src/gromacs/mdrun/simulatorbuilder.h

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  35 /*! \internal
  36  * \brief Declares the simulator builder for mdrun
  37  *
  38  * \author Pascal Merz <pascal.merz@me.com>
  39  * \ingroup module_mdrun
  40  */
  41 #ifndef GMX_MDRUN_SIMULATORBUILDER_H
  42 #define GMX_MDRUN_SIMULATORBUILDER_H
  43
  44 #include <memory>
  45
  46 #include "legacysimulator.h"
  47
  48 class energyhistory_t;
  49 struct gmx_enerdata_t;
  50 struct gmx_enfrot;
  51 struct gmx_mtop_t;
  52 struct gmx_membed_t;
  53 struct gmx_multisim_t;
  54 struct gmx_output_env_t;
  55 struct gmx_vsite_t;
  56 struct gmx_wallcycle;
  57 struct gmx_walltime_accounting;
  58 struct ObservablesHistory;
  59 struct pull_t;
  60 struct ReplicaExchangeParameters;
  61 struct t_commrec;
  62 struct t_fcdata;
  63 struct t_forcerec;
  64 struct t_filenm;
  65 struct t_inputrec;
  66 struct t_nrnb;
  67 struct t_swap;
  68 class t_state;
  69
  70 namespace gmx
  71 {
  72 enum class StartingBehavior;
  73 class BoxDeformation;
  74 class Constraints;
  75 class PpForceWorkload;
  76 class IMDOutputProvider;
  77 class ImdSession;
  78 class MDLogger;
  79 class MDAtoms;
  80 class ISimulator;
  81 class StopHandlerBuilder;
  82 struct MdrunOptions;
  83
  84 /*! \libinternal
  85  * \brief Class preparing the creation of Simulator objects
  86  *
  87  * Objects of this class build Simulator objects, which in turn are used to
  88  * run molecular simulations. Currently, this only has a single public
  89  * `build` function which takes all arguments needed to build the
  90  * `LegacySimulator`.
  91  */
  92 class SimulatorBuilder
  93 {
  94     public:
  95         /*! \brief Build a Simulator object based on input data
  96          *
  97          * Return a pointer to a simulation object. The use of a parameter
  98          * pack insulates the builder from changes to the arguments of the
  99          * Simulator objects.
 100          *
 101          * @return  Unique pointer to a Simulator object
 102          */
 103         template<typename ... Args>
 104         std::unique_ptr<ISimulator> build(Args && ... args);
 105 };
 106
 107
 108 //! Build a Simulator object
 109 template<typename ... Args>
 110 std::unique_ptr<ISimulator> SimulatorBuilder::build(Args && ... args)
 111 {
 112     // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
 113     return std::unique_ptr<LegacySimulator>(
 114             new LegacySimulator(
 115                     std::forward<Args>(args) ...));
 116 }
 117
 118 }      // namespace gmx
 119
 120 #endif // GMX_MDRUN_SIMULATORBUILDER_SIMULATORBUILDER_H