src/gromacs/modularsimulator/shellfcelement.h

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  35 /*! \libinternal
  36  * \brief Declares the shell / flex constraints element for the modular simulator
  37  *
  38  * \author Pascal Merz <pascal.merz@me.com>
  39  * \ingroup module_modularsimulator
  40  */
  41
  42 #ifndef GMX_MODULARSIMULATOR_SHELLFCELEMENT_H
  43 #define GMX_MODULARSIMULATOR_SHELLFCELEMENT_H
  44
  45 #include "gromacs/domdec/dlbtiming.h"
  46
  47 #include "modularsimulatorinterfaces.h"
  48 #include "topologyholder.h"
  49
  50 struct gmx_shellfc_t;
  51 struct gmx_wallcycle;
  52 struct pull_t;
  53 struct t_fcdata;
  54 struct t_nrnb;
  55
  56 namespace gmx
  57 {
  58 class Awh;
  59 class EnergyElement;
  60 class ImdSession;
  61 class MDAtoms;
  62 class MdScheduleWorkload;
  63 class StatePropagatorData;
  64
  65 //! \addtogroup module_modularsimulator
  66 //! \{
  67
  68 /*! \libinternal
  69  * \brief Shell & flex constraints element
  70  *
  71  * The ShellFCElement manages the call to relax_shell_flexcon(...)
  72  */
  73 class ShellFCElement final :
  74     public           ISimulatorElement,
  75     public           ITopologyHolderClient,
  76     public           INeighborSearchSignallerClient,
  77     public           IEnergySignallerClient
  78 {
  79     public:
  80         //! Constructor
  81         ShellFCElement(
  82             StatePropagatorData *statePropagatorData,
  83             EnergyElement       *energyElement,
  84             bool                 isVerbose,
  85             bool                 isDynamicBox,
  86             FILE                *fplog,
  87             const t_commrec     *cr,
  88             const t_inputrec    *inputrec,
  89             const MDAtoms       *mdAtoms,
  90             t_nrnb              *nrnb,
  91             t_forcerec          *fr,
  92             t_fcdata            *fcd,
  93             gmx_wallcycle       *wcycle,
  94             MdScheduleWorkload  *mdScheduleWork,
  95             gmx_vsite_t         *vsite,
  96             ImdSession          *imdSession,
  97             pull_t              *pull_work,
  98             Constraints         *constr,
  99             const gmx_mtop_t    *globalTopology);
 100
 101         /*! \brief Register shell / flex constraint calculation for step / time
 102          *
 103          * @param step                 The step number
 104          * @param time                 The time
 105          * @param registerRunFunction  Function allowing to register a run function
 106          */
 107         void scheduleTask(
 108             Step step, Time time,
 109             const RegisterRunFunctionPtr &registerRunFunction) override;
 110
 111         //! Check that we got the local topology
 112         void elementSetup() override;
 113         //! Print some final output
 114         void elementTeardown() override;
 115
 116         //! Whether either shells or flexible constraints are used
 117         static bool doShellsOrFlexConstraints(const gmx_mtop_t *mtop, int nflexcon);
 118
 119     private:
 120         //! ITopologyHolderClient implementation
 121         void setTopology(const gmx_localtop_t *top) override;
 122         //! INeighborSearchSignallerClient implementation
 123         SignallerCallbackPtr registerNSCallback() override;
 124         //! IEnergySignallerClient implementation
 125         SignallerCallbackPtr registerEnergyCallback(EnergySignallerEvent event) override;
 126         //! The actual do_force call
 127         void run(Step step, Time time, unsigned int flags);
 128
 129         //! The shell / FC helper struct
 130         gmx_shellfc_t *shellfc_;
 131
 132         //! The next NS step
 133         Step nextNSStep_;
 134         //! The next energy calculation step
 135         Step nextEnergyCalculationStep_;
 136         //! The next energy calculation step
 137         Step nextVirialCalculationStep_;
 138         //! The next free energy calculation step
 139         Step nextFreeEnergyCalculationStep_;
 140
 141         //! Pointer to the micro state
 142         StatePropagatorData *statePropagatorData_;
 143         //! Pointer to the energy element
 144         EnergyElement       *energyElement_;
 145
 146         //! The local topology - updated by Topology via Client system
 147         const gmx_localtop_t *localTopology_;
 148
 149         //! Whether we're having a dynamic box
 150         const bool isDynamicBox_;
 151         //! Whether we're being verbose
 152         const bool isVerbose_;
 153         //! The number of shell relaxation steps we did
 154         Step       nSteps_;
 155
 156         //! DD / DLB helper object
 157         const DDBalanceRegionHandler ddBalanceRegionHandler_;
 158
 159         // Access to ISimulator data
 160         //! Handles logging.
 161         FILE               *fplog_;
 162         //! Handles communication.
 163         const t_commrec    *cr_;
 164         //! Contains user input mdp options.
 165         const t_inputrec   *inputrec_;
 166         //! Atom parameters for this domain.
 167         const MDAtoms      *mdAtoms_;
 168         //! Manages flop accounting.
 169         t_nrnb             *nrnb_;
 170         //! Manages wall cycle accounting.
 171         gmx_wallcycle      *wcycle_;
 172         //! Parameters for force calculations.
 173         t_forcerec         *fr_;
 174         //! Handles virtual sites.
 175         gmx_vsite_t        *vsite_;
 176         //! The Interactive Molecular Dynamics session.
 177         ImdSession         *imdSession_;
 178         //! The pull work object.
 179         pull_t             *pull_work_;
 180         //! Helper struct for force calculations.
 181         t_fcdata           *fcd_;
 182         //! Schedule of work for each MD step for this task.
 183         MdScheduleWorkload *mdScheduleWork_;
 184         //! Handles constraints.
 185         Constraints        *constr_;
 186 };
 187
 188 //! \}
 189 }      // namespace gmx
 190
 191 #endif // GMX_MODULARSIMULATOR_SHELLFCELEMENT_H