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 EnergyElement;
  69 class FreeEnergyPerturbationElement;
  70 class ImdSession;
  71 class MDAtoms;
  72 class MdrunScheduleWorkload;
  73 class StatePropagatorData;
  74 class VirtualSitesHandler;
  75
  76 /*! \internal
  77  * \ingroup module_modularsimulator
  78  * \brief Force element
  79  *
  80  * The force element manages the call to either
  81  * do_force(...) or relax_shell_flexcon(...)
  82  */
  83 class ForceElement final :
  84     public ISimulatorElement,
  85     public ITopologyHolderClient,
  86     public INeighborSearchSignallerClient,
  87     public IEnergySignallerClient
  88 {
  89 public:
  90     //! Constructor
  91     ForceElement(StatePropagatorData*           statePropagatorData,
  92                  EnergyElement*                 energyElement,
  93                  FreeEnergyPerturbationElement* freeEnergyPerturbationElement,
  94                  bool                           isVerbose,
  95                  bool                           isDynamicBox,
  96                  FILE*                          fplog,
  97                  const t_commrec*               cr,
  98                  const t_inputrec*              inputrec,
  99                  const MDAtoms*                 mdAtoms,
 100                  t_nrnb*                        nrnb,
 101                  t_forcerec*                    fr,
 102                  gmx_wallcycle*                 wcycle,
 103                  MdrunScheduleWorkload*         runScheduleWork,
 104                  VirtualSitesHandler*           vsite,
 105                  ImdSession*                    imdSession,
 106                  pull_t*                        pull_work,
 107                  Constraints*                   constr,
 108                  const gmx_mtop_t*              globalTopology,
 109                  gmx_enfrot*                    enforcedRotation);
 110
 111     /*! \brief Register force calculation for step / time
 112      *
 113      * @param step                 The step number
 114      * @param time                 The time
 115      * @param registerRunFunction  Function allowing to register a run function
 116      */
 117     void scheduleTask(Step step, Time time, const RegisterRunFunctionPtr& registerRunFunction) override;
 118
 119     //! Check that we got the local topology
 120     void elementSetup() override;
 121     //! Print some final output
 122     void elementTeardown() override;
 123
 124 private:
 125     //! ITopologyHolderClient implementation
 126     void setTopology(const gmx_localtop_t* top) override;
 127     //! INeighborSearchSignallerClient implementation
 128     SignallerCallbackPtr registerNSCallback() override;
 129     //! IEnergySignallerClient implementation
 130     SignallerCallbackPtr registerEnergyCallback(EnergySignallerEvent event) override;
 131     //! The actual do_force call
 132     template<bool doShellFC>
 133     void run(Step step, Time time, unsigned int flags);
 134
 135     //! The shell / FC helper struct
 136     gmx_shellfc_t* shellfc_;
 137     //! Whether shells or flexible constraints are present
 138     const bool doShellFC_;
 139
 140     //! The next NS step
 141     Step nextNSStep_;
 142     //! The next energy calculation step
 143     Step nextEnergyCalculationStep_;
 144     //! The next energy calculation step
 145     Step nextVirialCalculationStep_;
 146     //! The next free energy calculation step
 147     Step nextFreeEnergyCalculationStep_;
 148
 149     //! Pointer to the micro state
 150     StatePropagatorData* statePropagatorData_;
 151     //! Pointer to the energy element
 152     EnergyElement* energyElement_;
 153     //! Pointer to the free energy perturbation element
 154     FreeEnergyPerturbationElement* freeEnergyPerturbationElement_;
 155
 156     //! The local topology - updated by Topology via Client system
 157     const gmx_localtop_t* localTopology_;
 158
 159     //! Whether we're having a dynamic box
 160     const bool isDynamicBox_;
 161     //! Whether we're being verbose
 162     const bool isVerbose_;
 163     //! The number of shell relaxation steps we did
 164     Step nShellRelaxationSteps_;
 165
 166     //! DD / DLB helper object
 167     const DDBalanceRegionHandler ddBalanceRegionHandler_;
 168
 169     /* \brief The FEP lambda vector
 170      *
 171      * Used if FEP is off, since do_force
 172      * requires lambda to be allocated anyway
 173      */
 174     std::array<real, efptNR> lambda_;
 175
 176     // Access to ISimulator data
 177     //! Handles logging.
 178     FILE* fplog_;
 179     //! Handles communication.
 180     const t_commrec* cr_;
 181     //! Contains user input mdp options.
 182     const t_inputrec* inputrec_;
 183     //! Atom parameters for this domain.
 184     const MDAtoms* mdAtoms_;
 185     //! Manages flop accounting.
 186     t_nrnb* nrnb_;
 187     //! Manages wall cycle accounting.
 188     gmx_wallcycle* wcycle_;
 189     //! Parameters for force calculations.
 190     t_forcerec* fr_;
 191     //! Handles virtual sites.
 192     VirtualSitesHandler* vsite_;
 193     //! The Interactive Molecular Dynamics session.
 194     ImdSession* imdSession_;
 195     //! The pull work object.
 196     pull_t* pull_work_;
 197     //! Schedule of work for each MD step for this task.
 198     MdrunScheduleWorkload* runScheduleWork_;
 199     //! Handles constraints.
 200     Constraints* constr_;
 201     //! Handles enforced rotation.
 202     gmx_enfrot* enforcedRotation_;
 203 };
 204
 205 } // namespace gmx
 206
 207 #endif // GMX_MODULARSIMULATOR_FORCEELEMENT_H