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38 #ifndef GMX_MDLIB_UPDATE_H
39 #define GMX_MDLIB_UPDATE_H
41 #include "gromacs/math/paddedvector.h"
42 #include "gromacs/math/vectypes.h"
43 #include "gromacs/mdtypes/md_enums.h"
44 #include "gromacs/timing/wallcycle.h"
45 #include "gromacs/utility/arrayref.h"
46 #include "gromacs/utility/basedefinitions.h"
47 #include "gromacs/utility/classhelpers.h"
48 #include "gromacs/utility/real.h"
51 struct gmx_ekindata_t;
52 struct gmx_enerdata_t;
62 /* Abstract type for update */
72 * \brief Contains data for update phase */
77 Update(const t_inputrec* ir, BoxDeformation* boxDeformation);
79 // TODO Get rid of getters when more free functions are incorporated as member methods
80 //! Returns handle to stochd_t struct
81 gmx_stochd_t* sd() const;
82 //! Returns pointer to PaddedVector xp
83 PaddedVector<gmx::RVec>* xp();
84 //! Returns handle to box deformation class
85 BoxDeformation* deform() const;
87 void setNumAtoms(int nAtoms);
90 //! Implementation type.
92 //! Implementation object.
93 PrivateImplPointer<Impl> impl_;
98 /* Update pre-computed constants that depend on the reference
99 * temperature for coupling.
101 * This could change e.g. in simulated annealing. */
102 void update_temperature_constants(gmx_stochd_t* sd, const t_inputrec* ir);
104 /* Update the size of per-atom arrays (e.g. after DD re-partitioning,
105 which might increase the number of home atoms). */
107 void update_tcouple(int64_t step,
108 const t_inputrec* inputrec,
110 gmx_ekindata_t* ekind,
111 const t_extmass* MassQ,
112 const t_mdatoms* md);
114 /* Update Parrinello-Rahman, to be called before the coordinate update */
115 void update_pcouple_before_coordinates(FILE* fplog,
117 const t_inputrec* inputrec,
119 matrix parrinellorahmanMu,
123 /* Update the box, to be called after the coordinate update.
124 * For Berendsen P-coupling, also calculates the scaling factor
125 * and scales the coordinates.
126 * When the deform option is used, scales coordinates and box here.
128 void update_pcouple_after_coordinates(FILE* fplog,
130 const t_inputrec* inputrec,
132 const matrix pressure,
133 const matrix forceVirial,
134 const matrix constraintVirial,
135 matrix pressureCouplingMu,
139 bool scaleCoordinates);
141 void update_coords(int64_t step,
142 const t_inputrec* inputrec, /* input record and box stuff */
145 gmx::ArrayRefWithPadding<const gmx::RVec> f, /* forces on home particles */
147 const gmx_ekindata_t* ekind,
151 const t_commrec* cr, /* these shouldn't be here -- need to think about it */
152 const gmx::Constraints* constr);
154 /* Return TRUE if OK, FALSE in case of Shake Error */
156 extern gmx_bool update_randomize_velocities(const t_inputrec* ir,
160 gmx::ArrayRef<gmx::RVec> v,
161 const gmx::Update* upd,
162 const gmx::Constraints* constr);
164 void constrain_velocities(int64_t step,
165 real* dvdlambda, /* the contribution to be added to the bonded interactions */
168 gmx::Constraints* constr,
173 void constrain_coordinates(int64_t step,
174 real* dvdlambda, /* the contribution to be added to the bonded interactions */
178 gmx::Constraints* constr,
183 void update_sd_second_half(int64_t step,
184 real* dvdlambda, /* the contribution to be added to the bonded interactions */
185 const t_inputrec* inputrec, /* input record and box stuff */
190 gmx_wallcycle_t wcycle,
192 gmx::Constraints* constr,
196 void finish_update(const t_inputrec* inputrec,
199 const t_graph* graph,
201 gmx_wallcycle_t wcycle,
203 const gmx::Constraints* constr);
205 /* Return TRUE if OK, FALSE in case of Shake Error */
207 void calc_ke_part(const rvec* x,
210 const t_grpopts* opts,
212 gmx_ekindata_t* ekind,
214 gmx_bool bEkinAveVel);
216 * Compute the partial kinetic energy for home particles;
217 * will be accumulated in the calling routine.
220 * Ekin = SUM(i) 0.5 m[i] v[i] (x) v[i]
222 * use v[i] = v[i] - u[i] when calculating temperature
224 * u must be accumulated already.
226 * Now also computes the contribution of the kinetic energy to the
232 void init_ekinstate(ekinstate_t* ekinstate, const t_inputrec* ir);
234 void update_ekinstate(ekinstate_t* ekinstate, const gmx_ekindata_t* ekind);
236 /*! \brief Restores data from \p ekinstate to \p ekind, then broadcasts it
237 to the rest of the simulation */
238 void restore_ekinstate_from_state(const t_commrec* cr, gmx_ekindata_t* ekind, const ekinstate_t* ekinstate);
240 void berendsen_tcoupl(const t_inputrec* ir,
241 gmx_ekindata_t* ekind,
243 std::vector<double>& therm_integral); //NOLINT(google-runtime-references)
245 void andersen_tcoupl(const t_inputrec* ir,
249 gmx::ArrayRef<gmx::RVec> v,
251 const std::vector<bool>& randomize,
252 gmx::ArrayRef<const real> boltzfac);
254 void nosehoover_tcoupl(const t_grpopts* opts,
255 const gmx_ekindata_t* ekind,
259 const t_extmass* MassQ);
261 void trotter_update(const t_inputrec* ir,
263 gmx_ekindata_t* ekind,
264 const gmx_enerdata_t* enerd,
268 const t_extmass* MassQ,
269 gmx::ArrayRef<std::vector<int>> trotter_seqlist,
272 std::array<std::vector<int>, ettTSEQMAX>
273 init_npt_vars(const t_inputrec* ir, t_state* state, t_extmass* Mass, gmx_bool bTrotter);
275 real NPT_energy(const t_inputrec* ir, const t_state* state, const t_extmass* MassQ);
276 /* computes all the pressure/tempertature control energy terms to get a conserved energy */
278 void vrescale_tcoupl(const t_inputrec* ir, int64_t step, gmx_ekindata_t* ekind, real dt, double therm_integral[]);
279 /* Compute temperature scaling. For V-rescale it is done in update. */
281 void rescale_velocities(const gmx_ekindata_t* ekind, const t_mdatoms* mdatoms, int start, int end, rvec v[]);
282 /* Rescale the velocities with the scaling factor in ekind */
284 //! Check whether we do simulated annealing.
285 bool doSimulatedAnnealing(const t_inputrec* ir);
287 //! Initialize simulated annealing.
288 bool initSimulatedAnnealing(t_inputrec* ir, gmx::Update* upd);
290 // TODO: This is the only function in update.h altering the inputrec
291 void update_annealing_target_temp(t_inputrec* ir, real t, gmx::Update* upd);
292 /* Set reference temp for simulated annealing at time t*/
294 real calc_temp(real ekin, real nrdf);
295 /* Calculate the temperature */
297 real calc_pres(int ePBC, int nwall, const matrix box, const tensor ekin, const tensor vir, tensor pres);
298 /* Calculate the pressure tensor, returns the scalar pressure.
299 * The unit of pressure is bar.
302 void parrinellorahman_pcoupl(FILE* fplog,
304 const t_inputrec* ir,
312 gmx_bool bFirstStep);
314 void berendsen_pcoupl(FILE* fplog,
316 const t_inputrec* ir,
320 const matrix force_vir,
321 const matrix constraint_vir,
323 double* baros_integral);
325 void berendsen_pscale(const t_inputrec* ir,
332 const unsigned short cFREEZE[],
334 bool scaleCoordinates);
336 void pleaseCiteCouplingAlgorithms(FILE* fplog, const t_inputrec& ir);
338 /*! \brief Computes the atom range for a thread to operate on, ensuring SIMD aligned ranges
340 * \param[in] numThreads The number of threads to divide atoms over
341 * \param[in] threadIndex The thread to get the range for
342 * \param[in] numAtoms The total number of atoms (on this rank)
343 * \param[out] startAtom The start of the atom range
344 * \param[out] endAtom The end of the atom range, note that this is in general not a multiple of the SIMD width
346 void getThreadAtomRange(int numThreads, int threadIndex, int numAtoms, int* startAtom, int* endAtom);
348 /*! \brief Generate a new kinetic energy for the v-rescale thermostat
350 * Generates a new value for the kinetic energy, according to
351 * Bussi et al JCP (2007), Eq. (A7)
353 * This is used by update_tcoupl(), and by the VRescaleThermostat of the modular
355 * TODO: Move this to the VRescaleThermostat once the modular simulator becomes
356 * the default code path.
358 * @param kk present value of the kinetic energy of the atoms to be thermalized (in arbitrary units)
359 * @param sigma target average value of the kinetic energy (ndeg k_b T/2) (in the same units as kk)
360 * @param ndeg number of degrees of freedom of the atoms to be thermalized
361 * @param taut relaxation time of the thermostat, in units of 'how often this routine is called'
362 * @param step the time step this routine is called on
363 * @param seed the random number generator seed
364 * @return the new kinetic energy
366 real vrescale_resamplekin(real kk, real sigma, real ndeg, real taut, int64_t step, int64_t seed);