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36 * \brief Declares the simulator builder for mdrun
38 * \author Pascal Merz <pascal.merz@me.com>
39 * \ingroup module_mdrun
41 #ifndef GMX_MDRUN_SIMULATORBUILDER_H
42 #define GMX_MDRUN_SIMULATORBUILDER_H
46 #include "gromacs/modularsimulator/modularsimulator.h"
48 #include "legacysimulator.h"
50 class energyhistory_t;
51 struct gmx_enerdata_t;
55 struct gmx_multisim_t;
56 struct gmx_output_env_t;
59 struct gmx_walltime_accounting;
60 struct ObservablesHistory;
62 struct ReplicaExchangeParameters;
74 enum class StartingBehavior;
77 class MdrunScheduleWorkload;
78 class IMDOutputProvider;
83 class StopHandlerBuilder;
87 * \brief Class preparing the creation of Simulator objects
89 * Objects of this class build Simulator objects, which in turn are used to
90 * run molecular simulations. Currently, this only has a single public
91 * `build` function which takes all arguments needed to build the
94 class SimulatorBuilder
97 /*! \brief Build a Simulator object based on input data
99 * Return a pointer to a simulation object. The use of a parameter
100 * pack insulates the builder from changes to the arguments of the
103 * @return Unique pointer to a Simulator object
105 template<typename ... Args>
106 std::unique_ptr<ISimulator> build(
107 bool inputIsCompatibleWithModularSimulator,
112 //! Build a Simulator object
113 template<typename ... Args>
114 std::unique_ptr<ISimulator> SimulatorBuilder::build(
115 bool inputIsCompatibleWithModularSimulator,
118 // GMX_DISABLE_MODULAR_SIMULATOR allows to disable modular simulator for all uses
119 const auto disableModularSimulator = (getenv("GMX_DISABLE_MODULAR_SIMULATOR") != nullptr);
121 if (!disableModularSimulator && inputIsCompatibleWithModularSimulator)
123 // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
124 return std::unique_ptr<ModularSimulator>(
125 new ModularSimulator(
126 std::forward<Args>(args) ...));
128 // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
129 return std::unique_ptr<LegacySimulator>(
131 std::forward<Args>(args) ...));
136 #endif // GMX_MDRUN_SIMULATORBUILDER_SIMULATORBUILDER_H