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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;
63 /* Abstract type for update */
73 * \brief Contains data for update phase */
78 Update(const t_inputrec* ir, BoxDeformation* boxDeformation);
80 // TODO Get rid of getters when more free functions are incorporated as member methods
81 //! Returns handle to stochd_t struct
82 gmx_stochd_t* sd() const;
83 //! Returns pointer to PaddedVector xp
84 PaddedVector<gmx::RVec>* xp();
85 //! Returns handle to box deformation class
86 BoxDeformation* deform() const;
88 void setNumAtoms(int nAtoms);
91 //! Implementation type.
93 //! Implementation object.
94 PrivateImplPointer<Impl> impl_;
99 /* Update pre-computed constants that depend on the reference
100 * temperature for coupling.
102 * This could change e.g. in simulated annealing. */
103 void update_temperature_constants(gmx_stochd_t* sd, const t_inputrec* ir);
105 /* Update the size of per-atom arrays (e.g. after DD re-partitioning,
106 which might increase the number of home atoms). */
108 void update_tcouple(int64_t step,
109 const t_inputrec* inputrec,
111 gmx_ekindata_t* ekind,
112 const t_extmass* MassQ,
113 const t_mdatoms* md);
115 /* Update Parrinello-Rahman, to be called before the coordinate update */
116 void update_pcouple_before_coordinates(FILE* fplog,
118 const t_inputrec* inputrec,
120 matrix parrinellorahmanMu,
124 /* Update the box, to be called after the coordinate update.
125 * For Berendsen P-coupling, also calculates the scaling factor
126 * and scales the coordinates.
127 * When the deform option is used, scales coordinates and box here.
129 void update_pcouple_after_coordinates(FILE* fplog,
131 const t_inputrec* inputrec,
133 const matrix pressure,
134 const matrix forceVirial,
135 const matrix constraintVirial,
136 matrix pressureCouplingMu,
140 bool scaleCoordinates);
142 void update_coords(int64_t step,
143 const t_inputrec* inputrec, /* input record and box stuff */
146 gmx::ArrayRefWithPadding<const gmx::RVec> f, /* forces on home particles */
148 const gmx_ekindata_t* ekind,
152 const t_commrec* cr, /* these shouldn't be here -- need to think about it */
153 const gmx::Constraints* constr);
155 /* Return TRUE if OK, FALSE in case of Shake Error */
157 extern gmx_bool update_randomize_velocities(const t_inputrec* ir,
161 gmx::ArrayRef<gmx::RVec> v,
162 const gmx::Update* upd,
163 const gmx::Constraints* constr);
165 void constrain_velocities(int64_t step,
166 real* dvdlambda, /* the contribution to be added to the bonded interactions */
169 gmx::Constraints* constr,
174 void constrain_coordinates(int64_t step,
175 real* dvdlambda, /* the contribution to be added to the bonded interactions */
179 gmx::Constraints* constr,
184 void update_sd_second_half(int64_t step,
185 real* dvdlambda, /* the contribution to be added to the bonded interactions */
186 const t_inputrec* inputrec, /* input record and box stuff */
191 gmx_wallcycle_t wcycle,
193 gmx::Constraints* constr,
197 void finish_update(const t_inputrec* inputrec,
200 gmx_wallcycle_t wcycle,
202 const gmx::Constraints* constr);
204 /* Return TRUE if OK, FALSE in case of Shake Error */
206 void calc_ke_part(gmx::ArrayRef<const gmx::RVec> x,
207 gmx::ArrayRef<const gmx::RVec> v,
209 const t_grpopts* opts,
211 gmx_ekindata_t* ekind,
213 gmx_bool bEkinAveVel);
215 * Compute the partial kinetic energy for home particles;
216 * will be accumulated in the calling routine.
219 * Ekin = SUM(i) 0.5 m[i] v[i] (x) v[i]
221 * use v[i] = v[i] - u[i] when calculating temperature
223 * u must be accumulated already.
225 * Now also computes the contribution of the kinetic energy to the
231 void init_ekinstate(ekinstate_t* ekinstate, const t_inputrec* ir);
233 void update_ekinstate(ekinstate_t* ekinstate, const gmx_ekindata_t* ekind);
235 /*! \brief Restores data from \p ekinstate to \p ekind, then broadcasts it
236 to the rest of the simulation */
237 void restore_ekinstate_from_state(const t_commrec* cr, gmx_ekindata_t* ekind, const ekinstate_t* ekinstate);
239 void berendsen_tcoupl(const t_inputrec* ir,
240 gmx_ekindata_t* ekind,
242 std::vector<double>& therm_integral); //NOLINT(google-runtime-references)
244 void andersen_tcoupl(const t_inputrec* ir,
248 gmx::ArrayRef<gmx::RVec> v,
250 const std::vector<bool>& randomize,
251 gmx::ArrayRef<const real> boltzfac);
253 void nosehoover_tcoupl(const t_grpopts* opts,
254 const gmx_ekindata_t* ekind,
258 const t_extmass* MassQ);
260 void trotter_update(const t_inputrec* ir,
262 gmx_ekindata_t* ekind,
263 const gmx_enerdata_t* enerd,
267 const t_extmass* MassQ,
268 gmx::ArrayRef<std::vector<int>> trotter_seqlist,
271 std::array<std::vector<int>, ettTSEQMAX>
272 init_npt_vars(const t_inputrec* ir, t_state* state, t_extmass* Mass, gmx_bool bTrotter);
274 real NPT_energy(const t_inputrec* ir, const t_state* state, const t_extmass* MassQ);
275 /* computes all the pressure/tempertature control energy terms to get a conserved energy */
277 void vrescale_tcoupl(const t_inputrec* ir, int64_t step, gmx_ekindata_t* ekind, real dt, double therm_integral[]);
278 /* Compute temperature scaling. For V-rescale it is done in update. */
280 void rescale_velocities(const gmx_ekindata_t* ekind, const t_mdatoms* mdatoms, int start, int end, rvec v[]);
281 /* Rescale the velocities with the scaling factor in ekind */
283 //! Check whether we do simulated annealing.
284 bool doSimulatedAnnealing(const t_inputrec* ir);
286 //! Initialize simulated annealing.
287 bool initSimulatedAnnealing(t_inputrec* ir, gmx::Update* upd);
289 // TODO: This is the only function in update.h altering the inputrec
290 void update_annealing_target_temp(t_inputrec* ir, real t, gmx::Update* upd);
291 /* Set reference temp for simulated annealing at time t*/
293 real calc_temp(real ekin, real nrdf);
294 /* Calculate the temperature */
296 real calc_pres(PbcType pbcType, int nwall, const matrix box, const tensor ekin, const tensor vir, tensor pres);
297 /* Calculate the pressure tensor, returns the scalar pressure.
298 * The unit of pressure is bar.
301 void parrinellorahman_pcoupl(FILE* fplog,
303 const t_inputrec* ir,
311 gmx_bool bFirstStep);
313 void berendsen_pcoupl(FILE* fplog,
315 const t_inputrec* ir,
319 const matrix force_vir,
320 const matrix constraint_vir,
322 double* baros_integral);
324 void berendsen_pscale(const t_inputrec* ir,
331 const unsigned short cFREEZE[],
333 bool scaleCoordinates);
335 void pleaseCiteCouplingAlgorithms(FILE* fplog, const t_inputrec& ir);
337 /*! \brief Computes the atom range for a thread to operate on, ensuring SIMD aligned ranges
339 * \param[in] numThreads The number of threads to divide atoms over
340 * \param[in] threadIndex The thread to get the range for
341 * \param[in] numAtoms The total number of atoms (on this rank)
342 * \param[out] startAtom The start of the atom range
343 * \param[out] endAtom The end of the atom range, note that this is in general not a multiple of the SIMD width
345 void getThreadAtomRange(int numThreads, int threadIndex, int numAtoms, int* startAtom, int* endAtom);
347 /*! \brief Generate a new kinetic energy for the v-rescale thermostat
349 * Generates a new value for the kinetic energy, according to
350 * Bussi et al JCP (2007), Eq. (A7)
352 * This is used by update_tcoupl(), and by the VRescaleThermostat of the modular
354 * TODO: Move this to the VRescaleThermostat once the modular simulator becomes
355 * the default code path.
357 * @param kk present value of the kinetic energy of the atoms to be thermalized (in arbitrary units)
358 * @param sigma target average value of the kinetic energy (ndeg k_b T/2) (in the same units as kk)
359 * @param ndeg number of degrees of freedom of the atoms to be thermalized
360 * @param taut relaxation time of the thermostat, in units of 'how often this routine is called'
361 * @param step the time step this routine is called on
362 * @param seed the random number generator seed
363 * @return the new kinetic energy
365 real vrescale_resamplekin(real kk, real sigma, real ndeg, real taut, int64_t step, int64_t seed);