src/gromacs/modularsimulator/trajectoryelement.h

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  35 /*! \internal \file
  36  * \brief Declares the trajectory element for the modular simulator
  37  *
  38  * \author Pascal Merz <pascal.merz@me.com>
  39  * \ingroup module_modularsimulator
  40  *
  41  * This header is only used within the modular simulator module
  42  */
  43
  44 #ifndef GMX_MODULARSIMULATOR_TRAJECTORYELEMENT_H
  45 #define GMX_MODULARSIMULATOR_TRAJECTORYELEMENT_H
  46
  47 #include <vector>
  48
  49 #include "gromacs/compat/pointers.h"
  50
  51 #include "modularsimulatorinterfaces.h"
  52
  53 struct gmx_mtop_t;
  54 struct gmx_output_env_t;
  55 struct gmx_wallcycle;
  56 struct t_commrec;
  57 struct t_filenm;
  58 struct t_inputrec;
  59
  60 namespace gmx
  61 {
  62 class IMDOutputProvider;
  63 struct MdModulesNotifier;
  64 struct MdrunOptions;
  65 enum class StartingBehavior;
  66
  67 /*! \internal
  68  * \ingroup module_modularsimulator
  69  * \brief Trajectory element signals and handles trajectory writing
  70  *
  71  * The trajectory element is both a signaller and a simulator element.
  72  *
  73  * During signalling phase, it checks whether the current step is a writing
  74  * step for either the energy or the state (position, velocity, forces)
  75  * trajectory. It then notifies the signaller clients of the upcoming step.
  76  *
  77  * For the simulator run, the element registers a run function at trajectory
  78  * writing steps. Trajectory writing is done using a client system - the
  79  * element only prepares the output struct, and passes it to the clients who
  80  * write their part of the trajectory.
  81  */
  82 class TrajectoryElement final : public ISimulatorElement, public ILoggingSignallerClient, public ITrajectorySignallerClient
  83 {
  84 public:
  85     friend class TrajectoryElementBuilder;
  86     //! Get the box writeout frequency for TNG
  87     [[nodiscard]] int tngBoxOut() const;
  88     //! Get the lambda writeout frequency for TNG
  89     [[nodiscard]] int tngLambdaOut() const;
  90     //! Get the compressed box writeout frequency for TNG
  91     [[nodiscard]] int tngBoxOutCompressed() const;
  92     //! Get the compressed lambda writeout frequency for TNG
  93     [[nodiscard]] int tngLambdaOutCompressed() const;
  94
  95     /*! \brief Prepare trajectory writer
  96      *
  97      * During setup, the trajectory writer will query the writer clients for
  98      * their callbacks. It will also call the setup methods of the different
  99      * clients. To be run before the main simulator run, but after all clients
 100      * were registered.
 101      */
 102     void elementSetup() override;
 103
 104     /*! \brief Register run function for step / time
 105      *
 106      * Registers a trajectory writing function if the current step / time is
 107      * either a state or energy writing step, as defined by the signaller
 108      *
 109      * \param step                 The step number
 110      * \param time                 The time
 111      * \param registerRunFunction  Function allowing to register a run function
 112      */
 113     void scheduleTask(Step step, Time time, const RegisterRunFunction& registerRunFunction) override;
 114
 115     /*! \brief Teardown trajectory writer
 116      *
 117      * During teardown, the trajectory writer will call the teardown
 118      * methods of the clients and perform some additional clean-up.
 119      * To be run after the main simulator run.
 120      */
 121     void elementTeardown() override;
 122
 123     //! \cond
 124     // (doxygen doesn't like these...)
 125     //! Allow CheckpointHelper to use outf_ (TODO: Can we improve this?)
 126     friend class CheckpointHelper;
 127     //! \endcond
 128
 129 private:
 130     //! Constructor
 131     TrajectoryElement(std::vector<ITrajectoryWriterClient*> writerClients,
 132                       FILE*                                 fplog,
 133                       int                                   nfile,
 134                       const t_filenm                        fnm[],
 135                       const MdrunOptions&                   mdrunOptions,
 136                       const t_commrec*                      cr,
 137                       IMDOutputProvider*                    outputProvider,
 138                       const MdModulesNotifier&              mdModulesNotifier,
 139                       const t_inputrec*                     inputrec,
 140                       const gmx_mtop_t*                     top_global,
 141                       const gmx_output_env_t*               oenv,
 142                       gmx_wallcycle*                        wcycle,
 143                       StartingBehavior                      startingBehavior,
 144                       bool                                  simulationsSharingState);
 145
 146     //! The next energy writing step
 147     Step writeEnergyStep_;
 148     //! The next state writing step
 149     Step writeStateStep_;
 150     //! The next communicated log writing step
 151     Step logWritingStep_;
 152
 153     //! The output object
 154     gmx_mdoutf* outf_;
 155
 156     //! ILoggingSignallerClient implementation
 157     std::optional<SignallerCallback> registerLoggingCallback() override;
 158     //! ITrajectorySignallerClient implementation
 159     std::optional<SignallerCallback> registerTrajectorySignallerCallback(TrajectoryEvent event) override;
 160
 161     /*
 162      * Trajectory writing
 163      */
 164     //! The trajectory writing clients
 165     std::vector<ITrajectoryWriterClient*> writerClients_;
 166
 167     //! Callbacks to write trajectory
 168     //! {
 169     std::vector<ITrajectoryWriterCallback> runStateCallbacks_;
 170     std::vector<ITrajectoryWriterCallback> runEnergyCallbacks_;
 171     //! }
 172
 173     //! The writing function - calls the clients to get their contributions
 174     void write(Step step, Time time, bool writeState, bool writeEnergy, bool writeLog);
 175 };
 176
 177 /*! \internal
 178  * \ingroup module_modularsimulator
 179  * \brief Build the `TrajectoryElement`
 180  *
 181  * This builder allows clients to register with the trajectory element
 182  * as writer clients. The builder then builds the trajectory element.
 183  */
 184 class TrajectoryElementBuilder final
 185 {
 186 public:
 187     //! Allows clients to register as trajectory writers
 188     void registerWriterClient(ITrajectoryWriterClient* client);
 189
 190     //! Build the TrajectoryElement
 191     template<typename... Args>
 192     std::unique_ptr<TrajectoryElement> build(Args&&... args);
 193
 194 private:
 195     //! List of writer clients
 196     std::vector<ITrajectoryWriterClient*> writerClients_;
 197     //! The state of the builder
 198     ModularSimulatorBuilderState state_ = ModularSimulatorBuilderState::AcceptingClientRegistrations;
 199 };
 200
 201 template<typename... Args>
 202 std::unique_ptr<TrajectoryElement> TrajectoryElementBuilder::build(Args&&... args)
 203 {
 204     state_ = ModularSimulatorBuilderState::NotAcceptingClientRegistrations;
 205     // NOLINTNEXTLINE(modernize-make-unique): make_unique does not work with private constructor
 206     return std::unique_ptr<TrajectoryElement>(
 207             new TrajectoryElement(std::move(writerClients_), std::forward<Args>(args)...));
 208 }
 209
 210 } // namespace gmx
 211
 212 #endif // GMX_MODULARSIMULATOR_TRAJECTORYELEMENT_H