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35 /*! \libinternal \file
36 * \brief Declares the constraint element for the modular simulator
38 * \author Pascal Merz <pascal.merz@me.com>
39 * \ingroup module_modularsimulator
42 #ifndef GMX_MODULARSIMULATOR_CONSTRAINTELEMENT_H
43 #define GMX_MODULARSIMULATOR_CONSTRAINTELEMENT_H
45 #include "gromacs/mdlib/constr.h"
47 #include "modularsimulatorinterfaces.h"
53 class FreeEnergyPerturbationElement;
54 class StatePropagatorData;
57 * \ingroup module_modularsimulator
58 * \brief Constraints element
60 * The ConstraintsElement is implemented for the position-and-velocity and the
61 * velocity-only case. It does not change the constraint implementation itself,
62 * but uses the current constraints implementation and the data management
63 * introduced with the modular simulator.
65 * @tparam variable The constraining variable
67 template<ConstraintVariable variable>
68 class ConstraintsElement final :
69 public ISimulatorElement,
70 public IEnergySignallerClient,
71 public ITrajectorySignallerClient,
72 public ILoggingSignallerClient
76 ConstraintsElement(Constraints* constr,
77 StatePropagatorData* statePropagatorData,
78 EnergyElement* energyElement,
79 FreeEnergyPerturbationElement* freeEnergyPerturbationElement,
82 const t_inputrec* inputrec,
83 const t_mdatoms* mdAtoms);
85 /*! \brief Register constraining function for step / time
87 * Under LF, this is expected to be run once, constraining positions and velocities
88 * Under VV, this is expected to be run twice, once contraining velocities only,
89 * a second time constraining positions and velocities.
91 * @param step The step number
92 * @param time The time
93 * @param registerRunFunction Function allowing to register a run function
95 void scheduleTask(Step step, Time time, const RegisterRunFunctionPtr& registerRunFunction) override;
97 /*! \brief Performs inital constraining
98 * \todo Should this rather happen at grompp time? Right position of this operation is currently
99 * depending on the integrator algorithm (after domdec, before compute globals...),
100 * so doing this earlier would be much more stable!
102 void elementSetup() override;
103 //! No element teardown needed
104 void elementTeardown() override {}
107 //! The actual constraining computation
108 void apply(Step step, bool calculateVirial, bool writeLog, bool writeEnergy);
110 //! IEnergySignallerClient implementation
111 SignallerCallbackPtr registerEnergyCallback(EnergySignallerEvent event) override;
112 //! ITrajectorySignallerClient implementation
113 SignallerCallbackPtr registerTrajectorySignallerCallback(TrajectoryEvent event) override;
114 //! ILoggingSignallerClient implementation
115 SignallerCallbackPtr registerLoggingCallback() override;
117 //! The next energy calculation step
118 Step nextVirialCalculationStep_;
119 //! The next energy writing step
120 Step nextEnergyWritingStep_;
121 //! The next logging step
122 Step nextLogWritingStep_;
124 //! Whether we're master rank
125 const bool isMasterRank_;
127 //! Pointer to the micro state
128 StatePropagatorData* statePropagatorData_;
129 //! Pointer to the energy element
130 EnergyElement* energyElement_;
131 //! Pointer to the free energy perturbation element (only for initial constraining)
132 FreeEnergyPerturbationElement* freeEnergyPerturbationElement_;
134 // Access to ISimulator data
135 //! Handles constraints.
136 Constraints* constr_;
139 //! Contains user input mdp options.
140 const t_inputrec* inputrec_;
141 //! Atom parameters for this domain.
142 const t_mdatoms* mdAtoms_;
147 #endif // GMX_MODULARSIMULATOR_CONSTRAINTELEMENT_H