src/gromacs/mdrun/isimulator.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2019, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
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   8  *
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  11  * as published by the Free Software Foundation; either version 2.1
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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_ekindata_t;
  48 struct gmx_enerdata_t;
  49 struct gmx_enfrot;
  50 struct gmx_mtop_t;
  51 struct gmx_membed_t;
  52 struct gmx_multisim_t;
  53 struct gmx_output_env_t;
  54 struct gmx_vsite_t;
  55 struct gmx_wallcycle;
  56 struct gmx_walltime_accounting;
  57 struct ObservablesHistory;
  58 struct pull_t;
  59 struct ReplicaExchangeParameters;
  60 struct t_commrec;
  61 struct t_fcdata;
  62 struct t_forcerec;
  63 struct t_filenm;
  64 struct t_inputrec;
  65 struct t_nrnb;
  66 struct t_swap;
  67 class t_state;
  68
  69 namespace gmx
  70 {
  71 enum class StartingBehavior;
  72 class BoxDeformation;
  73 class Constraints;
  74 class MdrunScheduleWorkload;
  75 class IMDOutputProvider;
  76 struct MdModulesNotifier;
  77 class ImdSession;
  78 class MDLogger;
  79 class MDAtoms;
  80 class StopHandlerBuilder;
  81 struct MdrunOptions;
  82
  83 /*! \internal
  84  * \brief The Simulator interface
  85  *
  86  * This is the general interface for any type of simulation type
  87  * ran with GROMACS. This allows having a builder return different
  88  * Simulator objects based on user input.
  89  */
  90 class ISimulator
  91 {
  92     public:
  93         /*! \brief The simulation run
  94          *
  95          * This will be called by the owner of the simulator object. To be redefined
  96          * by the child classes. This function is expected to run the simulation.
  97          */
  98         virtual void run()    = 0;
  99         //! Standard destructor
 100         virtual ~ISimulator() = default;
 101         //! The constructor
 102         ISimulator(
 103             FILE                               *fplog,
 104             t_commrec                          *cr,
 105             const gmx_multisim_t               *ms,
 106             const MDLogger                     &mdlog,
 107             int                                 nfile,
 108             const t_filenm                     *fnm,
 109             const gmx_output_env_t             *oenv,
 110             const MdrunOptions                 &mdrunOptions,
 111             StartingBehavior                    startingBehavior,
 112             gmx_vsite_t                        *vsite,
 113             Constraints                        *constr,
 114             gmx_enfrot                         *enforcedRotation,
 115             BoxDeformation                     *deform,
 116             IMDOutputProvider                  *outputProvider,
 117             const MdModulesNotifier            &mdModulesNotifier,
 118             t_inputrec                         *inputrec,
 119             ImdSession                         *imdSession,
 120             pull_t                             *pull_work,
 121             t_swap                             *swap,
 122             gmx_mtop_t                         *top_global,
 123             t_fcdata                           *fcd,
 124             t_state                            *state_global,
 125             ObservablesHistory                 *observablesHistory,
 126             MDAtoms                            *mdAtoms,
 127             t_nrnb                             *nrnb,
 128             gmx_wallcycle                      *wcycle,
 129             t_forcerec                         *fr,
 130             gmx_enerdata_t                     *enerd,
 131             gmx_ekindata_t                     *ekind,
 132             MdrunScheduleWorkload              *runScheduleWork,
 133             const ReplicaExchangeParameters    &replExParams,
 134             gmx_membed_t                       *membed,
 135             gmx_walltime_accounting            *walltime_accounting,
 136             std::unique_ptr<StopHandlerBuilder> stopHandlerBuilder,
 137             bool                                doRerun) :
 138             fplog(fplog),
 139             cr(cr),
 140             ms(ms),
 141             mdlog(mdlog),
 142             nfile(nfile),
 143             fnm(fnm),
 144             oenv(oenv),
 145             mdrunOptions(mdrunOptions),
 146             startingBehavior(startingBehavior),
 147             vsite(vsite),
 148             constr(constr),
 149             enforcedRotation(enforcedRotation),
 150             deform(deform),
 151             outputProvider(outputProvider),
 152             mdModulesNotifier(mdModulesNotifier),
 153             inputrec(inputrec),
 154             imdSession(imdSession),
 155             pull_work(pull_work),
 156             swap(swap),
 157             top_global(top_global),
 158             fcd(fcd),
 159             state_global(state_global),
 160             observablesHistory(observablesHistory),
 161             mdAtoms(mdAtoms),
 162             nrnb(nrnb),
 163             wcycle(wcycle),
 164             fr(fr),
 165             enerd(enerd),
 166             ekind(ekind),
 167             runScheduleWork(runScheduleWork),
 168             replExParams(replExParams),
 169             membed(membed),
 170             walltime_accounting(walltime_accounting),
 171             stopHandlerBuilder(std::move(stopHandlerBuilder)),
 172             doRerun(doRerun)
 173         {}
 174
 175     protected:
 176         //! Handles logging.
 177         FILE                               *fplog;
 178         //! Handles communication.
 179         t_commrec                          *cr;
 180         //! Coordinates multi-simulations.
 181         const gmx_multisim_t               *ms;
 182         //! Handles logging.
 183         const MDLogger                     &mdlog;
 184         //! Count of input file options.
 185         int                                 nfile;
 186         //! Content of input file options.
 187         const t_filenm                     *fnm;
 188         //! Handles writing text output.
 189         const gmx_output_env_t             *oenv;
 190         //! Contains command-line options to mdrun.
 191         const MdrunOptions                 &mdrunOptions;
 192         //! Whether the simulation will start afresh, or restart with/without appending.
 193         StartingBehavior                    startingBehavior;
 194         //! Handles virtual sites.
 195         gmx_vsite_t                        *vsite;
 196         //! Handles constraints.
 197         Constraints                        *constr;
 198         //! Handles enforced rotation.
 199         gmx_enfrot                         *enforcedRotation;
 200         //! Handles box deformation.
 201         BoxDeformation                     *deform;
 202         //! Handles writing output files.
 203         IMDOutputProvider                  *outputProvider;
 204         //! Handles notifications to MdModules for checkpoint writing
 205         const MdModulesNotifier            &mdModulesNotifier;
 206         //! Contains user input mdp options.
 207         t_inputrec                         *inputrec;
 208         //! The Interactive Molecular Dynamics session.
 209         ImdSession                         *imdSession;
 210         //! The pull work object.
 211         pull_t                             *pull_work;
 212         //! The coordinate-swapping session.
 213         t_swap                             *swap;
 214         //! Full system topology.
 215         gmx_mtop_t                         *top_global;
 216         //! Helper struct for force calculations.
 217         t_fcdata                           *fcd;
 218         //! Full simulation state (only non-nullptr on master rank).
 219         t_state                            *state_global;
 220         //! History of simulation observables.
 221         ObservablesHistory                 *observablesHistory;
 222         //! Atom parameters for this domain.
 223         MDAtoms                            *mdAtoms;
 224         //! Manages flop accounting.
 225         t_nrnb                             *nrnb;
 226         //! Manages wall cycle accounting.
 227         gmx_wallcycle                      *wcycle;
 228         //! Parameters for force calculations.
 229         t_forcerec                         *fr;
 230         //! Data for energy output.
 231         gmx_enerdata_t                     *enerd;
 232         //! Kinetic energy data.
 233         gmx_ekindata_t                     *ekind;
 234         //! Schedule of work for each MD step for this task.
 235         MdrunScheduleWorkload              *runScheduleWork;
 236         //! Parameters for replica exchange algorihtms.
 237         const ReplicaExchangeParameters    &replExParams;
 238         //! Parameters for membrane embedding.
 239         gmx_membed_t                       *membed;
 240         //! Manages wall time accounting.
 241         gmx_walltime_accounting            *walltime_accounting;
 242         //! Registers stop conditions
 243         std::unique_ptr<StopHandlerBuilder> stopHandlerBuilder;
 244         //! Whether we're doing a rerun.
 245         bool                                doRerun;
 246 };
 247
 248 }      // namespace gmx
 249
 250 #endif //GMX_MDRUN_ISIMULATOR_H