src/gromacs/modularsimulator/forceelement.h

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  35 /*! \internal \file
  36  * \brief Declares the force element for the modular simulator
  37  *
  38  * This element calculates the forces, with or without shells or
  39  * flexible constraints.
  40  *
  41  * \author Pascal Merz <pascal.merz@me.com>
  42  * \ingroup module_modularsimulator
  43  *
  44  * This header is only used within the modular simulator module
  45  */
  46
  47 #ifndef GMX_MODULARSIMULATOR_FORCEELEMENT_H
  48 #define GMX_MODULARSIMULATOR_FORCEELEMENT_H
  49
  50 #include <array>
  51
  52 #include "gromacs/domdec/dlbtiming.h"
  53 #include "gromacs/mdtypes/md_enums.h"
  54 #include "gromacs/utility/real.h"
  55
  56 #include "modularsimulatorinterfaces.h"
  57 #include "topologyholder.h"
  58
  59 struct gmx_enfrot;
  60 struct gmx_shellfc_t;
  61 struct gmx_wallcycle;
  62 struct pull_t;
  63 struct t_nrnb;
  64
  65 namespace gmx
  66 {
  67 class Awh;
  68 class EnergyData;
  69 class FreeEnergyPerturbationData;
  70 class GlobalCommunicationHelper;
  71 class ImdSession;
  72 class LegacySimulatorData;
  73 class MDAtoms;
  74 class MdrunScheduleWorkload;
  75 class ModularSimulatorAlgorithmBuilderHelper;
  76 class StatePropagatorData;
  77 class VirtualSitesHandler;
  78
  79 /*! \internal
  80  * \ingroup module_modularsimulator
  81  * \brief Force element
  82  *
  83  * The force element manages the call to either
  84  * do_force(...) or relax_shell_flexcon(...)
  85  */
  86 class ForceElement final :
  87     public ISimulatorElement,
  88     public ITopologyHolderClient,
  89     public INeighborSearchSignallerClient,
  90     public IEnergySignallerClient
  91 {
  92 public:
  93     //! Constructor
  94     ForceElement(StatePropagatorData*        statePropagatorData,
  95                  EnergyData*                 energyData,
  96                  FreeEnergyPerturbationData* freeEnergyPerturbationData,
  97                  bool                        isVerbose,
  98                  bool                        isDynamicBox,
  99                  FILE*                       fplog,
 100                  const t_commrec*            cr,
 101                  const t_inputrec*           inputrec,
 102                  const MDAtoms*              mdAtoms,
 103                  t_nrnb*                     nrnb,
 104                  t_forcerec*                 fr,
 105                  gmx_wallcycle*              wcycle,
 106                  MdrunScheduleWorkload*      runScheduleWork,
 107                  VirtualSitesHandler*        vsite,
 108                  ImdSession*                 imdSession,
 109                  pull_t*                     pull_work,
 110                  Constraints*                constr,
 111                  const gmx_mtop_t*           globalTopology,
 112                  gmx_enfrot*                 enforcedRotation);
 113
 114     /*! \brief Register force calculation for step / time
 115      *
 116      * \param step                 The step number
 117      * \param time                 The time
 118      * \param registerRunFunction  Function allowing to register a run function
 119      */
 120     void scheduleTask(Step step, Time time, const RegisterRunFunction& registerRunFunction) override;
 121
 122     //! Check that we got the local topology
 123     void elementSetup() override;
 124     //! Print some final output
 125     void elementTeardown() override;
 126
 127     /*! \brief Factory method implementation
 128      *
 129      * \param legacySimulatorData  Pointer allowing access to simulator level data
 130      * \param builderHelper  ModularSimulatorAlgorithmBuilder helper object
 131      * \param statePropagatorData  Pointer to the \c StatePropagatorData object
 132      * \param energyData  Pointer to the \c EnergyData object
 133      * \param freeEnergyPerturbationData  Pointer to the \c FreeEnergyPerturbationData object
 134      * \param globalCommunicationHelper  Pointer to the \c GlobalCommunicationHelper object
 135      *
 136      * \return  Pointer to the element to be added. Element needs to have been stored using \c storeElement
 137      */
 138     static ISimulatorElement* getElementPointerImpl(LegacySimulatorData* legacySimulatorData,
 139                                                     ModularSimulatorAlgorithmBuilderHelper* builderHelper,
 140                                                     StatePropagatorData*        statePropagatorData,
 141                                                     EnergyData*                 energyData,
 142                                                     FreeEnergyPerturbationData* freeEnergyPerturbationData,
 143                                                     GlobalCommunicationHelper* globalCommunicationHelper);
 144
 145 private:
 146     //! ITopologyHolderClient implementation
 147     void setTopology(const gmx_localtop_t* top) override;
 148     //! INeighborSearchSignallerClient implementation
 149     std::optional<SignallerCallback> registerNSCallback() override;
 150     //! IEnergySignallerClient implementation
 151     std::optional<SignallerCallback> registerEnergyCallback(EnergySignallerEvent event) override;
 152     //! The actual do_force call
 153     template<bool doShellFC>
 154     void run(Step step, Time time, unsigned int flags);
 155
 156     //! The shell / FC helper struct
 157     gmx_shellfc_t* shellfc_;
 158     //! Whether shells or flexible constraints are present
 159     const bool doShellFC_;
 160
 161     //! The next NS step
 162     Step nextNSStep_;
 163     //! The next energy calculation step
 164     Step nextEnergyCalculationStep_;
 165     //! The next energy calculation step
 166     Step nextVirialCalculationStep_;
 167     //! The next free energy calculation step
 168     Step nextFreeEnergyCalculationStep_;
 169
 170     // TODO: Clarify relationship to data objects and find a more robust alternative to raw pointers (#3583)
 171     //! Pointer to the micro state
 172     StatePropagatorData* statePropagatorData_;
 173     //! Pointer to the energy data
 174     EnergyData* energyData_;
 175     //! Pointer to the free energy perturbation data
 176     FreeEnergyPerturbationData* freeEnergyPerturbationData_;
 177
 178     //! The local topology - updated by Topology via Client system
 179     const gmx_localtop_t* localTopology_;
 180
 181     //! Whether we're having a dynamic box
 182     const bool isDynamicBox_;
 183     //! Whether we're being verbose
 184     const bool isVerbose_;
 185     //! The number of shell relaxation steps we did
 186     Step nShellRelaxationSteps_;
 187
 188     //! DD / DLB helper object
 189     const DDBalanceRegionHandler ddBalanceRegionHandler_;
 190
 191     /* \brief The FEP lambda vector
 192      *
 193      * Used if FEP is off, since do_force
 194      * requires lambda to be allocated anyway
 195      */
 196     std::array<real, efptNR> lambda_;
 197
 198     // Access to ISimulator data
 199     //! Handles logging.
 200     FILE* fplog_;
 201     //! Handles communication.
 202     const t_commrec* cr_;
 203     //! Contains user input mdp options.
 204     const t_inputrec* inputrec_;
 205     //! Atom parameters for this domain.
 206     const MDAtoms* mdAtoms_;
 207     //! Manages flop accounting.
 208     t_nrnb* nrnb_;
 209     //! Manages wall cycle accounting.
 210     gmx_wallcycle* wcycle_;
 211     //! Parameters for force calculations.
 212     t_forcerec* fr_;
 213     //! Handles virtual sites.
 214     VirtualSitesHandler* vsite_;
 215     //! The Interactive Molecular Dynamics session.
 216     ImdSession* imdSession_;
 217     //! The pull work object.
 218     pull_t* pull_work_;
 219     //! Schedule of work for each MD step for this task.
 220     MdrunScheduleWorkload* runScheduleWork_;
 221     //! Handles constraints.
 222     Constraints* constr_;
 223     //! Handles enforced rotation.
 224     gmx_enfrot* enforcedRotation_;
 225 };
 226
 227 } // namespace gmx
 228
 229 #endif // GMX_MODULARSIMULATOR_FORCEELEMENT_H