src/gromacs/modularsimulator/forceelement.h

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  35 /*! \libinternal
  36  * \brief Declares the force element for the modular simulator
  37  *
  38  * \author Pascal Merz <pascal.merz@me.com>
  39  * \ingroup module_modularsimulator
  40  */
  41
  42 #ifndef GMX_MODULARSIMULATOR_FORCEELEMENT_H
  43 #define GMX_MODULARSIMULATOR_FORCEELEMENT_H
  44
  45 #include "gromacs/domdec/dlbtiming.h"
  46
  47 #include "modularsimulatorinterfaces.h"
  48 #include "topologyholder.h"
  49
  50 struct gmx_wallcycle;
  51 struct pull_t;
  52 struct t_fcdata;
  53 struct t_nrnb;
  54
  55 namespace gmx
  56 {
  57 class Awh;
  58 class EnergyElement;
  59 class ImdSession;
  60 class MDAtoms;
  61 class MdScheduleWorkload;
  62 class StatePropagatorData;
  63
  64 //! \addtogroup module_modularsimulator
  65 //! \{
  66
  67 /*! \libinternal
  68  * \brief Force element
  69  *
  70  * The force element manages the call to do_force(...)
  71  */
  72 class ForceElement final :
  73     public         ISimulatorElement,
  74     public         ITopologyHolderClient,
  75     public         INeighborSearchSignallerClient,
  76     public         IEnergySignallerClient
  77 {
  78     public:
  79         //! Constructor
  80         ForceElement(
  81             StatePropagatorData *statePropagatorData,
  82             EnergyElement       *energyElement,
  83             bool                 isDynamicBox,
  84             FILE                *fplog,
  85             const t_commrec     *cr,
  86             const t_inputrec    *inputrec,
  87             const MDAtoms       *mdAtoms,
  88             t_nrnb              *nrnb,
  89             t_forcerec          *fr,
  90             t_fcdata            *fcd,
  91             gmx_wallcycle       *wcycle,
  92             MdScheduleWorkload  *mdScheduleWork,
  93             gmx_vsite_t         *vsite,
  94             ImdSession          *imdSession,
  95             pull_t              *pull_work);
  96
  97         /*! \brief Register force calculation for step / time
  98          *
  99          * @param step                 The step number
 100          * @param time                 The time
 101          * @param registerRunFunction  Function allowing to register a run function
 102          */
 103         void scheduleTask(
 104             Step step, Time time,
 105             const RegisterRunFunctionPtr &registerRunFunction) override;
 106
 107         //! Check that we got the local topology
 108         void elementSetup() override;
 109         //! No element teardown needed
 110         void elementTeardown() override {}
 111
 112     private:
 113         //! ITopologyHolderClient implementation
 114         void setTopology(const gmx_localtop_t *top) override;
 115         //! INeighborSearchSignallerClient implementation
 116         SignallerCallbackPtr registerNSCallback() override;
 117         //! IEnergySignallerClient implementation
 118         SignallerCallbackPtr registerEnergyCallback(EnergySignallerEvent event) override;
 119         //! The actual do_force call
 120         void run(Step step, Time time, unsigned int flags);
 121
 122         //! The next NS step
 123         Step nextNSStep_;
 124         //! The next energy calculation step
 125         Step nextEnergyCalculationStep_;
 126         //! The next energy calculation step
 127         Step nextVirialCalculationStep_;
 128         //! The next free energy calculation step
 129         Step nextFreeEnergyCalculationStep_;
 130
 131         //! Pointer to the micro state
 132         StatePropagatorData *statePropagatorData_;
 133         //! Pointer to the energy element
 134         EnergyElement       *energyElement_;
 135
 136         //! The local topology - updated by Topology via Client system
 137         const gmx_localtop_t *localTopology_;
 138
 139         //! Whether we're having a dynamic box
 140         const bool isDynamicBox_;
 141
 142         //! DD / DLB helper object
 143         const DDBalanceRegionHandler ddBalanceRegionHandler_;
 144
 145         // Access to ISimulator data
 146         //! Handles logging.
 147         FILE               *fplog_;
 148         //! Handles communication.
 149         const t_commrec    *cr_;
 150         //! Contains user input mdp options.
 151         const t_inputrec   *inputrec_;
 152         //! Atom parameters for this domain.
 153         const MDAtoms      *mdAtoms_;
 154         //! Manages flop accounting.
 155         t_nrnb             *nrnb_;
 156         //! Manages wall cycle accounting.
 157         gmx_wallcycle      *wcycle_;
 158         //! Parameters for force calculations.
 159         t_forcerec         *fr_;
 160         //! Handles virtual sites.
 161         gmx_vsite_t        *vsite_;
 162         //! The Interactive Molecular Dynamics session.
 163         ImdSession         *imdSession_;
 164         //! The pull work object.
 165         pull_t             *pull_work_;
 166         //! Helper struct for force calculations.
 167         t_fcdata           *fcd_;
 168         //! Schedule of work for each MD step for this task.
 169         MdScheduleWorkload *mdScheduleWork_;
 170 };
 171
 172 //! \}
 173 }      // namespace gmx
 174
 175 #endif // GMX_MODULARSIMULATOR_FORCEELEMENT_H