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41 #include "types/force_flags.h"
53 void gmx_print_sepdvdl(FILE *fplog, const char *s, real v, real dvdlambda);
55 void calc_vir(int nxf, rvec x[], rvec f[], tensor vir,
56 gmx_bool bScrewPBC, matrix box);
57 /* Calculate virial for nxf atoms, and add it to vir */
59 void f_calc_vir(int i0, int i1, rvec x[], rvec f[], tensor vir,
60 t_graph *g, rvec shift_vec[]);
61 /* Calculate virial taking periodicity into account */
63 real RF_excl_correction(const t_forcerec *fr, t_graph *g,
64 const t_mdatoms *mdatoms, const t_blocka *excl,
65 rvec x[], rvec f[], rvec *fshift, const t_pbc *pbc,
66 real lambda, real *dvdlambda);
67 /* Calculate the reaction-field energy correction for this node:
68 * epsfac q_i q_j (k_rf r_ij^2 - c_rf)
69 * and force correction for all excluded pairs, including self pairs.
72 void calc_rffac(FILE *fplog, int eel, real eps_r, real eps_rf,
75 real *kappa, real *krf, real *crf);
76 /* Determine the reaction-field constants */
78 void init_generalized_rf(FILE *fplog,
79 const gmx_mtop_t *mtop, const t_inputrec *ir,
81 /* Initialize the generalized reaction field parameters */
85 void make_wall_tables(FILE *fplog, const output_env_t oenv,
86 const t_inputrec *ir, const char *tabfn,
87 const gmx_groups_t *groups,
90 real do_walls(t_inputrec *ir, t_forcerec *fr, matrix box, t_mdatoms *md,
91 rvec x[], rvec f[], real lambda, real Vlj[], t_nrnb *nrnb);
93 t_forcerec *mk_forcerec(void);
95 #define GMX_MAKETABLES_FORCEUSER (1<<0)
96 #define GMX_MAKETABLES_14ONLY (1<<1)
98 t_forcetable make_tables(FILE *fp, const output_env_t oenv,
99 const t_forcerec *fr, gmx_bool bVerbose,
100 const char *fn, real rtab, int flags);
101 /* Return tables for inner loops. When bVerbose the tables are printed
105 bondedtable_t make_bonded_table(FILE *fplog, char *fn, int angle);
106 /* Return a table for bonded interactions,
107 * angle should be: bonds 0, angles 1, dihedrals 2
110 /* Return a table for GB calculations */
111 t_forcetable make_gb_table(const output_env_t oenv,
112 const t_forcerec *fr);
114 /* Read a table for AdResS Thermo Force calculations */
115 extern t_forcetable make_atf_table(FILE *out, const output_env_t oenv,
116 const t_forcerec *fr,
120 void pr_forcerec(FILE *fplog, t_forcerec *fr);
123 forcerec_set_ranges(t_forcerec *fr,
124 int ncg_home, int ncg_force,
126 int natoms_force_constr, int natoms_f_novirsum);
127 /* Set the number of cg's and atoms for the force calculation */
129 gmx_bool can_use_allvsall(const t_inputrec *ir,
130 gmx_bool bPrintNote, t_commrec *cr, FILE *fp);
131 /* Returns if we can use all-vs-all loops.
132 * If bPrintNote==TRUE, prints a note, if necessary, to stderr
133 * and fp (if !=NULL) on the master node.
136 gmx_bool uses_simple_tables(int cutoff_scheme,
137 nonbonded_verlet_t *nbv,
139 /* Returns whether simple tables (i.e. not for use with GPUs) are used
140 * with the type of kernel indicated.
143 void init_interaction_const_tables(FILE *fp,
144 interaction_const_t *ic,
145 gmx_bool bSimpleTable,
147 /* Initializes the tables in the interaction constant data structure.
148 * Setting verlet_kernel_type to -1 always initializes tables for
149 * use with group kernels.
152 void init_interaction_const(FILE *fp,
153 interaction_const_t **interaction_const,
154 const t_forcerec *fr,
156 /* Initializes the interaction constant data structure. Currently it
157 * uses forcerec as input.
160 void init_forcerec(FILE *fplog,
161 const output_env_t oenv,
164 const t_inputrec *ir,
165 const gmx_mtop_t *mtop,
172 const char *nbpu_opt,
175 /* The Force rec struct must be created with mk_forcerec
176 * The gmx_booleans have the following meaning:
177 * bSetQ: Copy the charges [ only necessary when they change ]
178 * bMolEpot: Use the free energy stuff per molecule
179 * print_force >= 0: print forces for atoms with force >= print_force
182 void forcerec_set_excl_load(t_forcerec *fr,
183 const gmx_localtop_t *top, const t_commrec *cr);
184 /* Set the exclusion load for the local exclusions and possibly threads */
186 void init_enerdata(int ngener, int n_lambda, gmx_enerdata_t *enerd);
187 /* Intializes the energy storage struct */
189 void destroy_enerdata(gmx_enerdata_t *enerd);
190 /* Free all memory associated with enerd */
192 void reset_foreign_enerdata(gmx_enerdata_t *enerd);
193 /* Resets only the foreign energy data */
195 void reset_enerdata(t_forcerec *fr, gmx_bool bNS,
196 gmx_enerdata_t *enerd,
198 /* Resets the energy data, if bNS=TRUE also zeros the long-range part */
200 void sum_epot(gmx_grppairener_t *grpp, real *epot);
201 /* Locally sum the non-bonded potential energy terms */
203 void sum_dhdl(gmx_enerdata_t *enerd, real *lambda, t_lambda *fepvals);
204 /* Sum the free energy contributions */
206 void update_forcerec(t_forcerec *fr, matrix box);
207 /* Updates parameters in the forcerec that are time dependent */
209 /* Compute the average C6 and C12 params for LJ corrections */
210 void set_avcsixtwelve(FILE *fplog, t_forcerec *fr,
211 const gmx_mtop_t *mtop);
213 extern void do_force(FILE *log, t_commrec *cr,
214 t_inputrec *inputrec,
215 gmx_large_int_t step, t_nrnb *nrnb, gmx_wallcycle_t wcycle,
217 gmx_groups_t *groups,
218 matrix box, rvec x[], history_t *hist,
222 gmx_enerdata_t *enerd, t_fcdata *fcd,
223 real *lambda, t_graph *graph,
225 gmx_vsite_t *vsite, rvec mu_tot,
226 double t, FILE *field, gmx_edsam_t ed,
230 /* Communicate coordinates (if parallel).
231 * Do neighbor searching (if necessary).
233 * Communicate forces (if parallel).
234 * Spread forces for vsites (if present).
236 * f is always required.
242 gmx_groups_t *groups,
248 gmx_bool bDoLongRangeNS);
249 /* Call the neighborsearcher */
251 extern void do_force_lowlevel(FILE *fplog,
252 gmx_large_int_t step,
258 gmx_wallcycle_t wcycle,
264 gmx_enerdata_t *enerd,
278 /* Call all the force routines */
284 #endif /* _force_h */