src/programs/mdrun/tests/terminationhelper.h

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  35
  36 /*! \internal \file
  37  * \brief Declares functionality used to test mdrun termination
  38  * functionality under different conditions
  39  *
  40  * \author Mark Abraham <mark.j.abraham@gmail.com>
  41  * \ingroup module_mdrun_integration_tests
  42  */
  43 #ifndef GMX_MDRUN_TESTS_TERMINATIONHELPER_H
  44 #define GMX_MDRUN_TESTS_TERMINATIONHELPER_H
  45
  46 #include "testutils/cmdlinetest.h"
  47
  48 #include "moduletest.h"
  49
  50 namespace gmx
  51 {
  52 namespace test
  53 {
  54
  55 /*! \internal
  56  * \brief Help test mdrun termination behaviour
  57  *
  58  * This helper class provides re-usable code to ensure that some
  59  * termination behaviour of mdrun works. It runs a simulation that
  60  * stops after a very short -maxh time, writes a checkpoint, checks
  61  * that the checkpoint exists, and then restarts with it (probably
  62  * doing no MD steps in the restart).
  63  *
  64  * \todo This approach is not very elegant, but "stuff doesn't
  65  * segfault or give a fatal error" is a useful result. We can improve
  66  * it when we can mock out more do_md() functionality. Before that,
  67  * we'd probably prefer not to run this test case in per-patchset
  68  * verification, but this is the best we can do for now.
  69  *
  70  * \ingroup module_mdrun_integration_tests
  71  */
  72 class TerminationHelper
  73 {
  74 public:
  75     //! Constructor
  76     TerminationHelper(TestFileManager* fileManager, CommandLine* mdrunCaller, SimulationRunner* runner);
  77     /*! \brief Do a short simulation, likely terminated by -maxh
  78      *
  79      * \param[in] expectedCptFileName The name of the checkpoint
  80      * file that mdrun will write (which has to be customizable,
  81      * if we are testing a multi-simulation). */
  82     void runFirstMdrun(const std::string& expectedCptFileName);
  83     //! Check that the restart works, but don't do any more MD steps.
  84     void runSecondMdrun();
  85     //! Check that the restart works without appending, but don't do any more MD steps.
  86     void runSecondMdrunWithNoAppend();
  87
  88 protected:
  89     //! Object to help call mdrun
  90     CommandLine* mdrunCaller_;
  91     //! Object to coordinate running a simulation
  92     SimulationRunner* runner_;
  93 };
  94
  95 } // namespace test
  96 } // namespace gmx
  97
  98 #endif