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36 * \brief Declares the constraint element for the modular simulator
38 * \author Pascal Merz <pascal.merz@me.com>
39 * \ingroup module_modularsimulator
41 * This header is only used within the modular simulator module
44 #ifndef GMX_MODULARSIMULATOR_CONSTRAINTELEMENT_H
45 #define GMX_MODULARSIMULATOR_CONSTRAINTELEMENT_H
47 #include "gromacs/mdlib/constr.h"
49 #include "modularsimulatorinterfaces.h"
55 class FreeEnergyPerturbationData;
56 class GlobalCommunicationHelper;
57 class LegacySimulatorData;
58 class ModularSimulatorAlgorithmBuilderHelper;
59 class StatePropagatorData;
62 * \ingroup module_modularsimulator
63 * \brief Constraints element
65 * The ConstraintsElement is implemented for the position-and-velocity and the
66 * velocity-only case. It does not change the constraint implementation itself,
67 * but uses the current constraints implementation and the data management
68 * introduced with the modular simulator.
70 * \tparam variable The constraining variable
72 template<ConstraintVariable variable>
73 class ConstraintsElement final :
74 public ISimulatorElement,
75 public IEnergySignallerClient,
76 public ITrajectorySignallerClient,
77 public ILoggingSignallerClient
81 ConstraintsElement(Constraints* constr,
82 StatePropagatorData* statePropagatorData,
83 EnergyData* energyData,
84 FreeEnergyPerturbationData* freeEnergyPerturbationData,
87 const t_inputrec* inputrec,
88 const t_mdatoms* mdAtoms);
90 /*! \brief Register constraining function for step / time
92 * Under LF, this is expected to be run once, constraining positions and velocities
93 * Under VV, this is expected to be run twice, once contraining velocities only,
94 * a second time constraining positions and velocities.
96 * \param step The step number
97 * \param time The time
98 * \param registerRunFunction Function allowing to register a run function
100 void scheduleTask(Step step, Time time, const RegisterRunFunction& registerRunFunction) override;
102 /*! \brief Performs inital constraining
103 * \todo Should this rather happen at grompp time? Right position of this operation is currently
104 * depending on the integrator algorithm (after domdec, before compute globals...),
105 * so doing this earlier would be much more stable!
107 void elementSetup() override;
108 //! No element teardown needed
109 void elementTeardown() override {}
111 /*! \brief Factory method implementation
113 * \param legacySimulatorData Pointer allowing access to simulator level data
114 * \param builderHelper ModularSimulatorAlgorithmBuilder helper object
115 * \param statePropagatorData Pointer to the \c StatePropagatorData object
116 * \param energyData Pointer to the \c EnergyData object
117 * \param freeEnergyPerturbationData Pointer to the \c FreeEnergyPerturbationData object
118 * \param globalCommunicationHelper Pointer to the \c GlobalCommunicationHelper object
120 * \return Pointer to the element to be added. Element needs to have been stored using \c storeElement
122 static ISimulatorElement* getElementPointerImpl(LegacySimulatorData* legacySimulatorData,
123 ModularSimulatorAlgorithmBuilderHelper* builderHelper,
124 StatePropagatorData* statePropagatorData,
125 EnergyData* energyData,
126 FreeEnergyPerturbationData* freeEnergyPerturbationData,
127 GlobalCommunicationHelper* globalCommunicationHelper);
130 //! The actual constraining computation
131 void apply(Step step, bool calculateVirial, bool writeLog, bool writeEnergy);
133 //! IEnergySignallerClient implementation
134 std::optional<SignallerCallback> registerEnergyCallback(EnergySignallerEvent event) override;
135 //! ITrajectorySignallerClient implementation
136 std::optional<SignallerCallback> registerTrajectorySignallerCallback(TrajectoryEvent event) override;
137 //! ILoggingSignallerClient implementation
138 std::optional<SignallerCallback> registerLoggingCallback() override;
140 //! The next energy calculation step
141 Step nextVirialCalculationStep_;
142 //! The next energy writing step
143 Step nextEnergyWritingStep_;
144 //! The next logging step
145 Step nextLogWritingStep_;
147 //! Whether we're master rank
148 const bool isMasterRank_;
150 // TODO: Clarify relationship to data objects and find a more robust alternative to raw pointers (#3583)
151 //! Pointer to the micro state
152 StatePropagatorData* statePropagatorData_;
153 //! Pointer to the energy data
154 EnergyData* energyData_;
155 //! Pointer to the free energy perturbation data
156 FreeEnergyPerturbationData* freeEnergyPerturbationData_;
158 // Access to ISimulator data
159 //! Handles constraints.
160 Constraints* constr_;
163 //! Contains user input mdp options.
164 const t_inputrec* inputrec_;
165 //! Atom parameters for this domain.
166 const t_mdatoms* mdAtoms_;
171 #endif // GMX_MODULARSIMULATOR_CONSTRAINTELEMENT_H