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36 * \brief Public interface for SimulationInput facilities.
38 * \author M. Eric Irrgang <ericirrgang@gmail.com>
39 * \ingroup module_mdrun
42 #ifndef GMX_MDRUN_SIMULATIONINPUT_H
43 #define GMX_MDRUN_SIMULATIONINPUT_H
50 // Forward declarations for types from other modules that are opaque to the public API.
51 class LegacyMdrunOptions;
54 * \brief Prescription for molecular simulation.
56 * Represents the complete and unique information needed to generate a simulation
57 * trajectory segment. SimulationInput objects are opaque to the public API.
58 * Clients can acquire SimulationInput objects through makeSimulationInput().
60 * See also https://gitlab.com/gromacs/gromacs/-/issues/3379 for design and development road map.
62 class SimulationInput;
65 * \brief Owning handle to a SimulationInput object.
67 * SimulationInput has no public API. Acquire a SimulationInputHolder with makeSimulationInput().
68 * See https://gitlab.com/gromacs/gromacs/-/issues/3374
70 class SimulationInputHolder
73 SimulationInputHolder();
74 ~SimulationInputHolder();
76 SimulationInputHolder(SimulationInputHolder&&) noexcept = default;
77 SimulationInputHolder& operator=(SimulationInputHolder&&) noexcept = default;
79 std::unique_ptr<SimulationInput> object_;
85 /*! \brief Get a SimulationInput.
88 * Design notes: SimulationInput creation will warrant a builder protocol, and
89 * this helper can evolve into a director to apply the contents of LegacyMdrunOptions,
90 * while such an operation is still relevant.
93 * // After preparing a LegacyMdrunOptions and calling handleRestart()...
94 * SimulationInputBuilder builder;
95 * auto simulationInputHandle = makeSimulationInput(options, &builder);
97 * // In addition to MdrunnerBuilder::addFiles(),
98 * mdrunnerBuilder.addInput(simulationInputHandle.get());
101 SimulationInputHolder makeSimulationInput(const char* tprFilename, const char* cpiFilename);
103 } // end namespace detail
105 } // end namespace gmx
107 #endif // GMX_MDRUN_SIMULATIONINPUT_H