 118         int callMdrun(const CommandLine &callerRef);
 119         /*! \brief Convenience wrapper for calling mdrun for testing
 120          * with default command line */
 121         int callMdrun();
 122         //! Calls convert-tpr on this rank to set a new number of steps in the tpr.
 123         int changeTprNsteps(int nsteps);
 124
 125         //@{
 126         /*! \name Names for frequently used grompp and mdrun output files
 127          *
 128          * These strings can be set to point to files present in the
 129          * source tree, or to temporary files created for the test
 130          * fixture. In the latter case,
 131          * IntegrationTestFixture::fileManager_ should be used to fill
 132          * these strings with paths to files, so that they are created
 133          * in a temporary directory and (by default behaviour of
 134          * TestFileManager) deleted when the test is complete.
 135          */
 136         std::string topFileName_;
 137         std::string groFileName_;
 138         std::string fullPrecisionTrajectoryFileName_;
 139         std::string reducedPrecisionTrajectoryFileName_;
 140         std::string groOutputFileName_;
 141         std::string ndxFileName_;
 142         std::string mdpOutputFileName_;
 143         std::string tprFileName_;
 144         std::string logFileName_;
 145         std::string edrFileName_;
 146         std::string mtxFileName_;
 147         std::string cptFileName_;
 148         std::string swapFileName_;
 149         int         nsteps_;
 150         //@}
 151         //! What will be written into a temporary mdp file before the grompp call
 152         std::string mdpInputContents_;
 153
 154     private:
 155         TestFileManager &fileManager_;
 156
 157         GMX_DISALLOW_COPY_AND_ASSIGN(SimulationRunner);
 158 };
 159
 160 /*! \internal
 161  * \brief Declares test fixture base class for
 162  * integration tests of mdrun functionality
 163  *
 164  * Derived fixture classes (or individual test cases) that might have
 165  * specific requirements should assert that behaviour, rather than
 166  * hard-code the requirements. A test that (for example) can't run
 167  * with more than one thread should report that as a diagnostic, so the
 168  * person running the test (or designing the test harness) can get
 169  * feedback on what tests need what conditions without having to read
 170  * the code of lots of tests.
 171  *
 172  * Specifying the execution context (such as numbers of threads and
 173  * processors) is normally sensible to specify from the test harness
 174  * (i.e. when CMake/CTest/the user runs a test executable), because
 175  * only there is information about the hardware available. The default
 176  * values for such context provided in test fixtures for mdrun should
 177  * mirror the defaults for mdrun, but currently mdrun.c hard-codes
 178  * those in a gmx_hw_opt_t.
 179  *
 180  * Any method in this class may throw std::bad_alloc if out of memory.
 181  *
 182  * \ingroup module_mdrun_integration_tests
 183  */
 184 class MdrunTestFixtureBase : public ::testing::Test
 185 {
 186     public:
 187         MdrunTestFixtureBase();
 188         ~MdrunTestFixtureBase() override;
 189 };
 190
 191 /*! \internal
 192  * \brief Declares test fixture class for integration
 193  * tests of mdrun functionality that use a single call of mdrun
 194  *
 195  * Any method in this class may throw std::bad_alloc if out of memory.
 196  *
 197  * \ingroup module_mdrun_integration_tests
 198  */
 199 class MdrunTestFixture : public ::testing::Test
 200 {
 201     public:
 202         MdrunTestFixture();
 203         ~MdrunTestFixture() override;
 204
 205         //! Manages temporary files during the test.
 206         TestFileManager  fileManager_;
 207         //! Helper object to manage the preparation for and call of mdrun
 208         SimulationRunner runner_;
 209 };
 210
 211 /*! \internal
 212  * \brief
 213  * Parameterized test fixture for mdrun integration tests
 214  */
 215 class ParameterizedMdrunTestFixture : public gmx::test::MdrunTestFixture,
 216                                       public ::testing::WithParamInterface<const char *>
 217 {
 218 };
 219
 220 } // namespace test
 221 } // namespace gmx
 222
 223 #endif