2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team,
6 * check out http://www.gromacs.org for more information.
7 * Copyright (c) 2012,2013, by the GROMACS development team, led by
8 * David van der Spoel, Berk Hess, Erik Lindahl, and including many
9 * others, as listed in the AUTHORS file in the top-level source
10 * directory and at http://www.gromacs.org.
12 * GROMACS is free software; you can redistribute it and/or
13 * modify it under the terms of the GNU Lesser General Public License
14 * as published by the Free Software Foundation; either version 2.1
15 * of the License, or (at your option) any later version.
17 * GROMACS is distributed in the hope that it will be useful,
18 * but WITHOUT ANY WARRANTY; without even the implied warranty of
19 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
20 * Lesser General Public License for more details.
22 * You should have received a copy of the GNU Lesser General Public
23 * License along with GROMACS; if not, see
24 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
25 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
27 * If you want to redistribute modifications to GROMACS, please
28 * consider that scientific software is very special. Version
29 * control is crucial - bugs must be traceable. We will be happy to
30 * consider code for inclusion in the official distribution, but
31 * derived work must not be called official GROMACS. Details are found
32 * in the README & COPYING files - if they are missing, get the
33 * official version at http://www.gromacs.org.
35 * To help us fund GROMACS development, we humbly ask that you cite
36 * the research papers on the package. Check out http://www.gromacs.org.
41 #include "visibility.h"
48 #include "gmx_random.h"
55 /* Abstract type for stochastic dynamics */
56 typedef struct gmx_update *gmx_update_t;
58 /* Initialize the stochastic dynamics struct */
59 gmx_update_t init_update(FILE *fplog, t_inputrec *ir);
61 /* Store the random state from sd in state */
63 void get_stochd_state(gmx_update_t sd, t_state *state);
65 /* Set the random in sd from state */
67 void set_stochd_state(gmx_update_t sd, t_state *state);
69 /* Store the box at step step
70 * as a reference state for simulations with box deformation.
73 void set_deform_reference_box(gmx_update_t upd,
74 gmx_large_int_t step, matrix box);
77 void update_tcouple(FILE *fplog,
81 gmx_ekindata_t *ekind,
82 gmx_wallcycle_t wcycle,
89 void update_pcouple(FILE *fplog,
95 gmx_wallcycle_t wcycle,
100 void update_coords(FILE *fplog,
101 gmx_large_int_t step,
102 t_inputrec *inputrec, /* input record and box stuff */
106 rvec *f, /* forces on home particles */
109 tensor *vir_lr_constr,
111 gmx_ekindata_t *ekind,
113 gmx_wallcycle_t wcycle,
117 t_commrec *cr, /* these shouldn't be here -- need to think about it */
122 /* Return TRUE if OK, FALSE in case of Shake Error */
125 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, gmx_bool bIsDomainDecomposition);
128 void update_constraints(FILE *fplog,
129 gmx_large_int_t step,
130 real *dvdlambda, /* FEP stuff */
131 t_inputrec *inputrec, /* input record and box stuff */
132 gmx_ekindata_t *ekind,
137 rvec force[], /* forces on home particles */
143 gmx_wallcycle_t wcycle,
151 /* Return TRUE if OK, FALSE in case of Shake Error */
154 void update_box(FILE *fplog,
155 gmx_large_int_t step,
156 t_inputrec *inputrec, /* input record and box stuff */
160 rvec force[], /* forces on home particles */
164 gmx_wallcycle_t wcycle,
167 gmx_bool bFirstHalf);
168 /* Return TRUE if OK, FALSE in case of Shake Error */
170 void calc_ke_part(t_state *state, t_grpopts *opts, t_mdatoms *md,
171 gmx_ekindata_t *ekind, t_nrnb *nrnb, gmx_bool bEkinAveVel, gmx_bool bSaveOld);
173 * Compute the partial kinetic energy for home particles;
174 * will be accumulated in the calling routine.
177 * Ekin = SUM(i) 0.5 m[i] v[i] (x) v[i]
179 * use v[i] = v[i] - u[i] when calculating temperature
181 * u must be accumulated already.
183 * Now also computes the contribution of the kinetic energy to the
190 init_ekinstate(ekinstate_t *ekinstate, const t_inputrec *ir);
194 update_ekinstate(ekinstate_t *ekinstate, gmx_ekindata_t *ekind);
197 restore_ekinstate_from_state(t_commrec *cr,
198 gmx_ekindata_t *ekind, ekinstate_t *ekinstate);
200 void berendsen_tcoupl(t_inputrec *ir, gmx_ekindata_t *ekind, real dt);
202 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);
204 void nosehoover_tcoupl(t_grpopts *opts, gmx_ekindata_t *ekind, real dt,
205 double xi[], double vxi[], t_extmass *MassQ);
208 t_state *init_bufstate(const t_state *template_state);
210 void destroy_bufstate(t_state *state);
213 void trotter_update(t_inputrec *ir, gmx_large_int_t step, gmx_ekindata_t *ekind,
214 gmx_enerdata_t *enerd, t_state *state, tensor vir, t_mdatoms *md,
215 t_extmass *MassQ, int **trotter_seqlist, int trotter_seqno);
218 int **init_npt_vars(t_inputrec *ir, t_state *state, t_extmass *Mass, gmx_bool bTrotter);
220 real NPT_energy(t_inputrec *ir, t_state *state, t_extmass *MassQ);
221 /* computes all the pressure/tempertature control energy terms to get a conserved energy */
223 void NBaroT_trotter(t_grpopts *opts, real dt,
224 double xi[], double vxi[], real *veta, t_extmass *MassQ);
226 void vrescale_tcoupl(t_inputrec *ir, gmx_ekindata_t *ekind, real dt,
227 double therm_integral[],
229 /* Compute temperature scaling. For V-rescale it is done in update. */
231 real vrescale_energy(t_grpopts *opts, double therm_integral[]);
232 /* Returns the V-rescale contribution to the conserved energy */
234 void rescale_velocities(gmx_ekindata_t *ekind, t_mdatoms *mdatoms,
235 int start, int end, rvec v[]);
236 /* Rescale the velocities with the scaling factor in ekind */
239 void update_annealing_target_temp(t_grpopts *opts, real t);
240 /* Set reference temp for simulated annealing at time t*/
242 real calc_temp(real ekin, real nrdf);
243 /* Calculate the temperature */
245 real calc_pres(int ePBC, int nwall, matrix box, tensor ekin, tensor vir,
247 /* Calculate the pressure tensor, returns the scalar pressure.
248 * The unit of pressure is bar.
251 void parrinellorahman_pcoupl(FILE *fplog, gmx_large_int_t step,
252 t_inputrec *ir, real dt, tensor pres,
253 tensor box, tensor box_rel, tensor boxv,
255 gmx_bool bFirstStep);
257 void berendsen_pcoupl(FILE *fplog, gmx_large_int_t step,
258 t_inputrec *ir, real dt, tensor pres, matrix box,
262 void berendsen_pscale(t_inputrec *ir, matrix mu,
263 matrix box, matrix box_rel,
264 int start, int nr_atoms,
265 rvec x[], unsigned short cFREEZE[],
268 void correct_ekin(FILE *log, int start, int end, rvec v[],
269 rvec vcm, real mass[], real tmass, tensor ekin);
270 /* Correct ekin for vcm */
277 #endif /* _update_h */