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36 * \brief Declares the state 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_STATEPROPAGATORDATA_H
45 #define GMX_MODULARSIMULATOR_STATEPROPAGATORDATA_H
47 #include "gromacs/gpu_utils/hostallocator.h"
48 #include "gromacs/math/paddedvector.h"
49 #include "gromacs/math/vectypes.h"
50 #include "gromacs/mdtypes/checkpointdata.h"
51 #include "gromacs/mdtypes/forcebuffers.h"
52 #include "gromacs/utility/keyvaluetree.h"
54 #include "modularsimulatorinterfaces.h"
55 #include "topologyholder.h"
58 enum class PbcType : int;
67 enum class CheckpointDataOperation;
68 enum class ConstraintVariable;
70 class FreeEnergyPerturbationData;
71 class GlobalCommunicationHelper;
72 class LegacySimulatorData;
73 class ModularSimulatorAlgorithmBuilderHelper;
74 class ObservablesReducer;
77 * \ingroup module_modularsimulator
78 * \brief StatePropagatorData and associated data
80 * The `StatePropagatorData` contains a little more than the pure
81 * statistical-physical micro state, namely the positions,
82 * velocities, forces, and box matrix, as well as a backup of
83 * the positions and box of the last time step. While it takes
84 * part in the simulator loop via its member class `Element`
85 * to be able to backup positions /
86 * boxes and save the current state if needed, it's main purpose
87 * is to offer access to its data via getter methods. All elements
88 * reading or writing to this data need a pointer to the
89 * `StatePropagatorData` and need to request their data explicitly. This
90 * will later simplify the understanding of data dependencies
93 * Note that the `StatePropagatorData` can be converted to and from the
94 * legacy `t_state` object. This is useful when dealing with
95 * functionality which has not yet been adapted to use the new
96 * data approach - of the elements currently implemented, only
97 * domain decomposition, PME load balancing, and the initial
98 * constraining are using this.
100 class StatePropagatorData final
104 StatePropagatorData(int numAtoms,
107 t_state* globalState,
110 bool canMoleculesBeDistributedOverPBC,
111 bool writeFinalConfiguration,
112 const std::string& finalConfigurationFilename,
113 const t_inputrec* inputrec,
114 const t_mdatoms* mdatoms,
115 const gmx_mtop_t& globalTop);
117 //! Destructor (allows forward declaration of internal type)
118 ~StatePropagatorData();
120 // Allow access to state
121 //! Get write access to position vector
122 ArrayRefWithPadding<RVec> positionsView();
123 //! Get read access to position vector
124 ArrayRefWithPadding<const RVec> constPositionsView() const;
125 //! Get write access to previous position vector
126 ArrayRefWithPadding<RVec> previousPositionsView();
127 //! Get read access to previous position vector
128 ArrayRefWithPadding<const RVec> constPreviousPositionsView() const;
129 //! Get write access to velocity vector
130 ArrayRefWithPadding<RVec> velocitiesView();
131 //! Get read access to velocity vector
132 ArrayRefWithPadding<const RVec> constVelocitiesView() const;
133 //! Get write access to force vector
134 ForceBuffersView& forcesView();
135 //! Get read access to force vector
136 const ForceBuffersView& constForcesView() const;
137 //! Get pointer to box
139 //! Get const pointer to box
140 const rvec* constBox() const;
141 //! Get pointer to previous box
143 //! Get const pointer to previous box
144 const rvec* constPreviousBox() const;
145 //! Get the local number of atoms
146 int localNumAtoms() const;
147 //! Get the total number of atoms
148 int totalNumAtoms() const;
150 //! The element taking part in the simulator loop
152 //! Get pointer to element (whose lifetime is managed by this)
154 //! Initial set up for the associated element
157 //! Update the reference temperature
158 void updateReferenceTemperature(ArrayRef<const real> temperatures,
159 ReferenceTemperatureChangeAlgorithm algorithm);
160 //! Helper class handling reference temperature change
161 class ReferenceTemperatureHelper;
163 //! Read everything that can be stored in t_trxframe from a checkpoint file
164 static void readCheckpointToTrxFrame(t_trxframe* trxFrame, ReadCheckpointData readCheckpointData);
165 //! CheckpointHelper identifier
166 static const std::string& checkpointID();
169 // (doxygen doesn't like these)
170 // Classes which need access to legacy state
171 friend class DomDecHelper;
175 //! Default constructor - only used internally
176 StatePropagatorData() = default;
177 //! The total number of atoms in the system
179 //! The local number of atoms
181 //! The position vector
182 PaddedHostVector<RVec> x_;
183 //! The position vector of the previous step
184 PaddedHostVector<RVec> previousX_;
185 //! The velocity vector
186 PaddedHostVector<RVec> v_;
191 //! The box matrix of the previous step
193 //! The DD partitioning count
195 //! The DD partitioning count for index_gl
197 //! The global cg number of the local cgs
198 std::vector<int> cgGl_;
200 //! The global position vector
201 PaddedHostVector<RVec> xGlobal_;
202 //! The global position vector of the previous step
203 PaddedHostVector<RVec> previousXGlobal_;
204 //! The global velocity vector
205 PaddedHostVector<RVec> vGlobal_;
206 //! The global force vector
207 PaddedHostVector<RVec> fGlobal_;
210 std::unique_ptr<Element> element_;
211 //! Instance of reference temperature helper
212 std::unique_ptr<ReferenceTemperatureHelper> referenceTemperatureHelper_;
214 //! Move x_ to previousX_
216 //! OMP helper to move x_ to previousX_
217 void copyPosition(int start, int end);
219 //! Helper function to read from / write to CheckpointData
220 template<CheckpointDataOperation operation>
221 void doCheckpointData(CheckpointData<operation>* checkpointData);
223 // Access to legacy state
224 //! Give ownership of local state resources in legacy format
225 t_state* localState();
226 //! Take ownership of local state resources in legacy format
227 void setLocalState(t_state* state);
228 /*! \brief Deep copy the local state into the provided copy and
231 * In order to minimize reallocations, this function takes as a sink
232 * a local state object owned by the caller, copies the current local
233 * state into it, and returns the same object via a move.
235 std::unique_ptr<t_state> copyLocalState(std::unique_ptr<t_state> copy);
236 //! Get a pointer to the global state
237 t_state* globalState();
238 //! Get a force pointer
239 ForceBuffers* forcePointer();
241 //! Whether we're doing VV and need to reset velocities after the first half step
242 bool vvResetVelocities_;
243 //! Velocities backup for VV
244 PaddedHostVector<RVec> velocityBackup_;
245 //! Function resetting the velocities
246 void resetVelocities();
248 //! Whether planned total number of steps was reached (used for final output only)
249 bool isRegularSimulationEnd_;
250 //! The signalled last step (used for final output only)
253 // Access to ISimulator data
254 //! Full simulation state (only non-nullptr on master rank).
255 t_state* globalState_;
256 //! Local simulation state
257 t_state* localState_;
261 * \ingroup module_modularsimulator
262 * \brief Element for StatePropagatorData
264 * The `StatePropagatorData::Element` takes part in the simulator run, as it might
265 * have to save a valid state at the right moment during the
266 * integration. Placing the StatePropagatorData::Element correctly is the
267 * duty of the simulator builder - this might be automatized later
268 * if we have enough meta-data of the variables (i.e., if
269 * `StatePropagatorData` knows at which time the variables currently are,
270 * and can decide when a valid state (full-time step of all
271 * variables) is reached. The `StatePropagatorData::Element` is also a client of
272 * both the trajectory signaller and writer - it will save a
273 * state for later writeout during the simulator step if it
274 * knows that trajectory writing will occur later in the step,
275 * and it knows how to write to file given a file pointer by
276 * the `TrajectoryElement`. It is also responsible to store
277 * the state for checkpointing.
280 class StatePropagatorData::Element final :
281 public ISimulatorElement,
282 public ITrajectoryWriterClient,
283 public ITrajectorySignallerClient,
284 public ICheckpointHelperClient,
285 public ILastStepSignallerClient
289 Element(StatePropagatorData* statePropagatorData,
295 int nstxout_compressed,
296 bool canMoleculesBeDistributedOverPBC,
297 bool writeFinalConfiguration,
298 std::string finalConfigurationFilename,
299 const t_inputrec* inputrec,
300 const gmx_mtop_t& globalTop);
302 /*! \brief Register run function for step / time
304 * This needs to be called during the integration part of the simulator,
305 * at the moment at which the state is at a full time step. Positioning
306 * this element is the responsibility of the programmer writing the
307 * integration algorithm! If the current step is a trajectory writing
308 * step, StatePropagatorData will save a backup for later writeout.
310 * This is also the place at which the current state becomes the previous
313 * \param step The step number
314 * \param time The time
315 * \param registerRunFunction Function allowing to register a run function
317 void scheduleTask(Step step, Time time, const RegisterRunFunction& registerRunFunction) override;
319 /*! \brief Backup starting velocities
321 * This is only needed for vv, where the first (velocity) half step is only
322 * used to compute the constraint virial, but the velocities need to be reset
324 * TODO: There must be a more elegant solution to this!
326 void elementSetup() override;
328 //! No element teardown needed
329 void elementTeardown() override {}
331 //! Set free energy data
332 void setFreeEnergyPerturbationData(FreeEnergyPerturbationData* freeEnergyPerturbationData);
334 //! ICheckpointHelperClient write checkpoint implementation
335 void saveCheckpointState(std::optional<WriteCheckpointData> checkpointData, const t_commrec* cr) override;
336 //! ICheckpointHelperClient read checkpoint implementation
337 void restoreCheckpointState(std::optional<ReadCheckpointData> checkpointData, const t_commrec* cr) override;
338 //! ICheckpointHelperClient key implementation
339 const std::string& clientID() override;
341 /*! \brief Factory method implementation
343 * \param legacySimulatorData Pointer allowing access to simulator level data
344 * \param builderHelper ModularSimulatorAlgorithmBuilder helper object
345 * \param statePropagatorData Pointer to the \c StatePropagatorData object
346 * \param energyData Pointer to the \c EnergyData object
347 * \param freeEnergyPerturbationData Pointer to the \c FreeEnergyPerturbationData object
348 * \param globalCommunicationHelper Pointer to the \c GlobalCommunicationHelper object
349 * \param observablesReducer Pointer to the \c ObservablesReducer object
351 * \return Pointer to the element to be added. Element needs to have been stored using \c storeElement
353 static ISimulatorElement* getElementPointerImpl(LegacySimulatorData* legacySimulatorData,
354 ModularSimulatorAlgorithmBuilderHelper* builderHelper,
355 StatePropagatorData* statePropagatorData,
356 EnergyData* energyData,
357 FreeEnergyPerturbationData* freeEnergyPerturbationData,
358 GlobalCommunicationHelper* globalCommunicationHelper,
359 ObservablesReducer* observablesReducer);
362 //! Pointer to the associated StatePropagatorData
363 StatePropagatorData* statePropagatorData_;
365 //! The position writeout frequency
367 //! The velocity writeout frequency
369 //! The force writeout frequency
371 //! The compressed position writeout frequency
372 const int nstxout_compressed_;
374 //! Pointer to keep a backup of the state for later writeout
375 std::unique_ptr<t_state> localStateBackup_;
376 /*! \brief Whether the contents of localStateBackup_ are logically valid
378 * This ensures that we don't make a second backup without consuming the
380 bool localStateBackupValid_ = false;
381 //! Step at which next writeout occurs
383 //! Backup current state
386 //! ITrajectorySignallerClient implementation
387 std::optional<SignallerCallback> registerTrajectorySignallerCallback(TrajectoryEvent event) override;
389 //! ITrajectoryWriterClient implementation
390 std::optional<ITrajectoryWriterCallback> registerTrajectoryWriterCallback(TrajectoryEvent event) override;
392 //! ILastStepSignallerClient implementation (used for final output only)
393 std::optional<SignallerCallback> registerLastStepCallback() override;
395 //! Callback writing the state to file
396 void write(gmx_mdoutf* outf, Step step, Time time);
398 // TODO: Clarify relationship to data objects and find a more robust alternative to raw pointers (#3583)
399 //! Pointer to the free energy perturbation data (for trajectory writing only)
400 FreeEnergyPerturbationData* freeEnergyPerturbationData_;
402 //! No trajectory writer setup needed
403 void trajectoryWriterSetup(gmx_mdoutf gmx_unused* outf) override {}
404 //! Trajectory writer teardown - write final coordinates
405 void trajectoryWriterTeardown(gmx_mdoutf* outf) override;
406 //! A dummy CheckpointData - remove when we stop using the legacy trajectory writing function
407 WriteCheckpointDataHolder dummyCheckpointDataHolder_;
409 //! Whether planned total number of steps was reached (used for final output only)
410 bool isRegularSimulationEnd_;
411 //! The signalled last step (used for final output only)
413 //! Whether system can have molecules distributed over PBC boundaries (used for final output only)
414 const bool canMoleculesBeDistributedOverPBC_;
415 //! Whether system has molecules self-interacting through PBC (used for final output only)
416 const bool systemHasPeriodicMolecules_;
417 //! The PBC type (used for final output only)
418 const PbcType pbcType_;
419 //! The (planned) last step - determines whether final configuration is written (used for final output only)
420 const Step lastPlannedStep_;
421 //! Whether final configuration was chosen in mdrun options (used for final output only)
422 const bool writeFinalConfiguration_;
423 //! The filename of the final configuration file (used for final output only)
424 const std::string finalConfigurationFilename_;
426 // Access to ISimulator data
429 //! Handles communication.
430 const t_commrec* cr_;
431 //! Full system topology.
432 const gmx_mtop_t& top_global_;
437 #endif // GMX_MODULARSIMULATOR_STATEPROPAGATORDATA_H