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37 * \defgroup module_awh Accelerated weight histogram (AWH) method
38 * \ingroup group_mdrun
40 * Implements the "accelerated weight histogram" sampling method.
42 * This class provides the interface between the AWH module and
43 * other modules using it. Currently AWH can only act on COM pull
44 * reaction coordinates, but this can easily be extended to other
45 * types of reaction coordinates.
47 * \author Viveca Lindahl
48 * \author Berk Hess <hess@kth.se>
49 * \author Magnus Lundborg
52 /*! \libinternal \file
55 * Declares the Awh class.
57 * \author Viveca Lindahl
58 * \author Berk Hess <hess@kth.se>
72 #include "gromacs/math/vectypes.h"
73 #include "gromacs/utility/basedefinitions.h"
75 struct gmx_multisim_t;
83 enum class PbcType : int;
93 struct BiasCoupledToSystem;
94 class ForceWithVirial;
97 * \brief Coupling of the accelerated weight histogram method (AWH) with the system.
99 * AWH calculates the free energy along order parameters of the system.
100 * Free energy barriers are overcome by adaptively tuning a bias potential along
101 * the order parameter such that the biased distribution along the parameter
102 * converges toward a chosen target distribution.
104 * The Awh class takes care of the coupling between the system and the AWH
105 * bias(es). The Awh class contains one or more BiasCoupledToSystem objects.
106 * The BiasCoupledToSystem class takes care of the reaction coordinate input
107 * and force output for the single Bias object it containts.
109 * \todo Update parameter reading and checkpointing, when general C++ framework is ready.
114 /*! \brief Construct an AWH at the start of a simulation.
116 * AWH will here also register itself with the pull struct as the
117 * potential provider for the pull coordinates given as AWH coordinates
118 * in the user input. This allows AWH to later apply the bias force to
119 * these coordinate in \ref Awh::applyBiasForcesAndUpdateBias.
121 * \param[in,out] fplog General output file, normally md.log, can be nullptr.
122 * \param[in] inputRecord General input parameters (as set up by grompp).
123 * \param[in] commRecord Struct for communication, can be nullptr.
124 * \param[in] multiSimRecord Multi-sim handler
125 * \param[in] awhParams AWH input parameters, consistent with the relevant
126 * parts of \p inputRecord (as set up by grompp).
127 * \param[in] biasInitFilename Name of file to read PMF and target from.
128 * \param[in,out] pull_work Pointer to a pull struct which AWH will
129 * couple to, has to be initialized, is assumed not to change during the
130 * lifetime of the Awh object.
131 * \param[in] numLambdaStates The number of free energy lambda states.
132 * \param[in] lambdaState The initial free energy lambda state of the system.
133 * \throws InvalidInputError If there is user input (or combinations thereof) that is not allowed.
136 const t_inputrec& inputRecord,
137 const t_commrec* commRecord,
138 const gmx_multisim_t* multiSimRecord,
139 const AwhParams& awhParams,
140 const std::string& biasInitFilename,
147 /*! \brief Peform an AWH update, to be called every MD step.
149 * An update has two tasks: apply the bias force and improve
150 * the bias and the free energy estimate that AWH keeps internally.
152 * For the first task, AWH retrieves the pull coordinate values from the pull struct.
153 * With these, the bias potential and forces are calculated.
154 * The bias force together with the atom forces and virial
155 * are passed on to pull which applies the bias force to the atoms.
156 * This is done at every step.
158 * Secondly, coordinate values are regularly sampled and kept by AWH.
159 * Convergence of the bias and free energy estimate is achieved by
160 * updating the AWH bias state after a certain number of samples has been collected.
162 * \note Requires that pull_potential from pull.h has been called first
163 * since AWH needs the current coordinate values (the pull code checks
166 * \param[in] pbcType Type of periodic boundary conditions.
167 * \param[in] masses Atoms masses.
168 * \param[in] neighborLambdaEnergies An array containing the energy of the system
169 * in neighboring lambdas. The array is of length numLambdas+1, where numLambdas is
170 * the number of free energy lambda states. Element 0 in the array is the energy
171 * of the current state and elements 1..numLambdas contain the energy of the system in the
172 * neighboring lambda states (also including the current state). When there are no free
173 * energy lambda state dimensions this can be empty.
174 * \param[in] neighborLambdaDhdl An array containing the dHdL at the neighboring lambda
175 * points. The array is of length numLambdas+1, where numLambdas is the number of free
176 * energy lambda states. Element 0 in the array is the dHdL
177 * of the current state and elements 1..numLambdas contain the dHdL of the system in the
178 * neighboring lambda states (also including the current state). When there are no free
179 * energy lambda state dimensions this can be empty.
180 * \param[in] box Box vectors.
181 * \param[in,out] forceWithVirial Force and virial buffers, should cover at least the local atoms.
183 * \param[in] step The current MD step.
184 * \param[in,out] wallcycle Wallcycle counter, can be nullptr.
185 * \param[in,out] fplog General output file, normally md.log, can be nullptr.
186 * \returns the potential energy for the bias.
188 real applyBiasForcesAndUpdateBias(PbcType pbcType,
190 ArrayRef<const double> neighborLambdaEnergies,
191 ArrayRef<const double> neighborLambdaDhdl,
193 gmx::ForceWithVirial* forceWithVirial,
196 gmx_wallcycle* wallcycle,
200 * Update the AWH history in preparation for writing to checkpoint file.
202 * Should be called at least on the master rank at checkpoint steps.
204 * Should be called with a valid \p awhHistory (is checked).
206 * \param[in,out] awhHistory AWH history to set.
208 void updateHistory(AwhHistory* awhHistory) const;
211 * Allocate and initialize an AWH history with the given AWH state.
213 * This function should be called at the start of a new simulation
214 * at least on the master rank.
215 * Note that only constant data will be initialized here.
216 * History data is set by \ref Awh::updateHistory.
218 * \returns a shared pointer to the AWH history on the rank that does I/O, nullptr otherwise.
220 std::shared_ptr<AwhHistory> initHistoryFromState() const;
222 /*! \brief Restore the AWH state from the given history.
224 * Should be called on all ranks (for internal MPI broadcast).
225 * Should pass a point to an AwhHistory on the master rank that
226 * is compatible with the AWH setup in this simulation. Will throw
227 * an exception if it is not compatible.
229 * \param[in] awhHistory AWH history to restore from.
231 void restoreStateFromHistory(const AwhHistory* awhHistory);
233 /*! \brief Fills the AWH data block of an energy frame with data at certain steps.
235 * \param[in] step The current MD step.
236 * \param[in,out] fr Energy data frame.
238 void writeToEnergyFrame(int64_t step, t_enxframe* fr) const;
240 /*! \brief Returns string "AWH" for registering AWH as an external potential provider with the pull module.
242 static const char* externalPotentialString();
244 /*! \brief Register the AWH biased coordinates with pull.
246 * This function is public because it needs to be called by grompp
247 * (and is otherwise only called by Awh()).
248 * Pull requires all external potentials to register themselves
249 * before the end of pre-processing and before the first MD step.
250 * If this has not happened, pull with throw an error.
252 * \param[in] awhParams The AWH parameters.
253 * \param[in,out] pull_work Pull struct which AWH will register the bias into.
255 static void registerAwhWithPull(const AwhParams& awhParams, pull_t* pull_work);
257 /*! \brief Get the current free energy lambda state.
258 * \returns The value of lambdaState_.
260 int fepLambdaState() const { return fepLambdaState_; }
262 /*! \brief Returns if foreign energy differences are required during this step.
263 * \param[in] step The current MD step.
265 bool needForeignEnergyDifferences(int64_t step) const;
267 /*! \brief Returns true if AWH has a bias with a free energy lambda state dimension at all.
269 bool hasFepLambdaDimension() const;
272 /*! \brief Returns whether we need to write output at the current step.
274 * \param[in] step The current MD step.
276 bool isOutputStep(int64_t step) const;
279 std::vector<BiasCoupledToSystem> biasCoupledToSystem_; /**< AWH biases and definitions of their coupling to the system. */
280 const int64_t seed_; /**< Random seed for MC jumping with umbrella type bias potential. */
281 const int nstout_; /**< Interval in steps for writing to energy file. */
282 const t_commrec* commRecord_; /**< Pointer to the communication record. */
283 const gmx_multisim_t* multiSimRecord_; /**< Handler for multi-simulations. */
284 pull_t* pull_; /**< Pointer to the pull working data. */
285 double potentialOffset_; /**< The offset of the bias potential which changes due to bias updates. */
286 const int numFepLambdaStates_; /**< The number of free energy lambda states of the system. */
287 int fepLambdaState_; /**< The current free energy lambda state. */
290 /*! \brief Makes an Awh and prepares to use it if the user input
293 * Restores state from history in checkpoint if needed.
295 * \param[in,out] fplog General output file, normally md.log, can be nullptr.
296 * \param[in] inputRecord General input parameters (as set up by grompp).
297 * \param[in] stateGlobal A pointer to the global state structure.
298 * \param[in] commRecord Struct for communication, can be nullptr.
299 * \param[in] multiSimRecord Multi-sim handler
300 * \param[in] startingFromCheckpoint Whether the simulation is starting from a checkpoint
301 * \param[in] usingShellParticles Whether the user requested shell particles (which is unsupported)
302 * \param[in] biasInitFilename Name of file to read PMF and target from.
303 * \param[in,out] pull_work Pointer to a pull struct which AWH will couple to, has to be initialized,
304 * is assumed not to change during the lifetime of the Awh object.
305 * \returns An initialized Awh module, or nullptr if none was requested.
306 * \throws InvalidInputError If another active module is not supported.
308 std::unique_ptr<Awh> prepareAwhModule(FILE* fplog,
309 const t_inputrec& inputRecord,
310 t_state* stateGlobal,
311 const t_commrec* commRecord,
312 const gmx_multisim_t* multiSimRecord,
313 bool startingFromCheckpoint,
314 bool usingShellParticles,
315 const std::string& biasInitFilename,
320 #endif /* GMX_AWH_H */