src/programs/mdrun/tests/multisimtest.h

   1 /*
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  35 #ifndef GMX_MDRUN_TESTS_MULTISIMTEST_H
  36 #define GMX_MDRUN_TESTS_MULTISIMTEST_H
  37
  38 /*! \internal \file
  39  * \brief
  40  * Declares test fixture for the mdrun multi-simulation functionality
  41  *
  42  * \author Mark Abraham <mark.j.abraham@gmail.com>
  43  * \ingroup module_mdrun_integration_tests
  44  */
  45
  46 #include <memory>
  47 #include <string>
  48
  49 #include <gtest/gtest.h>
  50
  51 #include "testutils/cmdlinetest.h"
  52
  53 #include "moduletest.h"
  54
  55 namespace gmx
  56 {
  57 namespace test
  58 {
  59
  60 //! Convenience typedef
  61 typedef std::unique_ptr<CommandLine> CommandLinePointer;
  62
  63 /*! \internal
  64  * \brief Test fixture for multi-sim functionality.
  65  *
  66  * This is intended to be re-used also for tests of functionality that
  67  * are derived from multi-sim, e.g. REMD.
  68  *
  69  * \ingroup module_mdrun_integration_tests
  70  */
  71 class MultiSimTest : public gmx::test::ParameterizedMdrunTestFixture
  72 {
  73     public:
  74         //! Constructor
  75         MultiSimTest();
  76
  77         /*! \brief Organize the .mdp file for this rank
  78          *
  79          * For testing multi-simulation, this .mdp file is more
  80          * complicated than it needs to be, but it does little harm,
  81          * and doing it this way allows this function to be re-used
  82          * for testing replica-exchange.
  83          *
  84          * \param controlVariable Allows parameterization to work with
  85          * T, P or (later) lambda as the control variable, by passing a
  86          * string with "mdp-param = value" such that different paths
  87          * in init_replica_exchange() are followed.
  88          * \param numSteps        Number of MD steps to perform.
  89          */
  90         void organizeMdpFile(const char *controlVariable,
  91                              int         numSteps = 2);
  92         //! Test that a basic simulation works
  93         void runExitsNormallyTest();
  94         //! Test that mdrun -maxh and restart works
  95         void runMaxhTest();
  96         //! Number of MPI ranks
  97         int                size_;
  98         //! MPI rank of this process
  99         int                rank_;
 100         //! Object for building the mdrun command line
 101         CommandLinePointer mdrunCaller_;
 102         //! Name of .tpr file to be used by mdrun
 103         std::string        mdrunTprFileName_;
 104 };
 105
 106 } // namespace
 107 } // namespace
 108
 109 #endif