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36 * \brief Declares the force element for the modular simulator
38 * This element calculates the forces, with or without shells or
39 * flexible constraints.
41 * \author Pascal Merz <pascal.merz@me.com>
42 * \ingroup module_modularsimulator
44 * This header is only used within the modular simulator module
47 #ifndef GMX_MODULARSIMULATOR_FORCEELEMENT_H
48 #define GMX_MODULARSIMULATOR_FORCEELEMENT_H
52 #include "gromacs/domdec/dlbtiming.h"
53 #include "gromacs/mdtypes/md_enums.h"
54 #include "gromacs/utility/enumerationhelpers.h"
55 #include "gromacs/utility/real.h"
57 #include "modularsimulatorinterfaces.h"
58 #include "topologyholder.h"
63 class CpuPpLongRangeNonbondeds;
71 class FreeEnergyPerturbationData;
72 class GlobalCommunicationHelper;
74 class LegacySimulatorData;
76 class MdrunScheduleWorkload;
77 class ModularSimulatorAlgorithmBuilderHelper;
78 class ObservablesReducer;
79 class StatePropagatorData;
80 class VirtualSitesHandler;
83 * \ingroup module_modularsimulator
84 * \brief Force element
86 * The force element manages the call to either
87 * do_force(...) or relax_shell_flexcon(...)
89 class ForceElement final :
90 public ISimulatorElement,
91 public ITopologyHolderClient,
92 public INeighborSearchSignallerClient,
93 public IEnergySignallerClient,
94 public IDomDecHelperClient
98 ForceElement(StatePropagatorData* statePropagatorData,
99 EnergyData* energyData,
100 FreeEnergyPerturbationData* freeEnergyPerturbationData,
105 const t_inputrec* inputrec,
106 const MDAtoms* mdAtoms,
109 gmx_wallcycle* wcycle,
110 MdrunScheduleWorkload* runScheduleWork,
111 VirtualSitesHandler* vsite,
112 ImdSession* imdSession,
115 const gmx_mtop_t& globalTopology,
116 gmx_enfrot* enforcedRotation);
118 /*! \brief Register force calculation for step / time
120 * \param step The step number
121 * \param time The time
122 * \param registerRunFunction Function allowing to register a run function
124 void scheduleTask(Step step, Time time, const RegisterRunFunction& registerRunFunction) override;
126 //! Check that we got the local topology
127 void elementSetup() override;
128 //! Print some final output
129 void elementTeardown() override;
131 /*! \brief Factory method implementation
133 * \param legacySimulatorData Pointer allowing access to simulator level data
134 * \param builderHelper ModularSimulatorAlgorithmBuilder helper object
135 * \param statePropagatorData Pointer to the \c StatePropagatorData object
136 * \param energyData Pointer to the \c EnergyData object
137 * \param freeEnergyPerturbationData Pointer to the \c FreeEnergyPerturbationData object
138 * \param globalCommunicationHelper Pointer to the \c GlobalCommunicationHelper object
139 * \param observablesReducer Pointer to the \c ObservablesReducer object
141 * \return Pointer to the element to be added. Element needs to have been stored using \c storeElement
143 static ISimulatorElement* getElementPointerImpl(LegacySimulatorData* legacySimulatorData,
144 ModularSimulatorAlgorithmBuilderHelper* builderHelper,
145 StatePropagatorData* statePropagatorData,
146 EnergyData* energyData,
147 FreeEnergyPerturbationData* freeEnergyPerturbationData,
148 GlobalCommunicationHelper* globalCommunicationHelper,
149 ObservablesReducer* observablesReducer);
151 //! Callback on domain decomposition repartitioning
152 DomDecCallback registerDomDecCallback() override;
155 //! ITopologyHolderClient implementation
156 void setTopology(const gmx_localtop_t* top) override;
157 //! INeighborSearchSignallerClient implementation
158 std::optional<SignallerCallback> registerNSCallback() override;
159 //! IEnergySignallerClient implementation
160 std::optional<SignallerCallback> registerEnergyCallback(EnergySignallerEvent event) override;
161 //! The actual do_force call
162 template<bool doShellFC>
163 void run(Step step, Time time, unsigned int flags);
165 //! The shell / FC helper struct
166 gmx_shellfc_t* shellfc_;
167 //! Whether shells or flexible constraints are present
168 const bool doShellFC_;
172 //! The next energy calculation step
173 Step nextEnergyCalculationStep_;
174 //! The next energy calculation step
175 Step nextVirialCalculationStep_;
176 //! The next free energy calculation step
177 Step nextFreeEnergyCalculationStep_;
179 // TODO: Clarify relationship to data objects and find a more robust alternative to raw pointers (#3583)
180 //! Pointer to the micro state
181 StatePropagatorData* statePropagatorData_;
182 //! Pointer to the energy data
183 EnergyData* energyData_;
184 //! Pointer to the free energy perturbation data
185 FreeEnergyPerturbationData* freeEnergyPerturbationData_;
187 //! The local topology - updated by Topology via Client system
188 const gmx_localtop_t* localTopology_;
190 //! Whether we're having a dynamic box
191 const bool isDynamicBox_;
192 //! Whether we're being verbose
193 const bool isVerbose_;
194 //! The number of shell relaxation steps we did
195 Step nShellRelaxationSteps_;
197 //! DD / DLB helper object
198 const DDBalanceRegionHandler ddBalanceRegionHandler_;
199 //! Long range force calculator
200 std::unique_ptr<CpuPpLongRangeNonbondeds> longRangeNonbondeds_;
202 /* \brief The FEP lambda vector
204 * Used if FEP is off, since do_force
205 * requires lambda to be allocated anyway
207 gmx::EnumerationArray<FreeEnergyPerturbationType, real> lambda_;
209 // Access to ISimulator data
212 //! Handles communication.
213 const t_commrec* cr_;
214 //! Contains user input mdp options.
215 const t_inputrec* inputrec_;
216 //! Atom parameters for this domain.
217 const MDAtoms* mdAtoms_;
218 //! Manages flop accounting.
220 //! Manages wall cycle accounting.
221 gmx_wallcycle* wcycle_;
222 //! Parameters for force calculations.
224 //! Handles virtual sites.
225 VirtualSitesHandler* vsite_;
226 //! The Interactive Molecular Dynamics session.
227 ImdSession* imdSession_;
228 //! The pull work object.
230 //! Schedule of work for each MD step for this task.
231 MdrunScheduleWorkload* runScheduleWork_;
232 //! Handles constraints.
233 Constraints* constr_;
234 //! Handles enforced rotation.
235 gmx_enfrot* enforcedRotation_;
240 #endif // GMX_MODULARSIMULATOR_FORCEELEMENT_H