2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
7 * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
8 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
9 * and including many others, as listed in the AUTHORS file in the
10 * top-level source directory and at http://www.gromacs.org.
12 * GROMACS is free software; you can redistribute it and/or
13 * modify it under the terms of the GNU Lesser General Public License
14 * as published by the Free Software Foundation; either version 2.1
15 * of the License, or (at your option) any later version.
17 * GROMACS is distributed in the hope that it will be useful,
18 * but WITHOUT ANY WARRANTY; without even the implied warranty of
19 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
20 * Lesser General Public License for more details.
22 * You should have received a copy of the GNU Lesser General Public
23 * License along with GROMACS; if not, see
24 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
25 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
27 * If you want to redistribute modifications to GROMACS, please
28 * consider that scientific software is very special. Version
29 * control is crucial - bugs must be traceable. We will be happy to
30 * consider code for inclusion in the official distribution, but
31 * derived work must not be called official GROMACS. Details are found
32 * in the README & COPYING files - if they are missing, get the
33 * official version at http://www.gromacs.org.
35 * To help us fund GROMACS development, we humbly ask that you cite
36 * the research papers on the package. Check out http://www.gromacs.org.
42 * This file contains the definition of the microstate of the simulated system
44 * History of observables that needs to be checkpointed should be stored
45 * in ObservablesHistory.
46 * The state of the mdrun machinery that needs to be checkpointed is also
52 * \ingroup module_mdtypes
55 #ifndef GMX_MDTYPES_STATE_H
56 #define GMX_MDTYPES_STATE_H
62 #include "gromacs/gpu_utils/hostallocator.h"
63 #include "gromacs/math/paddedvector.h"
64 #include "gromacs/math/vectypes.h"
65 #include "gromacs/mdtypes/md_enums.h"
66 #include "gromacs/utility/enumerationhelpers.h"
67 #include "gromacs/utility/real.h"
74 enum class CheckpointDataOperation;
75 template<CheckpointDataOperation operation>
79 //! Convenience alias for until all is moved in the gmx namespace
81 using PaddedHostVector = gmx::PaddedHostVector<T>;
84 * The t_state struct should contain all the (possibly) non-static
85 * information required to define the state of the system.
86 * Currently the random seeds for SD and BD are missing.
89 /* \brief Enum for all entries in \p t_state
91 * These enums are used in flags as (1<<est...).
92 * The order of these enums should not be changed,
93 * since that affects the checkpoint (.cpt) file format.
95 enum class StateEntry : int
129 //! \brief The names of the state entries, defined in src/gromacs/fileio/checkpoint.cpp
130 const char* enumValueToString(StateEntry enumValue);
131 /*! \brief Convert enum to bitmask value.
133 * Used for setting flags in checkpoint header and verifying which flags are set.
135 template<typename Enum>
136 inline int enumValueToBitMask(Enum enumValue)
138 static_assert(static_cast<int>(Enum::Count) <= std::numeric_limits<int>::digits);
139 return 1 << static_cast<int>(enumValue);
142 /*! \libinternal \brief History information for NMR distance and orientation restraints
144 * Often this is only used for reporting observables, and thus should not
145 * actually be part of the microstate. But with time-dependent restraining
146 * they are actually part of the (non-Markovian) microstate.
147 * \todo Rename this with a more descriptive name.
154 real disre_initf; //!< The scaling factor for initializing the time av.
155 int ndisrepairs; //!< The number of distance restraints
156 real* disre_rm3tav; //!< The r^-3 time averaged pair distances
157 real orire_initf; //!< The scaling factor for initializing the time av.
158 int norire_Dtav; //!< The number of matrix element in dtav (npair*5)
159 real* orire_Dtav; //!< The time averaged orientation tensors
162 /*! \libinternal \brief Struct used for checkpointing only
164 * This struct would not be required with unlimited precision.
165 * But because of limited precision, the COM motion removal implementation
166 * can cause the kinetic energy in the MD loop to differ by a few bits from
167 * the kinetic energy one would determine from state.v.
174 bool bUpToDate; //!< Test if all data is up to date
175 int ekin_n; //!< The number of tensors
176 tensor* ekinh; //!< Half step Ekin, size \p ekin_n
177 tensor* ekinf; //!< Full step Ekin, size \p ekin_n
178 tensor* ekinh_old; //!< Half step Ekin of the previous step, size \p ekin_n
179 tensor ekin_total; //!< Total kinetic energy
180 std::vector<double> ekinscalef_nhc; //!< Nose-Hoover Ekin scaling factors for full step Ekin
181 std::vector<double> ekinscaleh_nhc; //!< Nose-Hoover Ekin scaling factors for half step Ekin
182 std::vector<double> vscale_nhc; //!< Nose-Hoover velocity scaling factors
183 real dekindl; //!< dEkin/dlambda, with free-energy
184 real mvcos; //!< Cosine(z) component of the momentum, for viscosity calculations
185 /*! \brief Whether KE terms have been read from the checkpoint.
187 * Only used for managing whether the call to compute_globals
188 * before we enter the MD loop should compute these quantities
190 bool hasReadEkinState;
193 * \brief Allows to read and write checkpoint within modular simulator
194 * \tparam operation Whether we're reading or writing
195 * \param checkpointData The CheckpointData object
197 template<gmx::CheckpointDataOperation operation>
198 void doCheckpoint(gmx::CheckpointData<operation> checkpointData);
201 /*! \brief Free-energy sampling history struct
203 * \todo Split out into microstate and observables history.
205 typedef struct df_history_t
207 int nlambda; //!< total number of lambda states - for history
209 bool bEquil; //!< Have we reached equilibration
210 int* n_at_lam; //!< number of points observed at each lambda
211 real* wl_histo; //!< histogram for WL flatness determination
212 real wl_delta; //!< current wang-landau delta
214 real* sum_weights; //!< weights of the states
215 real* sum_dg; //!< free energies of the states -- not actually used for weighting, but informational
216 real* sum_minvar; //!< corrections to weights for minimum variance
217 real* sum_variance; //!< variances of the states
219 real** accum_p; //!< accumulated bennett weights for n+1
220 real** accum_m; //!< accumulated bennett weights for n-1
221 real** accum_p2; //!< accumulated squared bennett weights for n+1
222 real** accum_m2; //!< accumulated squared bennett weights for n-1
224 real** Tij; //!< transition matrix
225 real** Tij_empirical; //!< Empirical transition matrix
230 /*! \brief The microstate of the system
232 * The global state will contain complete data for all used entries.
233 * The local state with domain decomposition will have partial entries
234 * for which \p stateEntryIsAtomProperty() is true. Some entries that
235 * are used in the global state might not be present in the local state.
236 * \todo Move pure observables history to ObservablesHistory.
244 int natoms; //!< Number of atoms, local + non-local; this is the size of \p x, \p v and \p cg_p, when used
245 int ngtc; //!< The number of temperature coupling groups
246 int nnhpres; //!< The number of NH-chains for the MTTK barostat (always 1 or 0)
247 int nhchainlength; //!< The NH-chain length for temperature coupling and MTTK barostat
248 int flags; //!< Set of bit-flags telling which entries are present, see enum at the top of the file
249 int fep_state; //!< indicates which of the alchemical states we are in
250 gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, real> lambda; //!< Free-energy lambda vector
251 matrix box; //!< Matrix of box vectors
252 matrix box_rel; //!< Relative box vectors to preserve box shape
253 matrix boxv; //!< Box velocities for Parrinello-Rahman P-coupling
254 matrix pres_prev; //!< Pressure of the previous step for pcoupl
255 matrix svir_prev; //!< Shake virial for previous step for pcoupl
256 matrix fvir_prev; //!< Force virial of the previous step for pcoupl
257 std::vector<double> nosehoover_xi; //!< Nose-Hoover coordinates (ngtc)
258 std::vector<double> nosehoover_vxi; //!< Nose-Hoover velocities (ngtc)
259 std::vector<double> nhpres_xi; //!< Pressure Nose-Hoover coordinates
260 std::vector<double> nhpres_vxi; //!< Pressure Nose-Hoover velocities
261 std::vector<double> therm_integral; //!< Work exterted N-H/V-rescale T-coupling (ngtc)
262 double baros_integral; //!< For Berendsen P-coupling conserved quantity
263 real veta; //!< Trotter based isotropic P-coupling
264 real vol0; //!< Initial volume,required for computing MTTK conserved quantity
265 PaddedHostVector<gmx::RVec> x; //!< The coordinates (natoms)
266 PaddedHostVector<gmx::RVec> v; //!< The velocities (natoms)
267 PaddedHostVector<gmx::RVec> cg_p; //!< p vector for conjugate gradient minimization
269 ekinstate_t ekinstate; //!< The state of the kinetic energy
271 /* History for special algorithms, should be moved to a history struct */
272 history_t hist; //!< Time history for restraints
273 df_history_t* dfhist; //!< Free-energy history for free energy analysis
274 std::shared_ptr<gmx::AwhHistory> awhHistory; //!< Accelerated weight histogram history
276 int ddp_count; //!< The DD partitioning count for this state
277 int ddp_count_cg_gl; //!< The DD partitioning count for index_gl
278 std::vector<int> cg_gl; //!< The global cg number of the local cgs
280 std::vector<double> pull_com_prev_step; //!< The COM of the previous step of each pull group
284 /* We don't document the structs below, as they don't belong here.
285 * TODO: Move the next two structs out of state.h.
290 std::vector<double> Qinv; /* inverse mass of thermostat -- computed from inputs, but a good place to store */
291 std::vector<double> QPinv; /* inverse mass of thermostat for barostat -- computed from inputs, but a good place to store */
292 double Winv; /* Pressure mass inverse -- computed, not input, but a good place to store. Need to make a matrix later */
293 tensor Winvm; /* inverse pressure mass tensor, computed */
309 //! Resizes the T- and P-coupling state variables
310 void init_gtc_state(t_state* state, int ngtc, int nnhpres, int nhchainlength);
312 //! Change the number of atoms represented by this state, allocating memory as needed.
313 void state_change_natoms(t_state* state, int natoms);
315 //! Allocates memory for free-energy history
316 void init_dfhist_state(t_state* state, int dfhistNumLambda);
318 /*! \brief Compares two states, write the differences to stdout */
319 void comp_state(const t_state* st1, const t_state* st2, bool bRMSD, real ftol, real abstol);
321 /*! \brief Allocates an rvec pointer and copy the contents of v to it */
322 rvec* makeRvecArray(gmx::ArrayRef<const gmx::RVec> v, gmx::index n);
324 /*! \brief Determine the relative box components
326 * Set box_rel e.g. used in mdrun state, used to preserve the box shape
327 * \param[in] ir Input record
328 * \param[inout] state State
330 void set_box_rel(const t_inputrec* ir, t_state* state);
332 /*! \brief Make sure the relative box shape remains the same
334 * This function ensures that the relative box dimensions are
335 * preserved, which otherwise might diffuse away due to rounding
336 * errors in pressure coupling or the deform option.
338 * \param[in] ir Input record
339 * \param[in] box_rel Relative box dimensions
340 * \param[inout] box The corrected actual box dimensions
342 void preserve_box_shape(const t_inputrec* ir, matrix box_rel, matrix box);
344 /*! \brief Returns an arrayRef to the positions in \p state when \p state!=null
346 * When \p state=nullptr, returns an empty arrayRef.
348 * \note The size returned is the number of atoms, without padding.
350 * \param[in] state The state, can be nullptr
352 static inline gmx::ArrayRef<const gmx::RVec> positionsFromStatePointer(const t_state* state)
356 return gmx::makeConstArrayRef(state->x).subArray(0, state->natoms);
364 /*! \brief Prints the current lambda state to the log file.
366 * \param[in] fplog The log file. If fplog == nullptr there will be no output.
367 * \param[in] lambda The array of lambda values.
368 * \param[in] isInitialOutput Whether this output is the initial lambda state or not.
370 void printLambdaStateToLog(FILE* fplog, gmx::ArrayRef<const real> lambda, bool isInitialOutput);
373 /*! \brief Fills fep_state and lambda if needed
375 * If FEP or simulated tempering is in use, fills fep_state
376 * and lambda on master rank.
378 * Reports the initial lambda state to the log file. */
379 void initialize_lambdas(FILE* fplog, const t_inputrec& ir, bool isMaster, int* fep_state, gmx::ArrayRef<real> lambda);