src/gromacs/mdrun/isimulator.h

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  35 /*! \internal
  36  * \brief Declares the general simulator interface
  37  *
  38  * \author Pascal Merz <pascal.merz@me.com>
  39  * \ingroup module_mdrun
  40  */
  41 #ifndef GMX_MDRUN_ISIMULATOR_H
  42 #define GMX_MDRUN_ISIMULATOR_H
  43
  44 #include "gromacs/mdlib/stophandler.h"
  45
  46 class energyhistory_t;
  47 struct gmx_enerdata_t;
  48 struct gmx_enfrot;
  49 struct gmx_mtop_t;
  50 struct gmx_membed_t;
  51 struct gmx_multisim_t;
  52 struct gmx_output_env_t;
  53 struct gmx_vsite_t;
  54 struct gmx_wallcycle;
  55 struct gmx_walltime_accounting;
  56 struct ObservablesHistory;
  57 struct pull_t;
  58 struct ReplicaExchangeParameters;
  59 struct t_commrec;
  60 struct t_fcdata;
  61 struct t_forcerec;
  62 struct t_filenm;
  63 struct t_inputrec;
  64 struct t_nrnb;
  65 struct t_swap;
  66 class t_state;
  67
  68 namespace gmx
  69 {
  70 enum class StartingBehavior;
  71 class BoxDeformation;
  72 class Constraints;
  73 class PpForceWorkload;
  74 class IMDOutputProvider;
  75 class ImdSession;
  76 class MDLogger;
  77 class MDAtoms;
  78 class StopHandlerBuilder;
  79 struct MdrunOptions;
  80
  81 /*! \internal
  82  * \brief The Simulator interface
  83  *
  84  * This is the general interface for any type of simulation type
  85  * ran with GROMACS. This allows having a builder return different
  86  * Simulator objects based on user input.
  87  */
  88 class ISimulator
  89 {
  90     public:
  91         /*! \brief The simulation run
  92          *
  93          * This will be called by the owner of the simulator object. To be redefined
  94          * by the child classes. This function is expected to run the simulation.
  95          */
  96         virtual void run()    = 0;
  97         //! Standard destructor
  98         virtual ~ISimulator() = default;
  99         //! The constructor
 100         ISimulator(
 101             FILE                               *fplog,
 102             t_commrec                          *cr,
 103             const gmx_multisim_t               *ms,
 104             const MDLogger                     &mdlog,
 105             int                                 nfile,
 106             const t_filenm                     *fnm,
 107             const gmx_output_env_t             *oenv,
 108             const MdrunOptions                 &mdrunOptions,
 109             StartingBehavior                    startingBehavior,
 110             gmx_vsite_t                        *vsite,
 111             Constraints                        *constr,
 112             gmx_enfrot                         *enforcedRotation,
 113             BoxDeformation                     *deform,
 114             IMDOutputProvider                  *outputProvider,
 115             t_inputrec                         *inputrec,
 116             ImdSession                         *imdSession,
 117             pull_t                             *pull_work,
 118             t_swap                             *swap,
 119             gmx_mtop_t                         *top_global,
 120             t_fcdata                           *fcd,
 121             t_state                            *state_global,
 122             ObservablesHistory                 *observablesHistory,
 123             MDAtoms                            *mdAtoms,
 124             t_nrnb                             *nrnb,
 125             gmx_wallcycle                      *wcycle,
 126             t_forcerec                         *fr,
 127             gmx_enerdata_t                     *enerd,
 128             PpForceWorkload                    *ppForceWorkload,
 129             const ReplicaExchangeParameters    &replExParams,
 130             gmx_membed_t                       *membed,
 131             gmx_walltime_accounting            *walltime_accounting,
 132             std::unique_ptr<StopHandlerBuilder> stopHandlerBuilder,
 133             bool                                doRerun) :
 134             fplog(fplog),
 135             cr(cr),
 136             ms(ms),
 137             mdlog(mdlog),
 138             nfile(nfile),
 139             fnm(fnm),
 140             oenv(oenv),
 141             mdrunOptions(mdrunOptions),
 142             startingBehavior(startingBehavior),
 143             vsite(vsite),
 144             constr(constr),
 145             enforcedRotation(enforcedRotation),
 146             deform(deform),
 147             outputProvider(outputProvider),
 148             inputrec(inputrec),
 149             imdSession(imdSession),
 150             pull_work(pull_work),
 151             swap(swap),
 152             top_global(top_global),
 153             fcd(fcd),
 154             state_global(state_global),
 155             observablesHistory(observablesHistory),
 156             mdAtoms(mdAtoms),
 157             nrnb(nrnb),
 158             wcycle(wcycle),
 159             fr(fr),
 160             enerd(enerd),
 161             ppForceWorkload(ppForceWorkload),
 162             replExParams(replExParams),
 163             membed(membed),
 164             walltime_accounting(walltime_accounting),
 165             stopHandlerBuilder(std::move(stopHandlerBuilder)),
 166             doRerun(doRerun)
 167         {}
 168
 169     protected:
 170         //! Handles logging.
 171         FILE                               *fplog;
 172         //! Handles communication.
 173         t_commrec                          *cr;
 174         //! Coordinates multi-simulations.
 175         const gmx_multisim_t               *ms;
 176         //! Handles logging.
 177         const MDLogger                     &mdlog;
 178         //! Count of input file options.
 179         int                                 nfile;
 180         //! Content of input file options.
 181         const t_filenm                     *fnm;
 182         //! Handles writing text output.
 183         const gmx_output_env_t             *oenv;
 184         //! Contains command-line options to mdrun.
 185         const MdrunOptions                 &mdrunOptions;
 186         //! Whether the simulation will start afresh, or restart with/without appending.
 187         StartingBehavior                    startingBehavior;
 188         //! Handles virtual sites.
 189         gmx_vsite_t                        *vsite;
 190         //! Handles constraints.
 191         Constraints                        *constr;
 192         //! Handles enforced rotation.
 193         gmx_enfrot                         *enforcedRotation;
 194         //! Handles box deformation.
 195         BoxDeformation                     *deform;
 196         //! Handles writing output files.
 197         IMDOutputProvider                  *outputProvider;
 198         //! Contains user input mdp options.
 199         t_inputrec                         *inputrec;
 200         //! The Interactive Molecular Dynamics session.
 201         ImdSession                         *imdSession;
 202         //! The pull work object.
 203         pull_t                             *pull_work;
 204         //! The coordinate-swapping session.
 205         t_swap                             *swap;
 206         //! Full system topology.
 207         gmx_mtop_t                         *top_global;
 208         //! Helper struct for force calculations.
 209         t_fcdata                           *fcd;
 210         //! Full simulation state (only non-nullptr on master rank).
 211         t_state                            *state_global;
 212         //! History of simulation observables.
 213         ObservablesHistory                 *observablesHistory;
 214         //! Atom parameters for this domain.
 215         MDAtoms                            *mdAtoms;
 216         //! Manages flop accounting.
 217         t_nrnb                             *nrnb;
 218         //! Manages wall cycle accounting.
 219         gmx_wallcycle                      *wcycle;
 220         //! Parameters for force calculations.
 221         t_forcerec                         *fr;
 222         //! Data for energy output.
 223         gmx_enerdata_t                     *enerd;
 224         //! Schedule of force-calculation work each step for this task.
 225         PpForceWorkload                    *ppForceWorkload;
 226         //! Parameters for replica exchange algorihtms.
 227         const ReplicaExchangeParameters    &replExParams;
 228         //! Parameters for membrane embedding.
 229         gmx_membed_t                       *membed;
 230         //! Manages wall time accounting.
 231         gmx_walltime_accounting            *walltime_accounting;
 232         //! Registers stop conditions
 233         std::unique_ptr<StopHandlerBuilder> stopHandlerBuilder;
 234         //! Whether we're doing a rerun.
 235         bool                                doRerun;
 236
 237 };
 238
 239 }      // namespace gmx
 240
 241 #endif //GMX_MDRUN_ISIMULATOR_H