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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 FreeEnergyPerturbationData* freeEnergyPerturbationData,
92 TopologyHolder* topologyHolder,
96 const MDLogger& mdlog,
98 const t_inputrec* inputrec,
101 gmx_wallcycle* wcycle,
103 VirtualSitesHandler* vsite,
104 ImdSession* imdSession,
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 // TODO: Clarify relationship to data objects and find a more robust alternative to raw pointers (#3583)
135 //! Pointer to the micro state
136 StatePropagatorData* statePropagatorData_;
137 //! Pointer to the free energy data
138 FreeEnergyPerturbationData* freeEnergyPerturbationData_;
139 //! Pointer to the topology
140 TopologyHolder* topologyHolder_;
142 //! Helper function unifying the DD partitioning calls in setup() and run()
143 void partitionSystem(bool verbose,
146 gmx_wallcycle* wcycle,
147 std::unique_ptr<t_state> localState,
148 t_state* globalState);
150 // Access to ISimulator data
153 //! Handles communication.
156 const MDLogger& mdlog_;
157 //! Handles constraints.
158 Constraints* constr_;
159 //! Contains user input mdp options.
160 const t_inputrec* inputrec_;
161 //! Atom parameters for this domain.
163 //! Manages flop accounting.
165 //! Manages wall cycle accounting.
166 gmx_wallcycle* wcycle_;
167 //! Parameters for force calculations.
169 //! Handles virtual sites.
170 VirtualSitesHandler* vsite_;
171 //! The Interactive Molecular Dynamics session.
172 ImdSession* imdSession_;
173 //! The pull work object.
180 #endif // GMX_MODULARSIMULATOR_DOMDECHELPER_H