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 "gromacs/mdlib/vsite.h"
  47 #include "gromacs/utility/mdmodulenotification.h"
  48
  49 class energyhistory_t;
  50 struct gmx_ekindata_t;
  51 struct gmx_enerdata_t;
  52 struct gmx_enfrot;
  53 struct gmx_mtop_t;
  54 struct gmx_membed_t;
  55 struct gmx_multisim_t;
  56 struct gmx_output_env_t;
  57 struct gmx_vsite_t;
  58 struct gmx_wallcycle;
  59 struct gmx_walltime_accounting;
  60 struct ObservablesHistory;
  61 struct pull_t;
  62 struct ReplicaExchangeParameters;
  63 struct t_commrec;
  64 struct t_forcerec;
  65 struct t_filenm;
  66 struct t_inputrec;
  67 struct t_nrnb;
  68 struct t_swap;
  69 class t_state;
  70
  71 namespace gmx
  72 {
  73 enum class StartingBehavior;
  74 class BoxDeformation;
  75 class Constraints;
  76 class MdrunScheduleWorkload;
  77 class IMDOutputProvider;
  78 class ImdSession;
  79 class MDLogger;
  80 class MDAtoms;
  81 class ISimulator;
  82 class StopHandlerBuilder;
  83 struct MdrunOptions;
  84
  85 /*! \libinternal
  86  * \brief Class preparing the creation of Simulator objects
  87  *
  88  * Objects of this class build Simulator objects, which in turn are used to
  89  * run molecular simulations.
  90  */
  91 class SimulatorBuilder
  92 {
  93 public:
  94     void add(std::unique_ptr<StopHandlerBuilder> stopHandlerBuilder)
  95     {
  96         stopHandlerBuilder_ = std::move(stopHandlerBuilder);
  97     }
  98
  99     /*! \brief Build a Simulator object based on input data
 100      *
 101      * Return a pointer to a simulation object. The use of a parameter
 102      * pack insulates the builder from changes to the arguments of the
 103      * Simulator objects.
 104      *
 105      * \throws gmx::APIError if expected set-up methods have not been called before build()
 106      *
 107      * \return  Unique pointer to a Simulator object
 108      */
 109     std::unique_ptr<ISimulator> build(bool                     useModularSimulator,
 110                                       FILE*                    fplog,
 111                                       t_commrec*               cr,
 112                                       const gmx_multisim_t*    ms,
 113                                       const MDLogger&          mdlog,
 114                                       int                      nfile,
 115                                       const t_filenm*          fnm,
 116                                       const gmx_output_env_t*  oenv,
 117                                       const MdrunOptions&      mdrunOptions,
 118                                       StartingBehavior         startingBehavior,
 119                                       VirtualSitesHandler*     vsite,
 120                                       Constraints*             constr,
 121                                       gmx_enfrot*              enforcedRotation,
 122                                       BoxDeformation*          deform,
 123                                       IMDOutputProvider*       outputProvider,
 124                                       const MdModulesNotifier& mdModulesNotifier,
 125                                       t_inputrec*              inputrec,
 126                                       ImdSession*              imdSession,
 127                                       pull_t*                  pull_work,
 128                                       t_swap*                  swap,
 129                                       gmx_mtop_t*              top_global,
 130
 131                                       t_state*                         state_global,
 132                                       ObservablesHistory*              observablesHistory,
 133                                       MDAtoms*                         mdAtoms,
 134                                       t_nrnb*                          nrnb,
 135                                       gmx_wallcycle*                   wcycle,
 136                                       t_forcerec*                      fr,
 137                                       gmx_enerdata_t*                  enerd,
 138                                       gmx_ekindata_t*                  ekind,
 139                                       MdrunScheduleWorkload*           runScheduleWork,
 140                                       const ReplicaExchangeParameters& replExParams,
 141                                       gmx_membed_t*                    membed,
 142                                       gmx_walltime_accounting*         walltime_accounting,
 143                                       bool                             doRerun);
 144
 145 private:
 146     std::unique_ptr<StopHandlerBuilder> stopHandlerBuilder_;
 147 };
 148 } // namespace gmx
 149
 150 #endif // GMX_MDRUN_SIMULATORBUILDER_SIMULATORBUILDER_H