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35 /*! \libinternal \file
36 * \brief Header for the code that writes energy-like quantities.
38 * \author Mark Abraham <mark.j.abraham@gmail.com>
39 * \author Paul Bauer <paul.bauer.q@gmail.com>
40 * \author Artem Zhmurov <zhmurov@gmail.com>
42 * \ingroup module_mdlib
45 #ifndef GMX_MDLIB_ENERGYOUTPUT_H
46 #define GMX_MDLIB_ENERGYOUTPUT_H
50 #include "gromacs/mdtypes/enerdata.h"
52 class energyhistory_t;
54 struct gmx_ekindata_t;
55 struct gmx_enerdata_t;
56 struct SimulationGroups;
58 struct gmx_output_env_t;
68 struct t_mde_delta_h_coll;
74 struct MdModulesNotifier;
77 //! \brief Printed names for intergroup energies
78 extern const char* egrp_nm[egNR + 1];
80 /* \brief delta_h block type enum: the kinds of energies written out. */
83 //! Delta H BAR energy difference
85 //! dH/dlambda derivative
91 //! Expanded ensemble statistics
93 //! Total number of energy types in this enum
100 /* Energy output class
102 * This is the collection of energy averages collected during mdrun, and to
103 * be written out to the .edr file.
105 * \todo Use more std containers.
106 * \todo Remove GMX_CONSTRAINTVIR
107 * \todo Write free-energy output also to energy file (after adding more tests)
112 /*! \brief Initiate MD energy bin
114 * \param[in] fp_ene Energy output file.
115 * \param[in] mtop Topology.
116 * \param[in] ir Input parameters.
117 * \param[in] pull_work Pulling simulations data
118 * \param[in] fp_dhdl FEP file.
119 * \param[in] isRerun Is this is a rerun instead of the simulations.
120 * \param[in] mdModulesNotifier Notifications to MD modules.
122 EnergyOutput(ener_file* fp_ene,
123 const gmx_mtop_t* mtop,
124 const t_inputrec* ir,
125 const pull_t* pull_work,
128 const MdModulesNotifier& mdModulesNotifier);
132 /*! \brief Update the averaging structures.
134 * Called every step on which the thermodynamic values are evaluated.
136 * \param[in] bDoDHDL Whether the FEP is enabled.
137 * \param[in] bSum If this stepshould be recorded to compute sums and averaes.
138 * \param[in] time Current simulation time.
139 * \param[in] tmass Total mass
140 * \param[in] enerd Energy data object.
141 * \param[in] state System state.
142 * \param[in] fep FEP data.
143 * \param[in] expand Expanded ensemble (for FEP).
144 * \param[in] lastbox PBC data.
145 * \param[in] svir Constraint virial.
146 * \param[in] fvir Force virial.
147 * \param[in] vir Total virial.
148 * \param[in] pres Pressure.
149 * \param[in] ekind Kinetic energy data.
150 * \param[in] mu_tot Total dipole.
151 * \param[in] constr Constraints object to get RMSD from (for LINCS only).
153 void addDataAtEnergyStep(bool bDoDHDL,
157 const gmx_enerdata_t* enerd,
158 const t_state* state,
160 const t_expanded* expand,
161 const matrix lastbox,
166 const gmx_ekindata_t* ekind,
168 const gmx::Constraints* constr);
170 /*! \brief Update the data averaging structure counts.
172 * Updates the number of steps, the values have not being computed.
174 void recordNonEnergyStep();
176 /*! \brief Writes current quantites to log and energy files.
178 * Prints current values of energies, pressure, temperature, restraint
179 * data, etc. to energy output file and to the log file (if not nullptr).
181 * This function only does something useful when bEne || bDR || bOR || log.
183 * \todo Perhaps this responsibility should involve some other
184 * object visiting all the contributing objects.
186 * \param[in] fp_ene Energy file for the output.
187 * \param[in] bEne If it is a step for energy output or last step.
188 * \param[in] bDR If it is a step of writing distance restraints.
189 * \param[in] bOR If it is a step of writing orientation restraints.
190 * \param[in] log Pointer to the log file.
191 * \param[in] step Current step.
192 * \param[in] time Current simulation time.
193 * \param[in] fcd Bonded force computation data,
194 * including orientation and distance restraints.
195 * \param[in] awh AWH data.
197 void printStepToEnergyFile(ener_file* fp_ene,
207 /*! \brief Print reference temperatures for annealing groups.
209 * Nothing is done if log is nullptr.
211 * \param[in] log Log file to print to.
212 * \param[in] groups Information on atom groups.
213 * \param[in] opts Atom temperature coupling groups options
214 * (annealing is done by groups).
216 void printAnnealingTemperatures(FILE* log, SimulationGroups* groups, t_grpopts* opts);
218 /*! \brief Prints average values to log file.
220 * This is called at the end of the simulation run to print accumulated average values.
221 * Nothing it done if log is nullptr.
223 * \param[in] log Where to print.
224 * \param[in] groups Atom groups.
226 void printAverages(FILE* log, const SimulationGroups* groups);
228 /*! \brief Get the number of thermodynamic terms recorded.
230 * \todo Refactor this to return the expected output size,
231 * rather than exposing the implementation details about
232 * thermodynamic terms.
234 * \returns Number of thermodynamic terms.
236 int numEnergyTerms() const;
238 /*! \brief Fill the energyhistory_t data.
240 * Between .edr writes, the averages are history dependent,
241 * and that history needs to be retained in checkpoints.
242 * These functions set/read the energyhistory_t class
243 * that is written to checkpoints.
245 * \param[out] enerhist Energy history data structure.
247 void fillEnergyHistory(energyhistory_t* enerhist) const;
249 /*! \brief Restore from energyhistory_t data.
251 * \param[in] enerhist Energy history data structure.
253 void restoreFromEnergyHistory(const energyhistory_t& enerhist);
255 //! Print an output header to the log file.
256 void printHeader(FILE* log, int64_t steps, double time);
262 //! Structure to store energy components and their running averages
263 t_ebin* ebin_ = nullptr;
265 //! Is the periodic box triclinic
266 bool bTricl_ = false;
267 //! NHC trotter is used
268 bool bNHC_trotter_ = false;
269 //! If Nose-Hoover chains should be printed
270 bool bPrintNHChains_ = false;
271 //! If MTTK integrator was used
274 //! Temperature control scheme
277 //! Which of the main energy terms should be printed
278 bool bEner_[F_NRE] = { false };
279 //! Index for main energy terms
281 //! Number of energy terms from F_NRE list to be saved (i.e. number of 'true' in bEner)
284 //! Index for constraints RMSD
286 /* !\brief How many constraints RMSD terms there are.
287 * Usually 1 if LINCS is used and 0 otherwise)
288 * nCrmsd > 0 indicates when constraints RMSD is saves, hence no boolean
292 //! Is the periodic box dynamic
293 bool bDynBox_ = false;
294 //! Index for box dimensions
296 //! Index for box volume
298 //! Index for density
300 //! Triclinic box and not a rerun
301 bool bDiagPres_ = false;
302 //! Reference pressure, averaged over dimensions
304 //! Index for thermodynamic work (pV)
306 //! Index for entalpy (pV + total energy)
309 /*! \brief If the constraints virial should be printed.
310 * Can only be true if "GMX_CONSTRAINTVIR" environmental variable is set */
311 bool bConstrVir_ = false;
312 //! Index for constrains virial
314 //! Index for force virial
317 //! If we have pressure computed
319 //! Index for total virial
321 //! Index for pressure
323 /*! \brief Index for surface tension
324 * [(pres[ZZ][ZZ]-(pres[XX][XX]+pres[YY][YY])*0.5)*box[ZZ][ZZ]]*/
327 //! Pressure control scheme
329 //! Index for velocity of the box borders
332 //! If dipole was calculated
334 //! Index for the dipole
337 //! Index for coseine acceleration used for viscocity calculation
339 //! Index for viscocity
342 //! Which energy terms from egNR list should be printed in group-to-group block
343 bool bEInd_[egNR] = { false };
344 //! Number of energy terms to be printed (these, for which bEInd[] == true)
346 //! Number of energy output groups
348 //! Number of intergroup energy sets to be printed for each energy term (nE = (nEg*(nEg+1))/2)
350 //! Indexes for integroup energy sets (each set with nEc energies)
351 int* igrp_ = nullptr;
353 //! Number of temperature coupling groups
355 //! Index for temperature
358 //! Number of Nose-Hoover chains
360 //! Number of temperature coupling coefficients in case of NH Chains
362 //! Index for temperature coupling coefficient in case of NH chains
365 //! Number of temperature coupling terms if the temperature control is dealt by barostat (MTTK case)
367 //! Scalling factors for temperaturs control in MTTK
369 //! Index for scalling factor of MTTK
372 //! Number of acceleration groups
374 //! Index for group velocities
377 //! Array to accumulate values during update
378 real* tmp_r_ = nullptr;
379 //! Array to accumulate values during update
380 rvec* tmp_v_ = nullptr;
382 //! The dhdl.xvg output file
383 FILE* fp_dhdl_ = nullptr;
384 //! Energy components for dhdl.xvg output
385 double* dE_ = nullptr;
386 //! The delta U components (raw data + histogram)
387 t_mde_delta_h_coll* dhc_ = nullptr;
388 //! Temperatures for simulated tempering groups
389 real* temperatures_ = nullptr;
390 //! Number of temperatures actually saved
391 int numTemperatures_ = 0;
396 //! Open the dhdl file for output
397 FILE* open_dhdl(const char* filename, const t_inputrec* ir, const gmx_output_env_t* oenv);