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35 #ifndef GMX_MDRUN_TESTS_MULTISIMTEST_H
36 #define GMX_MDRUN_TESTS_MULTISIMTEST_H
40 * Declares test fixture for the mdrun multi-simulation functionality
42 * \author Mark Abraham <mark.j.abraham@gmail.com>
43 * \ingroup module_mdrun
48 #include <gtest/gtest.h>
50 #include "gromacs/utility/uniqueptr.h"
52 #include "testutils/cmdlinetest.h"
54 #include "moduletest.h"
61 //! Convenience typedef
62 typedef gmx_unique_ptr<CommandLine>::type CommandLinePointer;
64 class MultiSimTest : public gmx::test::ParameterizedMdrunTestFixture
70 /*! \brief Organize the .mdp file for this rank
72 * For testing multi-simulation, this .mdp file is more
73 * complicated than it needs to be, but it does little harm,
74 * and doing it this way allows this function to be re-used
75 * for testing replica-exchange.
77 * \param controlVariable Allows parameterization to work with
78 * T, P or (later) lambda as the control variable, by passing a
79 * string with "mdp-param = value" such that different paths
80 * in init_replica_exchange() are followed.
82 void organizeMdpFile(const char *controlVariable);
84 //! Number of MPI ranks
86 //! MPI rank of this process
88 //! Object for building the mdrun command line
89 CommandLinePointer mdrunCaller_;
90 //! Name of .tpr file to be used by mdrun
91 std::string mdrunTprFileName_;