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 * Copyright (c) 2013,2014, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
43 #include "types/force_flags.h"
49 #include "../timing/wallcycle.h"
58 void gmx_print_sepdvdl(FILE *fplog, const char *s, real v, real dvdlambda);
60 void calc_vir(int nxf, rvec x[], rvec f[], tensor vir,
61 gmx_bool bScrewPBC, matrix box);
62 /* Calculate virial for nxf atoms, and add it to vir */
64 void f_calc_vir(int i0, int i1, rvec x[], rvec f[], tensor vir,
65 struct t_graph *g, rvec shift_vec[]);
66 /* Calculate virial taking periodicity into account */
68 real RF_excl_correction(const t_forcerec *fr, struct t_graph *g,
69 const t_mdatoms *mdatoms, const t_blocka *excl,
70 rvec x[], rvec f[], rvec *fshift, const struct t_pbc *pbc,
71 real lambda, real *dvdlambda);
72 /* Calculate the reaction-field energy correction for this node:
73 * epsfac q_i q_j (k_rf r_ij^2 - c_rf)
74 * and force correction for all excluded pairs, including self pairs.
77 void calc_rffac(FILE *fplog, int eel, real eps_r, real eps_rf,
80 real *kappa, real *krf, real *crf);
81 /* Determine the reaction-field constants */
83 void init_generalized_rf(FILE *fplog,
84 const gmx_mtop_t *mtop, const t_inputrec *ir,
86 /* Initialize the generalized reaction field parameters */
90 void make_wall_tables(FILE *fplog, const output_env_t oenv,
91 const t_inputrec *ir, const char *tabfn,
92 const gmx_groups_t *groups,
95 real do_walls(t_inputrec *ir, t_forcerec *fr, matrix box, t_mdatoms *md,
96 rvec x[], rvec f[], real lambda, real Vlj[], t_nrnb *nrnb);
98 t_forcerec *mk_forcerec(void);
100 #define GMX_MAKETABLES_FORCEUSER (1<<0)
101 #define GMX_MAKETABLES_14ONLY (1<<1)
103 t_forcetable make_tables(FILE *fp, const output_env_t oenv,
104 const t_forcerec *fr, gmx_bool bVerbose,
105 const char *fn, real rtab, int flags);
106 /* Return tables for inner loops. When bVerbose the tables are printed
110 bondedtable_t make_bonded_table(FILE *fplog, char *fn, int angle);
111 /* Return a table for bonded interactions,
112 * angle should be: bonds 0, angles 1, dihedrals 2
115 /* Return a table for GB calculations */
116 t_forcetable make_gb_table(const output_env_t oenv,
117 const t_forcerec *fr);
119 /* Read a table for AdResS Thermo Force calculations */
120 extern t_forcetable make_atf_table(FILE *out, const output_env_t oenv,
121 const t_forcerec *fr,
125 void pr_forcerec(FILE *fplog, t_forcerec *fr);
128 forcerec_set_ranges(t_forcerec *fr,
129 int ncg_home, int ncg_force,
131 int natoms_force_constr, int natoms_f_novirsum);
132 /* Set the number of cg's and atoms for the force calculation */
134 gmx_bool can_use_allvsall(const t_inputrec *ir,
135 gmx_bool bPrintNote, t_commrec *cr, FILE *fp);
136 /* Returns if we can use all-vs-all loops.
137 * If bPrintNote==TRUE, prints a note, if necessary, to stderr
138 * and fp (if !=NULL) on the master node.
142 gmx_bool nbnxn_acceleration_supported(FILE *fplog,
144 const t_inputrec *ir,
146 /* Return if GPU/CPU-SIMD acceleration is supported with the given inputrec
147 * with bGPU TRUE/FALSE.
148 * If the return value is FALSE and fplog/cr != NULL, prints a fallback
149 * message to fplog/stderr.
152 gmx_bool uses_simple_tables(int cutoff_scheme,
153 nonbonded_verlet_t *nbv,
155 /* Returns whether simple tables (i.e. not for use with GPUs) are used
156 * with the type of kernel indicated.
159 void init_interaction_const_tables(FILE *fp,
160 interaction_const_t *ic,
161 gmx_bool bSimpleTable,
163 /* Initializes the tables in the interaction constant data structure.
164 * Setting verlet_kernel_type to -1 always initializes tables for
165 * use with group kernels.
168 void init_forcerec(FILE *fplog,
169 const output_env_t oenv,
172 const t_inputrec *ir,
173 const gmx_mtop_t *mtop,
180 const char *nbpu_opt,
183 /* The Force rec struct must be created with mk_forcerec
184 * The gmx_booleans have the following meaning:
185 * bSetQ: Copy the charges [ only necessary when they change ]
186 * bMolEpot: Use the free energy stuff per molecule
187 * print_force >= 0: print forces for atoms with force >= print_force
190 void forcerec_set_excl_load(t_forcerec *fr,
191 const gmx_localtop_t *top);
192 /* Set the exclusion load for the local exclusions and possibly threads */
194 void init_enerdata(int ngener, int n_lambda, gmx_enerdata_t *enerd);
195 /* Intializes the energy storage struct */
197 void destroy_enerdata(gmx_enerdata_t *enerd);
198 /* Free all memory associated with enerd */
200 void reset_foreign_enerdata(gmx_enerdata_t *enerd);
201 /* Resets only the foreign energy data */
203 void reset_enerdata(t_forcerec *fr, gmx_bool bNS,
204 gmx_enerdata_t *enerd,
206 /* Resets the energy data, if bNS=TRUE also zeros the long-range part */
208 void sum_epot(gmx_grppairener_t *grpp, real *epot);
209 /* Locally sum the non-bonded potential energy terms */
211 void sum_dhdl(gmx_enerdata_t *enerd, real *lambda, t_lambda *fepvals);
212 /* Sum the free energy contributions */
214 void update_forcerec(t_forcerec *fr, matrix box);
215 /* Updates parameters in the forcerec that are time dependent */
217 /* Compute the average C6 and C12 params for LJ corrections */
218 void set_avcsixtwelve(FILE *fplog, t_forcerec *fr,
219 const gmx_mtop_t *mtop);
221 extern void do_force(FILE *log, t_commrec *cr,
222 t_inputrec *inputrec,
223 gmx_int64_t step, t_nrnb *nrnb, gmx_wallcycle_t wcycle,
225 gmx_groups_t *groups,
226 matrix box, rvec x[], history_t *hist,
230 gmx_enerdata_t *enerd, t_fcdata *fcd,
231 real *lambda, struct t_graph *graph,
233 gmx_vsite_t *vsite, rvec mu_tot,
234 double t, FILE *field, gmx_edsam_t ed,
238 /* Communicate coordinates (if parallel).
239 * Do neighbor searching (if necessary).
241 * Communicate forces (if parallel).
242 * Spread forces for vsites (if present).
244 * f is always required.
250 gmx_groups_t *groups,
256 gmx_bool bDoLongRangeNS);
257 /* Call the neighborsearcher */
259 extern void do_force_lowlevel(FILE *fplog,
266 gmx_wallcycle_t wcycle,
272 gmx_enerdata_t *enerd,
281 struct t_graph *graph,
286 /* Call all the force routines */
292 #endif /* _force_h */