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41 #include "gromacs/legacyheaders/network.h"
42 #include "gromacs/legacyheaders/tgroup.h"
43 #include "gromacs/legacyheaders/typedefs.h"
44 #include "gromacs/timing/wallcycle.h"
52 /* Abstract type for stochastic dynamics */
53 typedef struct gmx_update *gmx_update_t;
55 /* Initialize the stochastic dynamics struct */
56 gmx_update_t init_update(t_inputrec *ir);
58 /* Store the random state from sd in state */
59 void get_stochd_state(gmx_update_t sd, t_state *state);
61 /* Set the random in sd from state */
62 void set_stochd_state(gmx_update_t sd, t_state *state);
64 /* Store the box at step step
65 * as a reference state for simulations with box deformation.
67 void set_deform_reference_box(gmx_update_t upd,
68 gmx_int64_t step, matrix box);
70 void update_tcouple(gmx_int64_t step,
73 gmx_ekindata_t *ekind,
78 void update_pcouple(FILE *fplog,
86 void update_coords(FILE *fplog,
88 t_inputrec *inputrec, /* input record and box stuff */
92 rvec *f, /* forces on home particles */
95 tensor *vir_lr_constr,
97 gmx_ekindata_t *ekind,
102 t_commrec *cr, /* these shouldn't be here -- need to think about it */
107 /* Return TRUE if OK, FALSE in case of Shake Error */
109 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_constr_t constr);
111 void update_constraints(FILE *fplog,
113 real *dvdlambda, /* FEP stuff */
114 t_inputrec *inputrec, /* input record and box stuff */
115 gmx_ekindata_t *ekind,
119 struct t_graph *graph,
120 rvec force[], /* forces on home particles */
125 gmx_wallcycle_t wcycle,
132 /* Return TRUE if OK, FALSE in case of Shake Error */
134 void update_box(FILE *fplog,
136 t_inputrec *inputrec, /* input record and box stuff */
139 rvec force[], /* forces on home particles */
144 /* Return TRUE if OK, FALSE in case of Shake Error */
146 void calc_ke_part(t_state *state, t_grpopts *opts, t_mdatoms *md,
147 gmx_ekindata_t *ekind, t_nrnb *nrnb, gmx_bool bEkinAveVel, gmx_bool bSaveOld);
149 * Compute the partial kinetic energy for home particles;
150 * will be accumulated in the calling routine.
153 * Ekin = SUM(i) 0.5 m[i] v[i] (x) v[i]
155 * use v[i] = v[i] - u[i] when calculating temperature
157 * u must be accumulated already.
159 * Now also computes the contribution of the kinetic energy to the
166 init_ekinstate(ekinstate_t *ekinstate, const t_inputrec *ir);
169 update_ekinstate(ekinstate_t *ekinstate, gmx_ekindata_t *ekind);
172 restore_ekinstate_from_state(t_commrec *cr,
173 gmx_ekindata_t *ekind, ekinstate_t *ekinstate);
175 void berendsen_tcoupl(t_inputrec *ir, gmx_ekindata_t *ekind, real dt);
177 void andersen_tcoupl(t_inputrec *ir, gmx_int64_t step,
178 const t_commrec *cr, const t_mdatoms *md, t_state *state, real rate, const gmx_bool *randomize, const real *boltzfac);
180 void nosehoover_tcoupl(t_grpopts *opts, gmx_ekindata_t *ekind, real dt,
181 double xi[], double vxi[], t_extmass *MassQ);
183 t_state *init_bufstate(const t_state *template_state);
185 void destroy_bufstate(t_state *state);
187 void trotter_update(t_inputrec *ir, gmx_int64_t step, gmx_ekindata_t *ekind,
188 gmx_enerdata_t *enerd, t_state *state, tensor vir, t_mdatoms *md,
189 t_extmass *MassQ, int **trotter_seqlist, int trotter_seqno);
191 int **init_npt_vars(t_inputrec *ir, t_state *state, t_extmass *Mass, gmx_bool bTrotter);
193 real NPT_energy(t_inputrec *ir, t_state *state, t_extmass *MassQ);
194 /* computes all the pressure/tempertature control energy terms to get a conserved energy */
196 void NBaroT_trotter(t_grpopts *opts, real dt,
197 double xi[], double vxi[], real *veta, t_extmass *MassQ);
199 void vrescale_tcoupl(t_inputrec *ir, gmx_int64_t step,
200 gmx_ekindata_t *ekind, real dt,
201 double therm_integral[]);
202 /* Compute temperature scaling. For V-rescale it is done in update. */
204 real vrescale_energy(t_grpopts *opts, double therm_integral[]);
205 /* Returns the V-rescale contribution to the conserved energy */
207 void rescale_velocities(gmx_ekindata_t *ekind, t_mdatoms *mdatoms,
208 int start, int end, rvec v[]);
209 /* Rescale the velocities with the scaling factor in ekind */
211 void update_annealing_target_temp(t_grpopts *opts, real t);
212 /* Set reference temp for simulated annealing at time t*/
214 real calc_temp(real ekin, real nrdf);
215 /* Calculate the temperature */
217 real calc_pres(int ePBC, int nwall, matrix box, tensor ekin, tensor vir,
219 /* Calculate the pressure tensor, returns the scalar pressure.
220 * The unit of pressure is bar.
223 void parrinellorahman_pcoupl(FILE *fplog, gmx_int64_t step,
224 t_inputrec *ir, real dt, tensor pres,
225 tensor box, tensor box_rel, tensor boxv,
227 gmx_bool bFirstStep);
229 void berendsen_pcoupl(FILE *fplog, gmx_int64_t step,
230 t_inputrec *ir, real dt, tensor pres, matrix box,
234 void berendsen_pscale(t_inputrec *ir, matrix mu,
235 matrix box, matrix box_rel,
236 int start, int nr_atoms,
237 rvec x[], unsigned short cFREEZE[],
240 void correct_ekin(FILE *log, int start, int end, rvec v[],
241 rvec vcm, real mass[], real tmass, tensor ekin);
242 /* Correct ekin for vcm */
249 #endif /* _update_h */