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36 * \brief Declares a velocity-scaling temperature coupling element for
37 * the modular simulator
39 * \author Pascal Merz <pascal.merz@me.com>
40 * \ingroup module_modularsimulator
42 * This header is only used within the modular simulator module
45 #ifndef GMX_MODULARSIMULATOR_VELOCITYSCALINGTEMPERATURECOUPLING_H
46 #define GMX_MODULARSIMULATOR_VELOCITYSCALINGTEMPERATURECOUPLING_H
48 #include "gromacs/utility/arrayref.h"
50 #include "energydata.h"
51 #include "modularsimulatorinterfaces.h"
52 #include "propagator.h"
58 class ITemperatureCouplingImpl;
59 class LegacySimulatorData;
60 class ObservablesReducer;
61 struct TemperatureCouplingData;
63 //! Enum describing whether the thermostat is using full or half step kinetic energy
64 enum class UseFullStepKE
72 * \ingroup module_modularsimulator
73 * \brief Element implementing the a velocity-scaling thermostat
75 * This element takes a callback to the propagator and updates the velocity
76 * scaling factor according to the internal temperature coupling implementation.
78 * Note that the concrete implementation is handled by the concrete
79 * implementations of the ITemperatureCouplingImpl interface, while the element
80 * handles the scheduling and interfacing with other elements.
82 class VelocityScalingTemperatureCoupling final :
83 public ISimulatorElement,
84 public ICheckpointHelperClient,
85 public IEnergySignallerClient
89 VelocityScalingTemperatureCoupling(int nstcouple,
91 UseFullStepKE useFullStepKE,
92 ReportPreviousStepConservedEnergy reportPreviousConservedEnergy,
94 int numTemperatureGroups,
95 double couplingTimeStep,
96 const real* referenceTemperature,
97 const real* couplingTime,
98 const real* numDegreesOfFreedom,
99 EnergyData* energyData,
100 TemperatureCoupling couplingType);
102 /*! \brief Register run function 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 RegisterRunFunction& registerRunFunction) override;
110 //! Sanity check at setup time
111 void elementSetup() override;
112 //! No element teardown needed
113 void elementTeardown() override {}
115 //! Connect this to propagator
116 void connectWithMatchingPropagator(const PropagatorConnection& connectionData,
117 const PropagatorTag& propagatorTag);
119 //! ICheckpointHelperClient write checkpoint implementation
120 void saveCheckpointState(std::optional<WriteCheckpointData> checkpointData, const t_commrec* cr) override;
121 //! ICheckpointHelperClient read checkpoint implementation
122 void restoreCheckpointState(std::optional<ReadCheckpointData> checkpointData, const t_commrec* cr) override;
123 //! ICheckpointHelperClient key implementation
124 const std::string& clientID() override;
126 /*! \brief Factory method implementation
128 * \param legacySimulatorData Pointer allowing access to simulator level data
129 * \param builderHelper ModularSimulatorAlgorithmBuilder helper object
130 * \param statePropagatorData Pointer to the \c StatePropagatorData object
131 * \param energyData Pointer to the \c EnergyData object
132 * \param freeEnergyPerturbationData Pointer to the \c FreeEnergyPerturbationData object
133 * \param globalCommunicationHelper Pointer to the \c GlobalCommunicationHelper object
134 * \param observablesReducer Pointer to the \c ObservablesReducer object
135 * \param propagatorTag Tag of the propagator to connect to
136 * \param offset The step offset at which the thermostat is applied
137 * \param useFullStepKE Whether full step or half step KE is used
138 * \param reportPreviousStepConservedEnergy Report the previous or the current step conserved energy
140 * \return Pointer to the element to be added. Element needs to have been stored using \c storeElement
142 static ISimulatorElement*
143 getElementPointerImpl(LegacySimulatorData* legacySimulatorData,
144 ModularSimulatorAlgorithmBuilderHelper* builderHelper,
145 StatePropagatorData* statePropagatorData,
146 EnergyData* energyData,
147 FreeEnergyPerturbationData* freeEnergyPerturbationData,
148 GlobalCommunicationHelper* globalCommunicationHelper,
149 ObservablesReducer* observablesReducer,
151 UseFullStepKE useFullStepKE,
152 ReportPreviousStepConservedEnergy reportPreviousStepConservedEnergy,
153 const PropagatorTag& propagatorTag);
156 //! Update the reference temperature
157 void updateReferenceTemperature(ArrayRef<const real> temperatures,
158 ReferenceTemperatureChangeAlgorithm algorithm);
160 //! The frequency at which the thermostat is applied
161 const int nstcouple_;
162 //! If != 0, offset the step at which the thermostat is applied
164 //! Whether we're using full step kinetic energy
165 const UseFullStepKE useFullStepKE_;
166 //! Whether we are reporting the conserved energy from the previous step
167 const ReportPreviousStepConservedEnergy reportPreviousConservedEnergy_;
169 //! The number of temperature groups
170 const int numTemperatureGroups_;
171 //! The coupling time step - simulation time step x nstcouple_
172 const double couplingTimeStep_;
173 //! Coupling temperature per group
174 std::vector<real> referenceTemperature_;
175 //! Coupling time per group
176 const std::vector<real> couplingTime_;
177 //! Number of degrees of freedom per group
178 const std::vector<real> numDegreesOfFreedom_;
179 //! Work exerted by thermostat per group
180 std::vector<double> temperatureCouplingIntegral_;
182 //! Current conserved energy contribution
183 real conservedEnergyContribution_;
184 //! Step of current conserved energy contribution
185 Step conservedEnergyContributionStep_;
187 // TODO: Clarify relationship to data objects and find a more robust alternative to raw pointers (#3583)
188 //! Pointer to the energy data (for ekindata)
189 EnergyData* energyData_;
191 //! Callback to let propagator know that we updated lambda
192 PropagatorCallback propagatorCallback_;
194 //! Set new lambda value (at T-coupling steps)
195 void setLambda(Step step);
196 //! Contribution to the conserved energy
197 [[nodiscard]] real conservedEnergyContribution() const;
199 //! The temperature coupling implementation
200 std::unique_ptr<ITemperatureCouplingImpl> temperatureCouplingImpl_;
202 //! CheckpointHelper identifier
203 const std::string identifier_ = "VelocityScalingTemperatureCoupling";
204 //! Helper function to read from / write to CheckpointData
205 template<CheckpointDataOperation operation>
206 void doCheckpointData(CheckpointData<operation>* checkpointData);
208 //! IEnergySignallerClient implementation
209 std::optional<SignallerCallback> registerEnergyCallback(EnergySignallerEvent event) override;
210 //! The next communicated energy calculation step
211 Step nextEnergyCalculationStep_;
216 #endif // GMX_MODULARSIMULATOR_VELOCITYSCALINGTEMPERATURECOUPLING_H