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36 #ifndef GMX_MDRUN_TESTS_MULTISIMTEST_H
37 #define GMX_MDRUN_TESTS_MULTISIMTEST_H
41 * Declares test fixture for the mdrun multi-simulation functionality
43 * \author Mark Abraham <mark.j.abraham@gmail.com>
44 * \ingroup module_mdrun_integration_tests
50 #include <gtest/gtest.h>
52 #include "testutils/cmdlinetest.h"
54 #include "moduletest.h"
61 //! Convenience typedef
62 typedef std::unique_ptr<CommandLine> CommandLinePointer;
65 * \brief Test fixture for multi-sim functionality.
67 * This is intended to be re-used also for tests of functionality that
68 * are derived from multi-sim, e.g. REMD.
70 * \ingroup module_mdrun_integration_tests
72 class MultiSimTest : public MdrunTestFixtureBase, public ::testing::WithParamInterface<const char*>
77 /*! \brief Organize the .mdp file for this rank
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.
84 * \param runner The simulation runner that uses the
85 * mdp file that is organized.
86 * \param controlVariable Allows parameterization to work with
87 * T, P or (later) lambda as the control variable, by passing a
88 * string with "mdp-param = value" such that different paths
89 * in init_replica_exchange() are followed.
90 * \param numSteps Number of MD steps to perform.
92 void organizeMdpFile(SimulationRunner* runner, const char* controlVariable, int numSteps = 2);
93 //! Test that a basic simulation works
94 void runExitsNormallyTest();
95 //! Test that mdrun -maxh and restart works
97 //! Number of MPI ranks
99 //! MPI rank of this process
101 //! Object for building the mdrun command line
102 CommandLinePointer mdrunCaller_;
103 //! Manages temporary files during the test.
104 TestFileManager fileManager_;