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37 #ifndef GMX_MDLIB_UPDATE_H
38 #define GMX_MDLIB_UPDATE_H
40 #include "gromacs/math/paddedvector.h"
41 #include "gromacs/math/vectypes.h"
42 #include "gromacs/timing/wallcycle.h"
43 #include "gromacs/utility/arrayref.h"
44 #include "gromacs/utility/basedefinitions.h"
45 #include "gromacs/utility/real.h"
48 struct gmx_ekindata_t;
49 struct gmx_enerdata_t;
59 /* Abstract type for update */
67 /* Initialize the stochastic dynamics struct */
68 gmx_update_t *init_update(const t_inputrec *ir);
70 /* Update pre-computed constants that depend on the reference
71 * temperature for coupling.
73 * This could change e.g. in simulated annealing. */
74 void update_temperature_constants(gmx_update_t *upd, const t_inputrec *ir);
76 /* Update the size of per-atom arrays (e.g. after DD re-partitioning,
77 which might increase the number of home atoms). */
78 void update_realloc(gmx_update_t *upd, int natoms);
80 /* Store the box at step step
81 * as a reference state for simulations with box deformation.
83 void set_deform_reference_box(gmx_update_t *upd,
84 gmx_int64_t step, matrix box);
86 void update_tcouple(gmx_int64_t step,
89 gmx_ekindata_t *ekind,
94 /* Update Parrinello-Rahman, to be called before the coordinate update */
95 void update_pcouple_before_coordinates(FILE *fplog,
97 const t_inputrec *inputrec,
99 matrix parrinellorahmanMu,
103 /* Update the box, to be called after the coordinate update.
104 * For Berendsen P-coupling, also calculates the scaling factor
105 * and scales the coordinates.
106 * When the deform option is used, scales coordinates and box here.
108 void update_pcouple_after_coordinates(FILE *fplog,
110 const t_inputrec *inputrec,
112 const matrix pressure,
113 const matrix forceVirial,
114 const matrix constraintVirial,
115 const matrix parrinellorahmanMu,
120 void update_coords(gmx_int64_t step,
121 t_inputrec *inputrec, /* input record and box stuff */
124 gmx::PaddedArrayRef<gmx::RVec> f, /* forces on home particles */
126 gmx_ekindata_t *ekind,
130 const t_commrec *cr, /* these shouldn't be here -- need to think about it */
131 gmx::Constraints *constr);
133 /* Return TRUE if OK, FALSE in case of Shake Error */
135 extern gmx_bool update_randomize_velocities(t_inputrec *ir, gmx_int64_t step, const t_commrec *cr, t_mdatoms *md, t_state *state, gmx_update_t *upd, gmx::Constraints *constr);
137 void constrain_velocities(gmx_int64_t step,
138 real *dvdlambda, /* the contribution to be added to the bonded interactions */
141 gmx_wallcycle_t wcycle,
142 gmx::Constraints *constr,
147 void constrain_coordinates(gmx_int64_t step,
148 real *dvdlambda, /* the contribution to be added to the bonded interactions */
151 gmx_wallcycle_t wcycle,
153 gmx::Constraints *constr,
158 void update_sd_second_half(gmx_int64_t step,
159 real *dvdlambda, /* the contribution to be added to the bonded interactions */
160 const t_inputrec *inputrec, /* input record and box stuff */
165 gmx_wallcycle_t wcycle,
167 gmx::Constraints *constr,
171 void finish_update(const t_inputrec *inputrec,
176 gmx_wallcycle_t wcycle,
178 gmx::Constraints *constr);
180 /* Return TRUE if OK, FALSE in case of Shake Error */
182 void calc_ke_part(t_state *state, t_grpopts *opts, t_mdatoms *md,
183 gmx_ekindata_t *ekind, t_nrnb *nrnb, gmx_bool bEkinAveVel);
185 * Compute the partial kinetic energy for home particles;
186 * will be accumulated in the calling routine.
189 * Ekin = SUM(i) 0.5 m[i] v[i] (x) v[i]
191 * use v[i] = v[i] - u[i] when calculating temperature
193 * u must be accumulated already.
195 * Now also computes the contribution of the kinetic energy to the
202 init_ekinstate(ekinstate_t *ekinstate, const t_inputrec *ir);
205 update_ekinstate(ekinstate_t *ekinstate, gmx_ekindata_t *ekind);
207 /*! \brief Restores data from \p ekinstate to \p ekind, then broadcasts it
208 to the rest of the simulation */
210 restore_ekinstate_from_state(const t_commrec *cr,
211 gmx_ekindata_t *ekind, const ekinstate_t *ekinstate);
213 void berendsen_tcoupl(const t_inputrec *ir, const gmx_ekindata_t *ekind, real dt,
214 std::vector<double> &therm_integral);
216 void andersen_tcoupl(t_inputrec *ir, gmx_int64_t step,
217 const t_commrec *cr, const t_mdatoms *md, t_state *state, real rate, const gmx_bool *randomize, const real *boltzfac);
219 void nosehoover_tcoupl(t_grpopts *opts, gmx_ekindata_t *ekind, real dt,
220 double xi[], double vxi[], t_extmass *MassQ);
222 void trotter_update(t_inputrec *ir, gmx_int64_t step, gmx_ekindata_t *ekind,
223 gmx_enerdata_t *enerd, t_state *state, tensor vir, t_mdatoms *md,
224 t_extmass *MassQ, int **trotter_seqlist, int trotter_seqno);
226 int **init_npt_vars(t_inputrec *ir, t_state *state, t_extmass *Mass, gmx_bool bTrotter);
228 real NPT_energy(const t_inputrec *ir, const t_state *state, const t_extmass *MassQ);
229 /* computes all the pressure/tempertature control energy terms to get a conserved energy */
231 void NBaroT_trotter(t_grpopts *opts, real dt,
232 double xi[], double vxi[], real *veta, t_extmass *MassQ);
234 void vrescale_tcoupl(t_inputrec *ir, gmx_int64_t step,
235 gmx_ekindata_t *ekind, real dt,
236 double therm_integral[]);
237 /* Compute temperature scaling. For V-rescale it is done in update. */
239 void rescale_velocities(gmx_ekindata_t *ekind, t_mdatoms *mdatoms,
240 int start, int end, rvec v[]);
241 /* Rescale the velocities with the scaling factor in ekind */
243 void update_annealing_target_temp(t_inputrec *ir, real t, gmx_update_t *upd);
244 /* Set reference temp for simulated annealing at time t*/
246 real calc_temp(real ekin, real nrdf);
247 /* Calculate the temperature */
249 real calc_pres(int ePBC, int nwall, matrix box, tensor ekin, tensor vir,
251 /* Calculate the pressure tensor, returns the scalar pressure.
252 * The unit of pressure is bar.
255 void parrinellorahman_pcoupl(FILE *fplog, gmx_int64_t step,
256 const t_inputrec *ir, real dt, const tensor pres,
257 tensor box, tensor box_rel, tensor boxv,
259 gmx_bool bFirstStep);
261 void berendsen_pcoupl(FILE *fplog, gmx_int64_t step,
262 const t_inputrec *ir, real dt,
263 const tensor pres, const matrix box,
264 const matrix force_vir, const matrix constraint_vir,
265 matrix mu, double *baros_integral);
267 void berendsen_pscale(const t_inputrec *ir, const matrix mu,
268 matrix box, matrix box_rel,
269 int start, int nr_atoms,
270 rvec x[], const unsigned short cFREEZE[],
273 void correct_ekin(FILE *log, int start, int end, rvec v[],
274 rvec vcm, real mass[], real tmass, tensor ekin);
275 /* Correct ekin for vcm */