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36 * \brief Declares the domain decomposition helper for the modular simulator
38 * \author Pascal Merz <pascal.merz@me.com>
39 * \ingroup module_modularsimulator
41 * This header is only used within the modular simulator module
44 #ifndef GMX_MODULARSIMULATOR_DOMDECHELPER_H
45 #define GMX_MODULARSIMULATOR_DOMDECHELPER_H
47 #include "modularsimulatorinterfaces.h"
49 struct gmx_localtop_t;
60 class FreeEnergyPerturbationData;
64 class StatePropagatorData;
66 class VirtualSitesHandler;
68 //! \addtogroup module_modularsimulator
72 * \brief Infrastructure element responsible for domain decomposition
74 * This encapsulates the function call to domain decomposition, which is
75 * important for performance but outside of the current scope of the modular
76 * simulator project. This relies on legacy data structures for the state
79 * This element does not implement the ISimulatorElement interface, as
80 * the Simulator is calling it explicitly between task queue population
81 * steps. This allows elements to be aware of any changes before
82 * deciding what functionality they need to run.
84 class DomDecHelper final : public INeighborSearchSignallerClient
88 DomDecHelper(bool isVerbose,
89 int verbosePrintInterval,
90 StatePropagatorData* statePropagatorData,
91 TopologyHolder* topologyHolder,
95 const MDLogger& mdlog,
97 const t_inputrec* inputrec,
100 gmx_wallcycle* wcycle,
102 VirtualSitesHandler* vsite,
103 ImdSession* imdSession,
105 std::vector<DomDecCallback>&& domdecCallbacks);
107 /*! \brief Run domain decomposition
109 * Does domain decomposition partitioning at neighbor searching steps
111 * \param step The step number
112 * \param time The time
114 void run(Step step, Time time);
116 /*! \brief The initial domain decomposition partitioning
122 //! INeighborSearchSignallerClient implementation
123 std::optional<SignallerCallback> registerNSCallback() override;
127 //! Whether we're being verbose
128 const bool isVerbose_;
129 //! If we're being verbose, how often?
130 const int verbosePrintInterval_;
131 //! The global communication frequency
132 const int nstglobalcomm_;
134 //! List of callbacks to inform clients that DD happened
135 std::vector<DomDecCallback> domdecCallbacks_;
137 // TODO: Clarify relationship to data objects and find a more robust alternative to raw pointers (#3583)
138 //! Pointer to the micro state
139 StatePropagatorData* statePropagatorData_;
140 //! Pointer to the topology
141 TopologyHolder* topologyHolder_;
143 //! Helper function unifying the DD partitioning calls in setup() and run()
144 void partitionSystem(bool verbose,
147 gmx_wallcycle* wcycle,
148 std::unique_ptr<t_state> localState,
149 t_state* globalState);
151 // Access to ISimulator data
154 //! Handles communication.
157 const MDLogger& mdlog_;
158 //! Handles constraints.
159 Constraints* constr_;
160 //! Contains user input mdp options.
161 const t_inputrec* inputrec_;
162 //! Atom parameters for this domain.
164 //! Manages flop accounting.
166 //! Manages wall cycle accounting.
167 gmx_wallcycle* wcycle_;
168 //! Parameters for force calculations.
170 //! Handles virtual sites.
171 VirtualSitesHandler* vsite_;
172 //! The Interactive Molecular Dynamics session.
173 ImdSession* imdSession_;
174 //! The pull work object.
179 * \brief Builder for DomDecHelper
181 * This builder allows clients to register to the DomDecHelper in order to get
182 * informed whenever system re-partitioning is performed.
184 class DomDecHelperBuilder
187 //! Register DomDecHelper client
188 void registerClient(IDomDecHelperClient* client);
190 //! Return DomDecHelper instance
191 template<typename... Args>
192 std::unique_ptr<DomDecHelper> build(Args&&... args)
194 state_ = ModularSimulatorBuilderState::NotAcceptingClientRegistrations;
195 std::vector<DomDecCallback> callbacks;
196 for (const auto& client : clients_)
198 callbacks.emplace_back(client->registerDomDecCallback());
200 return std::make_unique<DomDecHelper>(std::forward<Args>(args)..., std::move(callbacks));
204 //! List of clients to be updated after system partition
205 std::vector<IDomDecHelperClient*> clients_;
206 //! The state of the builder
207 ModularSimulatorBuilderState state_ = ModularSimulatorBuilderState::AcceptingClientRegistrations;
213 #endif // GMX_MODULARSIMULATOR_DOMDECHELPER_H