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43 #include "types/force_flags.h"
55 void gmx_print_sepdvdl(FILE *fplog, const char *s, real v, real dvdlambda);
57 void calc_vir(int nxf, rvec x[], rvec f[], tensor vir,
58 gmx_bool bScrewPBC, matrix box);
59 /* Calculate virial for nxf atoms, and add it to vir */
61 void f_calc_vir(int i0, int i1, rvec x[], rvec f[], tensor vir,
62 t_graph *g, rvec shift_vec[]);
63 /* Calculate virial taking periodicity into account */
65 real RF_excl_correction(const t_forcerec *fr, t_graph *g,
66 const t_mdatoms *mdatoms, const t_blocka *excl,
67 rvec x[], rvec f[], rvec *fshift, const t_pbc *pbc,
68 real lambda, real *dvdlambda);
69 /* Calculate the reaction-field energy correction for this node:
70 * epsfac q_i q_j (k_rf r_ij^2 - c_rf)
71 * and force correction for all excluded pairs, including self pairs.
74 void calc_rffac(FILE *fplog, int eel, real eps_r, real eps_rf,
77 real *kappa, real *krf, real *crf);
78 /* Determine the reaction-field constants */
80 void init_generalized_rf(FILE *fplog,
81 const gmx_mtop_t *mtop, const t_inputrec *ir,
83 /* Initialize the generalized reaction field parameters */
87 void make_wall_tables(FILE *fplog, const output_env_t oenv,
88 const t_inputrec *ir, const char *tabfn,
89 const gmx_groups_t *groups,
92 real do_walls(t_inputrec *ir, t_forcerec *fr, matrix box, t_mdatoms *md,
93 rvec x[], rvec f[], real lambda, real Vlj[], t_nrnb *nrnb);
95 t_forcerec *mk_forcerec(void);
97 #define GMX_MAKETABLES_FORCEUSER (1<<0)
98 #define GMX_MAKETABLES_14ONLY (1<<1)
100 t_forcetable make_tables(FILE *fp, const output_env_t oenv,
101 const t_forcerec *fr, gmx_bool bVerbose,
102 const char *fn, real rtab, int flags);
103 /* Return tables for inner loops. When bVerbose the tables are printed
107 bondedtable_t make_bonded_table(FILE *fplog, char *fn, int angle);
108 /* Return a table for bonded interactions,
109 * angle should be: bonds 0, angles 1, dihedrals 2
112 /* Return a table for GB calculations */
113 t_forcetable make_gb_table(const output_env_t oenv,
114 const t_forcerec *fr);
116 /* Read a table for AdResS Thermo Force calculations */
117 extern t_forcetable make_atf_table(FILE *out, const output_env_t oenv,
118 const t_forcerec *fr,
122 void pr_forcerec(FILE *fplog, t_forcerec *fr);
125 forcerec_set_ranges(t_forcerec *fr,
126 int ncg_home, int ncg_force,
128 int natoms_force_constr, int natoms_f_novirsum);
129 /* Set the number of cg's and atoms for the force calculation */
131 gmx_bool can_use_allvsall(const t_inputrec *ir,
132 gmx_bool bPrintNote, t_commrec *cr, FILE *fp);
133 /* Returns if we can use all-vs-all loops.
134 * If bPrintNote==TRUE, prints a note, if necessary, to stderr
135 * and fp (if !=NULL) on the master node.
138 gmx_bool uses_simple_tables(int cutoff_scheme,
139 nonbonded_verlet_t *nbv,
141 /* Returns whether simple tables (i.e. not for use with GPUs) are used
142 * with the type of kernel indicated.
145 void init_interaction_const_tables(FILE *fp,
146 interaction_const_t *ic,
147 gmx_bool bSimpleTable,
149 /* Initializes the tables in the interaction constant data structure.
150 * Setting verlet_kernel_type to -1 always initializes tables for
151 * use with group kernels.
154 void init_forcerec(FILE *fplog,
155 const output_env_t oenv,
158 const t_inputrec *ir,
159 const gmx_mtop_t *mtop,
166 const char *nbpu_opt,
169 /* The Force rec struct must be created with mk_forcerec
170 * The gmx_booleans have the following meaning:
171 * bSetQ: Copy the charges [ only necessary when they change ]
172 * bMolEpot: Use the free energy stuff per molecule
173 * print_force >= 0: print forces for atoms with force >= print_force
176 void forcerec_set_excl_load(t_forcerec *fr,
177 const gmx_localtop_t *top);
178 /* Set the exclusion load for the local exclusions and possibly threads */
180 void init_enerdata(int ngener, int n_lambda, gmx_enerdata_t *enerd);
181 /* Intializes the energy storage struct */
183 void destroy_enerdata(gmx_enerdata_t *enerd);
184 /* Free all memory associated with enerd */
186 void reset_foreign_enerdata(gmx_enerdata_t *enerd);
187 /* Resets only the foreign energy data */
189 void reset_enerdata(t_forcerec *fr, gmx_bool bNS,
190 gmx_enerdata_t *enerd,
192 /* Resets the energy data, if bNS=TRUE also zeros the long-range part */
194 void sum_epot(gmx_grppairener_t *grpp, real *epot);
195 /* Locally sum the non-bonded potential energy terms */
197 void sum_dhdl(gmx_enerdata_t *enerd, real *lambda, t_lambda *fepvals);
198 /* Sum the free energy contributions */
200 void update_forcerec(t_forcerec *fr, matrix box);
201 /* Updates parameters in the forcerec that are time dependent */
203 /* Compute the average C6 and C12 params for LJ corrections */
204 void set_avcsixtwelve(FILE *fplog, t_forcerec *fr,
205 const gmx_mtop_t *mtop);
207 extern void do_force(FILE *log, t_commrec *cr,
208 t_inputrec *inputrec,
209 gmx_int64_t step, t_nrnb *nrnb, gmx_wallcycle_t wcycle,
211 gmx_groups_t *groups,
212 matrix box, rvec x[], history_t *hist,
216 gmx_enerdata_t *enerd, t_fcdata *fcd,
217 real *lambda, t_graph *graph,
219 gmx_vsite_t *vsite, rvec mu_tot,
220 double t, FILE *field, gmx_edsam_t ed,
224 /* Communicate coordinates (if parallel).
225 * Do neighbor searching (if necessary).
227 * Communicate forces (if parallel).
228 * Spread forces for vsites (if present).
230 * f is always required.
236 gmx_groups_t *groups,
242 gmx_bool bDoLongRangeNS);
243 /* Call the neighborsearcher */
245 extern void do_force_lowlevel(FILE *fplog,
252 gmx_wallcycle_t wcycle,
258 gmx_enerdata_t *enerd,
272 /* Call all the force routines */
278 #endif /* _force_h */