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35 /*! \libinternal \file
36 * \brief Declares the domain decomposition helper for the modular simulator
38 * \author Pascal Merz <pascal.merz@me.com>
39 * \ingroup module_modularsimulator
42 #ifndef GMX_MODULARSIMULATOR_DOMDECHELPER_H
43 #define GMX_MODULARSIMULATOR_DOMDECHELPER_H
45 #include "modularsimulatorinterfaces.h"
47 struct gmx_localtop_t;
61 class StatePropagatorData;
63 class VirtualSitesHandler;
65 //! \addtogroup module_modularsimulator
68 //! The function type allowing to request a check of the number of bonded interactions
69 typedef std::function<void()> CheckBondedInteractionsCallback;
70 //! Pointer to the function type allowing to request a check of the number of bonded interactions
71 typedef std::unique_ptr<CheckBondedInteractionsCallback> CheckBondedInteractionsCallbackPtr;
74 * \brief Infrastructure element responsible for domain decomposition
76 * This encapsulates the function call to domain decomposition, which is
77 * important for performance but outside of the current scope of the modular
78 * simulator project. This relies on legacy data structures for the state
81 * This element does not implement the ISimulatorElement interface, as
82 * the Simulator is calling it explicitly between task queue population
83 * steps. This allows elements to be aware of any changes before
84 * deciding what functionality they need to run.
86 class DomDecHelper final : public INeighborSearchSignallerClient
90 DomDecHelper(bool isVerbose,
91 int verbosePrintInterval,
92 StatePropagatorData* statePropagatorData,
93 TopologyHolder* topologyHolder,
94 CheckBondedInteractionsCallbackPtr checkBondedInteractionsCallback,
98 const MDLogger& mdlog,
100 t_inputrec* inputrec,
103 gmx_wallcycle* wcycle,
105 VirtualSitesHandler* vsite,
106 ImdSession* imdSession,
109 /*! \brief Run domain decomposition
111 * Does domain decomposition partitioning at neighbor searching steps
113 * @param step The step number
114 * @param time The time
116 void run(Step step, Time time);
118 /*! \brief The initial domain decomposition partitioning
124 //! INeighborSearchSignallerClient implementation
125 SignallerCallbackPtr registerNSCallback() override;
129 //! Whether we're being verbose
130 const bool isVerbose_;
131 //! If we're being verbose, how often?
132 const int verbosePrintInterval_;
133 //! The global communication frequency
134 const int nstglobalcomm_;
136 //! Pointer to the micro state
137 StatePropagatorData* statePropagatorData_;
138 //! Pointer to the topology
139 TopologyHolder* topologyHolder_;
140 //! Pointer to the ComputeGlobalsHelper object - to ask for # of bonded interaction checking
141 CheckBondedInteractionsCallbackPtr checkBondedInteractionsCallback_;
143 // Access to ISimulator data
146 //! Handles communication.
149 const MDLogger& mdlog_;
150 //! Handles constraints.
151 Constraints* constr_;
152 //! Contains user input mdp options.
153 t_inputrec* inputrec_;
154 //! Atom parameters for this domain.
156 //! Manages flop accounting.
158 //! Manages wall cycle accounting.
159 gmx_wallcycle* wcycle_;
160 //! Parameters for force calculations.
162 //! Handles virtual sites.
163 VirtualSitesHandler* vsite_;
164 //! The Interactive Molecular Dynamics session.
165 ImdSession* imdSession_;
166 //! The pull work object.
173 #endif // GMX_MODULARSIMULATOR_DOMDECHELPER_H