src/gromacs/mdrun/simulatorbuilder.cpp

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  35 /*! \internal \file
  36  * \brief Defines the simulator builder for mdrun
  37  *
  38  * \author Pascal Merz <pascal.merz@me.com>
  39  * \ingroup module_mdrun
  40  */
  41
  42 #include "simulatorbuilder.h"
  43
  44 #include <memory>
  45
  46 #include "gromacs/mdtypes/state.h"
  47 #include "gromacs/modularsimulator/modularsimulator.h"
  48 #include "gromacs/topology/topology.h"
  49
  50 #include "legacysimulator.h"
  51
  52
  53 namespace gmx
  54 {
  55
  56 // The build function will use members in a future change, and so should not be static.
  57 //! Build a Simulator object
  58 // NOLINTNEXTLINE(readability-convert-member-functions-to-static)
  59 std::unique_ptr<ISimulator> SimulatorBuilder::build(bool                     useModularSimulator,
  60                                                     FILE*                    fplog,
  61                                                     t_commrec*               cr,
  62                                                     const gmx_multisim_t*    ms,
  63                                                     const MDLogger&          mdlog,
  64                                                     int                      nfile,
  65                                                     const t_filenm*          fnm,
  66                                                     const gmx_output_env_t*  oenv,
  67                                                     const MdrunOptions&      mdrunOptions,
  68                                                     StartingBehavior         startingBehavior,
  69                                                     VirtualSitesHandler*     vsite,
  70                                                     Constraints*             constr,
  71                                                     gmx_enfrot*              enforcedRotation,
  72                                                     BoxDeformation*          deform,
  73                                                     IMDOutputProvider*       outputProvider,
  74                                                     const MdModulesNotifier& mdModulesNotifier,
  75                                                     t_inputrec*              inputrec,
  76                                                     ImdSession*              imdSession,
  77                                                     pull_t*                  pull_work,
  78                                                     t_swap*                  swap,
  79                                                     gmx_mtop_t*              top_global,
  80                                                     t_state*                 state_global,
  81                                                     ObservablesHistory*      observablesHistory,
  82                                                     MDAtoms*                 mdAtoms,
  83                                                     t_nrnb*                  nrnb,
  84                                                     gmx_wallcycle*           wcycle,
  85                                                     t_forcerec*              fr,
  86                                                     gmx_enerdata_t*          enerd,
  87                                                     gmx_ekindata_t*          ekind,
  88                                                     MdrunScheduleWorkload*   runScheduleWork,
  89                                                     const ReplicaExchangeParameters& replExParams,
  90                                                     gmx_membed_t*                    membed,
  91                                                     gmx_walltime_accounting* walltime_accounting,
  92                                                     bool                     doRerun)
  93 {
  94     if (!stopHandlerBuilder_)
  95     {
  96         throw APIError("You must add a StopHandlerBuilder before calling build().");
  97     }
  98
  99     if (useModularSimulator)
 100     {
 101         // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
 102         return std::unique_ptr<ModularSimulator>(new ModularSimulator(
 103                 fplog, cr, ms, mdlog, nfile, fnm, oenv, mdrunOptions, startingBehavior, vsite,
 104                 constr, enforcedRotation, deform, outputProvider, mdModulesNotifier, inputrec,
 105                 imdSession, pull_work, swap, top_global, state_global, observablesHistory, mdAtoms,
 106                 nrnb, wcycle, fr, enerd, ekind, runScheduleWork, replExParams, membed,
 107                 walltime_accounting, std::move(stopHandlerBuilder_), doRerun));
 108     }
 109     // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
 110     return std::unique_ptr<LegacySimulator>(new LegacySimulator(
 111             fplog, cr, ms, mdlog, nfile, fnm, oenv, mdrunOptions, startingBehavior, vsite, constr,
 112             enforcedRotation, deform, outputProvider, mdModulesNotifier, inputrec, imdSession,
 113             pull_work, swap, top_global, state_global, observablesHistory, mdAtoms, nrnb, wcycle,
 114             fr, enerd, ekind, runScheduleWork, replExParams, membed, walltime_accounting,
 115             std::move(stopHandlerBuilder_), doRerun));
 116 }
 117
 118 } // namespace gmx