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37 * \brief Functionality for testing whether calls to mdrun produce the
38 * same energy and force quantities when they should do so.
40 #ifndef GMX_MDRUN_TESTS_SIMULATIONDATABASE_H
41 #define GMX_MDRUN_TESTS_SIMULATIONDATABASE_H
53 using MdpFieldValues = std::map<std::string, std::string>;
55 /*! \brief Set up values for an .mdp file that permits a highly
56 * reproducible simulation.
58 * An internal database of several kinds of simulation useful for such
59 * comparisons is available, whose \c simulationName keys are
64 * - alanine_vsite_vacuo
65 * - alanine_vsite_solvated
67 * - glycine_no_constraints_vacuo
70 * Some of these systems are pretty minimal, because having
71 * few atoms means few interactions, highly reproducible
72 * forces, and allows tests to focus on the correctness of the
73 * implementation of high-level mdrun features. The boxes are
74 * of a reasonable size so that domain decomposition is
75 * possible. The pressure-coupling parameters are isotropic,
76 * and set up so that there will not be dramatic collapse of
77 * volume over the handful of MD steps that will be run. A
78 * single temperature-coupling group is used.
80 * \param[in] simulationName The name of the simulation, which indexes the database
81 * \param[in] integrator The integrator to use
82 * \param[in] tcoupl The temperature-coupling algorithm to use
83 * \param[in] pcoupl The pressure-coupling algorithm to use
84 * \return Mdp file values
86 * \throws std::bad_alloc if out of memory
87 * std::out_of_range if \c simulationName is not in the database */
89 prepareMdpFieldValues(const char *simulationName,
90 const char *integrator,
94 /*! \brief Make a string containing an .mdp file from the \c mdpFieldValues.
96 * \throws std::bad_alloc if out of memory */
98 prepareMdpFileContents(const MdpFieldValues &mdpFieldValues);