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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 struct TemperatureCouplingData;
62 //! Enum describing whether the thermostat is using full or half step kinetic energy
63 enum class UseFullStepKE
70 //! Enum describing whether the thermostat is reporting conserved energy from the previous step
71 enum class ReportPreviousStepConservedEnergy
79 * \ingroup module_modularsimulator
80 * \brief Element implementing the a velocity-scaling thermostat
82 * This element takes a callback to the propagator and updates the velocity
83 * scaling factor according to the internal temperature coupling implementation.
85 * Note that the concrete implementation is handled by the concrete
86 * implementations of the ITemperatureCouplingImpl interface, while the element
87 * handles the scheduling and interfacing with other elements.
89 class VelocityScalingTemperatureCoupling final : public ISimulatorElement, public ICheckpointHelperClient
93 VelocityScalingTemperatureCoupling(int nstcouple,
95 UseFullStepKE useFullStepKE,
96 ReportPreviousStepConservedEnergy reportPreviousConservedEnergy,
98 int numTemperatureGroups,
99 double couplingTimeStep,
100 const real* referenceTemperature,
101 const real* couplingTime,
102 const real* numDegreesOfFreedom,
103 EnergyData* energyData,
104 TemperatureCoupling couplingType);
106 /*! \brief Register run function for step / time
108 * \param step The step number
109 * \param time The time
110 * \param registerRunFunction Function allowing to register a run function
112 void scheduleTask(Step step, Time time, const RegisterRunFunction& registerRunFunction) override;
114 //! Sanity check at setup time
115 void elementSetup() override;
116 //! No element teardown needed
117 void elementTeardown() override {}
119 //! Contribution to the conserved energy (called by energy data)
120 [[nodiscard]] real conservedEnergyContribution() const;
122 //! Connect this to propagator
123 void connectWithPropagator(const PropagatorThermostatConnection& connectionData);
125 //! ICheckpointHelperClient write checkpoint implementation
126 void saveCheckpointState(std::optional<WriteCheckpointData> checkpointData, const t_commrec* cr) override;
127 //! ICheckpointHelperClient read checkpoint implementation
128 void restoreCheckpointState(std::optional<ReadCheckpointData> checkpointData, const t_commrec* cr) override;
129 //! ICheckpointHelperClient key implementation
130 const std::string& clientID() override;
132 /*! \brief Factory method implementation
134 * \param legacySimulatorData Pointer allowing access to simulator level data
135 * \param builderHelper ModularSimulatorAlgorithmBuilder helper object
136 * \param statePropagatorData Pointer to the \c StatePropagatorData object
137 * \param energyData Pointer to the \c EnergyData object
138 * \param freeEnergyPerturbationData Pointer to the \c FreeEnergyPerturbationData object
139 * \param globalCommunicationHelper Pointer to the \c GlobalCommunicationHelper object
140 * \param offset The step offset at which the thermostat is applied
141 * \param useFullStepKE Whether full step or half step KE is used
142 * \param reportPreviousStepConservedEnergy Report the previous or the current step conserved energy
144 * \return Pointer to the element to be added. Element needs to have been stored using \c storeElement
146 static ISimulatorElement*
147 getElementPointerImpl(LegacySimulatorData* legacySimulatorData,
148 ModularSimulatorAlgorithmBuilderHelper* builderHelper,
149 StatePropagatorData* statePropagatorData,
150 EnergyData* energyData,
151 FreeEnergyPerturbationData* freeEnergyPerturbationData,
152 GlobalCommunicationHelper* globalCommunicationHelper,
154 UseFullStepKE useFullStepKE,
155 ReportPreviousStepConservedEnergy reportPreviousStepConservedEnergy);
158 //! The frequency at which the thermostat is applied
159 const int nstcouple_;
160 //! If != 0, offset the step at which the thermostat is applied
162 //! Whether we're using full step kinetic energy
163 const UseFullStepKE useFullStepKE_;
164 //! Whether we are reporting the conserved energy from the previous step
165 const ReportPreviousStepConservedEnergy reportPreviousConservedEnergy_;
167 //! The number of temperature groups
168 const int numTemperatureGroups_;
169 //! The coupling time step - simulation time step x nstcouple_
170 const double couplingTimeStep_;
171 //! Coupling temperature per group
172 const std::vector<real> referenceTemperature_;
173 //! Coupling time per group
174 const std::vector<real> couplingTime_;
175 //! Number of degrees of freedom per group
176 const std::vector<real> numDegreesOfFreedom_;
177 //! Work exerted by thermostat per group
178 std::vector<double> temperatureCouplingIntegral_;
179 //! Work exerted by thermostat per group (backup from previous step)
180 std::vector<double> temperatureCouplingIntegralPreviousStep_;
182 // TODO: Clarify relationship to data objects and find a more robust alternative to raw pointers (#3583)
183 //! Pointer to the energy data (for ekindata)
184 EnergyData* energyData_;
186 //! Callback to let propagator know that we updated lambda
187 PropagatorCallback propagatorCallback_;
189 //! Set new lambda value (at T-coupling steps)
190 void setLambda(Step step);
192 //! The temperature coupling implementation
193 std::unique_ptr<ITemperatureCouplingImpl> temperatureCouplingImpl_;
195 //! CheckpointHelper identifier
196 const std::string identifier_ = "VelocityScalingTemperatureCoupling";
197 //! Helper function to read from / write to CheckpointData
198 template<CheckpointDataOperation operation>
199 void doCheckpointData(CheckpointData<operation>* checkpointData);
204 #endif // GMX_MODULARSIMULATOR_VELOCITYSCALINGTEMPERATURECOUPLING_H