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35 /*! \libinternal \file
36 * \brief Declares the state for the modular simulator
38 * \author Pascal Merz <pascal.merz@me.com>
39 * \ingroup module_modularsimulator
42 #ifndef GMX_MODULARSIMULATOR_STATEPROPAGATORDATA_H
43 #define GMX_MODULARSIMULATOR_STATEPROPAGATORDATA_H
45 #include "gromacs/gpu_utils/hostallocator.h"
46 #include "gromacs/math/paddedvector.h"
47 #include "gromacs/math/vectypes.h"
49 #include "modularsimulatorinterfaces.h"
50 #include "topologyholder.h"
60 enum class ConstraintVariable;
61 class FreeEnergyPerturbationElement;
64 * \ingroup module_modularsimulator
65 * \brief StatePropagatorData and associated data
67 * The `StatePropagatorData` contains a little more than the pure
68 * statistical-physical micro state, namely the positions,
69 * velocities, forces, and box matrix, as well as a backup of
70 * the positions and box of the last time step. While it takes
71 * part in the simulator loop to be able to backup positions /
72 * boxes and save the current state if needed, it's main purpose
73 * is to offer access to its data via getter methods. All elements
74 * reading or writing to this data need a pointer to the
75 * `StatePropagatorData` and need to request their data explicitly. This
76 * will later simplify the understanding of data dependencies
79 * The `StatePropagatorData` takes part in the simulator run, as it might
80 * have to save a valid state at the right moment during the
81 * integration. Placing the StatePropagatorData correctly is for now the
82 * duty of the simulator builder - this might be automatized later
83 * if we have enough meta-data of the variables (i.e., if
84 * `StatePropagatorData` knows at which time the variables currently are,
85 * and can decide when a valid state (full-time step of all
86 * variables) is reached. The `StatePropagatorData` is also a client of
87 * both the trajectory signaller and writer - it will save a
88 * state for later writeout during the simulator step if it
89 * knows that trajectory writing will occur later in the step,
90 * and it knows how to write to file given a file pointer by
91 * the `TrajectoryElement`.
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 :
101 public ISimulatorElement,
102 public ITrajectoryWriterClient,
103 public ITrajectorySignallerClient,
104 public ICheckpointHelperClient,
105 public ILastStepSignallerClient
109 StatePropagatorData(int numAtoms,
112 t_state* globalState,
116 int nstxout_compressed,
118 FreeEnergyPerturbationElement* freeEnergyPerturbationElement,
119 const TopologyHolder* topologyHolder,
120 bool canMoleculesBeDistributedOverPBC,
121 bool writeFinalConfiguration,
122 std::string finalConfigurationFilename,
123 const t_inputrec* inputrec,
124 const t_mdatoms* mdatoms);
126 // Allow access to state
127 //! Get write access to position vector
128 ArrayRefWithPadding<RVec> positionsView();
129 //! Get read access to position vector
130 ArrayRefWithPadding<const RVec> constPositionsView() const;
131 //! Get write access to previous position vector
132 ArrayRefWithPadding<RVec> previousPositionsView();
133 //! Get read access to previous position vector
134 ArrayRefWithPadding<const RVec> constPreviousPositionsView() const;
135 //! Get write access to velocity vector
136 ArrayRefWithPadding<RVec> velocitiesView();
137 //! Get read access to velocity vector
138 ArrayRefWithPadding<const RVec> constVelocitiesView() const;
139 //! Get write access to force vector
140 ArrayRefWithPadding<RVec> forcesView();
141 //! Get read access to force vector
142 ArrayRefWithPadding<const RVec> constForcesView() const;
143 //! Get pointer to box
145 //! Get const pointer to box
146 const rvec* constBox();
147 //! Get pointer to previous box
149 //! Get const pointer to previous box
150 const rvec* constPreviousBox();
151 //! Get the local number of atoms
154 /*! \brief Register run function for step / time
156 * This needs to be called during the integration part of the simulator,
157 * at the moment at which the state is at a full time step. Positioning
158 * this element is the responsibility of the programmer writing the
159 * integration algorithm! If the current step is a trajectory writing
160 * step, StatePropagatorData will save a backup for later writeout.
162 * This is also the place at which the current state becomes the previous
165 * @param step The step number
166 * @param time The time
167 * @param registerRunFunction Function allowing to register a run function
169 void scheduleTask(Step step, Time time, const RegisterRunFunctionPtr& registerRunFunction) override;
171 /*! \brief Backup starting velocities
173 * This is only needed for vv, where the first (velocity) half step is only
174 * used to compute the constraint virial, but the velocities need to be reset
176 * TODO: There must be a more elegant solution to this!
178 void elementSetup() override;
180 //! No element teardown needed
181 void elementTeardown() override {}
184 // (doxygen doesn't like these)
185 // Classes which need access to legacy state
186 friend class DomDecHelper;
190 //! The total number of atoms in the system
192 //! The position writeout frequency
194 //! The velocity writeout frequency
196 //! The force writeout frequency
198 //! The compressed position writeout frequency
199 int nstxout_compressed_;
201 //! The local number of atoms
203 //! The position vector
204 PaddedHostVector<RVec> x_;
205 //! The position vector of the previous step
206 PaddedHostVector<RVec> previousX_;
207 //! The velocity vector
208 PaddedHostVector<RVec> v_;
210 PaddedHostVector<RVec> f_;
213 //! The box matrix of the previous step
215 //! The DD partitioning count for legacy t_state compatibility
218 //! Move x_ to previousX_
220 //! OMP helper to move x_ to previousX_
221 void copyPosition(int start, int end);
223 // Access to legacy state
224 //! Get a deep copy of the current state in legacy format
225 std::unique_ptr<t_state> localState();
226 //! Update the current state with a state in legacy format
227 void setLocalState(std::unique_ptr<t_state> state);
228 //! Get a pointer to the global state
229 t_state* globalState();
230 //! Get a force pointer
231 PaddedHostVector<gmx::RVec>* forcePointer();
233 //! Pointer to keep a backup of the state for later writeout
234 std::unique_ptr<t_state> localStateBackup_;
235 //! Step at which next writeout occurs
237 //! Backup current state
240 //! ITrajectorySignallerClient implementation
241 SignallerCallbackPtr registerTrajectorySignallerCallback(TrajectoryEvent event) override;
243 //! ITrajectoryWriterClient implementation
244 ITrajectoryWriterCallbackPtr registerTrajectoryWriterCallback(TrajectoryEvent event) override;
246 //! ICheckpointHelperClient implementation
247 void writeCheckpoint(t_state* localState, t_state* globalState) override;
249 //! ILastStepSignallerClient implementation (used for final output only)
250 SignallerCallbackPtr registerLastStepCallback() override;
252 //! Callback writing the state to file
253 void write(gmx_mdoutf* outf, Step step, Time time);
255 //! Whether we're doing VV and need to reset velocities after the first half step
256 bool vvResetVelocities_;
257 //! Velocities backup for VV
258 PaddedHostVector<RVec> velocityBackup_;
259 //! Function resetting the velocities
260 void resetVelocities();
262 //! Pointer to the free energy perturbation element (for trajectory writing only)
263 FreeEnergyPerturbationElement* freeEnergyPerturbationElement_;
265 //! Whether planned total number of steps was reached (used for final output only)
266 bool isRegularSimulationEnd_;
267 //! The signalled last step (used for final output only)
270 //! Whether system can have molecules distributed over PBC boundaries (used for final output only)
271 const bool canMoleculesBeDistributedOverPBC_;
272 //! Whether system has molecules self-interacting through PBC (used for final output only)
273 const bool systemHasPeriodicMolecules_;
274 //! The PBC type (used for final output only)
276 //! Pointer to the topology (used for final output only)
277 const TopologyHolder* topologyHolder_;
278 //! The (planned) last step - determines whether final configuration is written (used for final output only)
279 const Step lastPlannedStep_;
280 //! Whether final configuration was chosen in mdrun options (used for final output only)
281 const bool writeFinalConfiguration_;
282 //! The filename of the final configuration file (used for final output only)
283 const std::string finalConfigurationFilename_;
285 // Access to ISimulator data
288 //! Handles communication.
289 const t_commrec* cr_;
290 //! Full simulation state (only non-nullptr on master rank).
291 t_state* globalState_;
293 //! No trajectory writer setup needed
294 void trajectoryWriterSetup(gmx_mdoutf gmx_unused* outf) override {}
295 //! Trajectory writer teardown - write final coordinates
296 void trajectoryWriterTeardown(gmx_mdoutf* outf) override;
301 #endif // GMX_MODULARSIMULATOR_STATEPROPAGATORDATA_H