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35 /*! \libinternal \file
36 * \brief Declares the force element for the modular simulator
38 * \author Pascal Merz <pascal.merz@me.com>
39 * \ingroup module_modularsimulator
42 #ifndef GMX_MODULARSIMULATOR_FORCEELEMENT_H
43 #define GMX_MODULARSIMULATOR_FORCEELEMENT_H
47 #include "gromacs/domdec/dlbtiming.h"
48 #include "gromacs/mdtypes/md_enums.h"
49 #include "gromacs/utility/real.h"
51 #include "modularsimulatorinterfaces.h"
52 #include "topologyholder.h"
64 class FreeEnergyPerturbationElement;
67 class MdrunScheduleWorkload;
68 class StatePropagatorData;
71 * \ingroup module_modularsimulator
72 * \brief Force element
74 * The force element manages the call to do_force(...)
76 class ForceElement final :
77 public ISimulatorElement,
78 public ITopologyHolderClient,
79 public INeighborSearchSignallerClient,
80 public IEnergySignallerClient
84 ForceElement(StatePropagatorData* statePropagatorData,
85 EnergyElement* energyElement,
86 FreeEnergyPerturbationElement* freeEnergyPerturbationElement,
90 const t_inputrec* inputrec,
91 const MDAtoms* mdAtoms,
95 gmx_wallcycle* wcycle,
96 MdrunScheduleWorkload* runScheduleWork,
98 ImdSession* imdSession,
100 gmx_enfrot* enforcedRotation);
102 /*! \brief Register force calculation for step / time
104 * @param step The step number
105 * @param time The time
106 * @param registerRunFunction Function allowing to register a run function
108 void scheduleTask(Step step, Time time, const RegisterRunFunctionPtr& registerRunFunction) override;
110 //! Check that we got the local topology
111 void elementSetup() override;
112 //! No element teardown needed
113 void elementTeardown() override {}
116 //! ITopologyHolderClient implementation
117 void setTopology(const gmx_localtop_t* top) override;
118 //! INeighborSearchSignallerClient implementation
119 SignallerCallbackPtr registerNSCallback() override;
120 //! IEnergySignallerClient implementation
121 SignallerCallbackPtr registerEnergyCallback(EnergySignallerEvent event) override;
122 //! The actual do_force call
123 void run(Step step, Time time, unsigned int flags);
127 //! The next energy calculation step
128 Step nextEnergyCalculationStep_;
129 //! The next energy calculation step
130 Step nextVirialCalculationStep_;
131 //! The next free energy calculation step
132 Step nextFreeEnergyCalculationStep_;
134 //! Pointer to the micro state
135 StatePropagatorData* statePropagatorData_;
136 //! Pointer to the energy element
137 EnergyElement* energyElement_;
138 //! Pointer to the free energy perturbation element
139 FreeEnergyPerturbationElement* freeEnergyPerturbationElement_;
141 //! The local topology - updated by Topology via Client system
142 const gmx_localtop_t* localTopology_;
144 //! Whether we're having a dynamic box
145 const bool isDynamicBox_;
147 //! DD / DLB helper object
148 const DDBalanceRegionHandler ddBalanceRegionHandler_;
150 /* \brief The FEP lambda vector
152 * Used if FEP is off, since do_force
153 * requires lambda to be allocated anyway
155 std::array<real, efptNR> lambda_;
157 // Access to ISimulator data
160 //! Handles communication.
161 const t_commrec* cr_;
162 //! Contains user input mdp options.
163 const t_inputrec* inputrec_;
164 //! Atom parameters for this domain.
165 const MDAtoms* mdAtoms_;
166 //! Manages flop accounting.
168 //! Manages wall cycle accounting.
169 gmx_wallcycle* wcycle_;
170 //! Parameters for force calculations.
172 //! Handles virtual sites.
174 //! The Interactive Molecular Dynamics session.
175 ImdSession* imdSession_;
176 //! The pull work object.
178 //! Helper struct for force calculations.
180 //! Schedule of work for each MD step for this task.
181 MdrunScheduleWorkload* runScheduleWork_;
182 //! Handles enforced rotation.
183 gmx_enfrot* enforcedRotation_;
188 #endif // GMX_MODULARSIMULATOR_FORCEELEMENT_H