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38 #include "visibility.h"
45 #include "gmx_random.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(FILE *fplog,t_inputrec *ir);
58 /* Store the random state from sd in state */
60 void get_stochd_state(gmx_update_t sd,t_state *state);
62 /* Set the random in sd from state */
64 void set_stochd_state(gmx_update_t sd,t_state *state);
66 /* Store the box at step step
67 * as a reference state for simulations with box deformation.
70 void set_deform_reference_box(gmx_update_t upd,
71 gmx_large_int_t step,matrix box);
74 void update_tcouple(FILE *fplog,
78 gmx_ekindata_t *ekind,
79 gmx_wallcycle_t wcycle,
86 void update_pcouple(FILE *fplog,
92 gmx_wallcycle_t wcycle,
97 void update_coords(FILE *fplog,
99 t_inputrec *inputrec, /* input record and box stuff */
103 rvec *f, /* forces on home particles */
107 gmx_ekindata_t *ekind,
109 gmx_wallcycle_t wcycle,
113 t_commrec *cr, /* these shouldn't be here -- need to think about it */
118 /* Return TRUE if OK, FALSE in case of Shake Error */
121 extern gmx_bool update_randomize_velocities(t_inputrec *ir, gmx_large_int_t step, t_mdatoms *md, t_state *state, gmx_update_t upd, t_idef *idef, gmx_constr_t constr);
124 void update_constraints(FILE *fplog,
125 gmx_large_int_t step,
126 real *dvdlambda, /* FEP stuff */
127 t_inputrec *inputrec, /* input record and box stuff */
128 gmx_ekindata_t *ekind,
133 rvec force[], /* forces on home particles */
139 gmx_wallcycle_t wcycle,
147 /* Return TRUE if OK, FALSE in case of Shake Error */
150 void update_box(FILE *fplog,
151 gmx_large_int_t step,
152 t_inputrec *inputrec, /* input record and box stuff */
156 rvec force[], /* forces on home particles */
160 gmx_wallcycle_t wcycle,
163 gmx_bool bFirstHalf);
164 /* Return TRUE if OK, FALSE in case of Shake Error */
166 void calc_ke_part(t_state *state,t_grpopts *opts,t_mdatoms *md,
167 gmx_ekindata_t *ekind,t_nrnb *nrnb,gmx_bool bEkinAveVel, gmx_bool bSaveOld);
169 * Compute the partial kinetic energy for home particles;
170 * will be accumulated in the calling routine.
173 * Ekin = SUM(i) 0.5 m[i] v[i] (x) v[i]
175 * use v[i] = v[i] - u[i] when calculating temperature
177 * u must be accumulated already.
179 * Now also computes the contribution of the kinetic energy to the
186 init_ekinstate(ekinstate_t *ekinstate,const t_inputrec *ir);
190 update_ekinstate(ekinstate_t *ekinstate,gmx_ekindata_t *ekind);
193 restore_ekinstate_from_state(t_commrec *cr,
194 gmx_ekindata_t *ekind,ekinstate_t *ekinstate);
196 void berendsen_tcoupl(t_inputrec *ir,gmx_ekindata_t *ekind,real dt);
198 void andersen_tcoupl(t_inputrec *ir,t_mdatoms *md,t_state *state, gmx_rng_t rng, real rate, t_idef *idef, int nblocks, int *sblock,gmx_bool *randatom, int *randatom_list, gmx_bool *randomize, real *boltzfac);
200 void nosehoover_tcoupl(t_grpopts *opts,gmx_ekindata_t *ekind,real dt,
201 double xi[],double vxi[],t_extmass *MassQ);
204 t_state *init_bufstate(const t_state *template_state);
206 void destroy_bufstate(t_state *state);
209 void trotter_update(t_inputrec *ir, gmx_large_int_t step, gmx_ekindata_t *ekind,
210 gmx_enerdata_t *enerd, t_state *state, tensor vir, t_mdatoms *md,
211 t_extmass *MassQ, int **trotter_seqlist, int trotter_seqno);
214 int **init_npt_vars(t_inputrec *ir, t_state *state, t_extmass *Mass, gmx_bool bTrotter);
216 real NPT_energy(t_inputrec *ir, t_state *state, t_extmass *MassQ);
217 /* computes all the pressure/tempertature control energy terms to get a conserved energy */
219 void NBaroT_trotter(t_grpopts *opts, real dt,
220 double xi[],double vxi[],real *veta, t_extmass *MassQ);
222 void vrescale_tcoupl(t_inputrec *ir,gmx_ekindata_t *ekind,real dt,
223 double therm_integral[],
225 /* Compute temperature scaling. For V-rescale it is done in update. */
227 real vrescale_energy(t_grpopts *opts,double therm_integral[]);
228 /* Returns the V-rescale contribution to the conserved energy */
230 void rescale_velocities(gmx_ekindata_t *ekind,t_mdatoms *mdatoms,
231 int start,int end,rvec v[]);
232 /* Rescale the velocities with the scaling factor in ekind */
235 void update_annealing_target_temp(t_grpopts *opts,real t);
236 /* Set reference temp for simulated annealing at time t*/
238 real calc_temp(real ekin,real nrdf);
239 /* Calculate the temperature */
241 real calc_pres(int ePBC,int nwall,matrix box,tensor ekin,tensor vir,
243 /* Calculate the pressure tensor, returns the scalar pressure.
244 * The unit of pressure is bar.
247 void parrinellorahman_pcoupl(FILE *fplog,gmx_large_int_t step,
248 t_inputrec *ir,real dt,tensor pres,
249 tensor box,tensor box_rel,tensor boxv,
251 gmx_bool bFirstStep);
253 void berendsen_pcoupl(FILE *fplog,gmx_large_int_t step,
254 t_inputrec *ir,real dt,tensor pres,matrix box,
258 void berendsen_pscale(t_inputrec *ir,matrix mu,
259 matrix box,matrix box_rel,
260 int start,int nr_atoms,
261 rvec x[],unsigned short cFREEZE[],
264 void correct_ekin(FILE *log,int start,int end,rvec v[],
265 rvec vcm,real mass[],real tmass,tensor ekin);
266 /* Correct ekin for vcm */
273 #endif /* _update_h */