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