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35 /*! \internal \file
36  * \brief Declares the PME load balancing helper 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_PMELOADBALANCEHELPER_H
45 #define GMX_MODULARSIMULATOR_PMELOADBALANCEHELPER_H
46 
47 #include "modularsimulatorinterfaces.h"
48 
49 struct gmx_wallcycle;
50 struct pme_load_balancing_t;
51 struct t_commrec;
52 struct t_forcerec;
53 struct t_inputrec;
54 
55 namespace gmx
56 {
57 class MDLogger;
58 struct MdrunOptions;
59 class StatePropagatorData;
60 
61 /*! \internal
62  * \ingroup module_modularsimulator
63  * \brief Infrastructure element responsible for PME load balancing
64  *
65  * This encapsulates the function call to PME load balancing, which is
66  * important for performance but outside of the current scope of the modular
67  * simulator project. This relies on legacy data structures for the state.
68  *
69  * This element does not implement the ISimulatorElement interface, as
70  * the Simulator is calling it explicitly between task queue population
71  * steps. This allows elements to be aware of any changes before
72  * deciding what functionality they need to run.
73  */
74 class PmeLoadBalanceHelper final : public INeighborSearchSignallerClient
75 {
76 public:
77     //! Constructor
78     PmeLoadBalanceHelper(bool                 isVerbose,
79                          StatePropagatorData* statePropagatorData,
80                          FILE*                fplog,
81                          t_commrec*           cr,
82                          const MDLogger&      mdlog,
83                          const t_inputrec*    inputrec,
84                          gmx_wallcycle*       wcycle,
85                          t_forcerec*          fr);
86 
87     //! Initialize the load balancing object
88     void setup();
89     //! Do load balancing
90     void run(Step step, Time time);
91     //! Final printout and deconstruction of the load balancing object
92     void teardown();
93     //! Whether PME load balancing printing is active \todo Check this!
94     bool pmePrinting();
95 
96     //! Whether we're doing PME load balancing
97     static bool doPmeLoadBalancing(const MdrunOptions& mdrunOptions,
98                                    const t_inputrec*   inputrec,
99                                    const t_forcerec*   fr);
100 
101     //! Direct access to the load balancing object - used by reset counter
102     const pme_load_balancing_t* loadBalancingObject();
103 
104 private:
105     //! The PME load balancing object - used by reset counter
106     pme_load_balancing_t* pme_loadbal_;
107 
108     //! INeighborSearchSignallerClient implementation
109     std::optional<SignallerCallback> registerNSCallback() override;
110 
111     //! The next NS step
112     Step nextNSStep_;
113     //! Whether we're being verbose
114     const bool isVerbose_;
115     //! Whether PME load balancing printing is active \todo Check this!
116     bool bPMETunePrinting_;
117 
118     // TODO: Clarify relationship to data objects and find a more robust alternative to raw pointers (#3583)
119     //! Pointer to the micro state
120     StatePropagatorData* statePropagatorData_;
121 
122     // Access to ISimulator data
123     //! Handles logging.
124     FILE* fplog_;
125     //! Handles communication.
126     t_commrec* cr_;
127     //! Handles logging.
128     const MDLogger& mdlog_;
129     //! Contains user input mdp options.
130     const t_inputrec* inputrec_;
131     //! Manages wall cycle accounting.
132     gmx_wallcycle* wcycle_;
133     //! Parameters for force calculations.
134     t_forcerec* fr_;
135 };
136 
137 } // namespace gmx
138 
139 #endif // GMX_MODULARSIMULATOR_PMELOADBALANCEHELPER_H
140