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41 #include "types/force_flags.h"
53 static const char *sepdvdlformat = " %-30s V %12.5e dVdl %12.5e\n";
55 void calc_vir(FILE *fplog, 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(FILE *fplog, 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(FILE *fplog,
64 const t_forcerec *fr, t_graph *g,
65 const t_mdatoms *mdatoms, const t_blocka *excl,
66 rvec x[], rvec f[], rvec *fshift, const t_pbc *pbc,
67 real lambda, real *dvdlambda);
68 /* Calculate the reaction-field energy correction for this node:
69 * epsfac q_i q_j (k_rf r_ij^2 - c_rf)
70 * and force correction for all excluded pairs, including self pairs.
73 void calc_rffac(FILE *fplog, int eel, real eps_r, real eps_rf,
76 real *kappa, real *krf, real *crf);
77 /* Determine the reaction-field constants */
79 void init_generalized_rf(FILE *fplog,
80 const gmx_mtop_t *mtop, const t_inputrec *ir,
82 /* Initialize the generalized reaction field parameters */
86 void make_wall_tables(FILE *fplog, const output_env_t oenv,
87 const t_inputrec *ir, const char *tabfn,
88 const gmx_groups_t *groups,
91 real do_walls(t_inputrec *ir, t_forcerec *fr, matrix box, t_mdatoms *md,
92 rvec x[], rvec f[], real lambda, real Vlj[], t_nrnb *nrnb);
94 t_forcerec *mk_forcerec(void);
96 #define GMX_MAKETABLES_FORCEUSER (1<<0)
97 #define GMX_MAKETABLES_14ONLY (1<<1)
99 t_forcetable make_tables(FILE *fp, const output_env_t oenv,
100 const t_forcerec *fr, gmx_bool bVerbose,
101 const char *fn, real rtab, int flags);
102 /* Return tables for inner loops. When bVerbose the tables are printed
106 bondedtable_t make_bonded_table(FILE *fplog, char *fn, int angle);
107 /* Return a table for bonded interactions,
108 * angle should be: bonds 0, angles 1, dihedrals 2
111 /* Return a table for GB calculations */
112 t_forcetable make_gb_table(FILE *out, const output_env_t oenv,
113 const t_forcerec *fr,
117 /* Read a table for AdResS Thermo Force calculations */
118 extern t_forcetable make_atf_table(FILE *out, const output_env_t oenv,
119 const t_forcerec *fr,
123 void pr_forcerec(FILE *fplog, t_forcerec *fr, t_commrec *cr);
126 forcerec_set_ranges(t_forcerec *fr,
127 int ncg_home, int ncg_force,
129 int natoms_force_constr, int natoms_f_novirsum);
130 /* Set the number of cg's and atoms for the force calculation */
132 gmx_bool can_use_allvsall(const t_inputrec *ir, const gmx_mtop_t *mtop,
133 gmx_bool bPrintNote, t_commrec *cr, FILE *fp);
134 /* Returns if we can use all-vs-all loops.
135 * If bPrintNote==TRUE, prints a note, if necessary, to stderr
136 * and fp (if !=NULL) on the master node.
139 gmx_bool uses_simple_tables(int cutoff_scheme,
140 nonbonded_verlet_t *nbv,
142 /* Returns whether simple tables (i.e. not for use with GPUs) are used
143 * with the type of kernel indicated.
146 void init_interaction_const_tables(FILE *fp,
147 interaction_const_t *ic,
148 gmx_bool bSimpleTable,
150 /* Initializes the tables in the interaction constant data structure.
151 * Setting verlet_kernel_type to -1 always initializes tables for
152 * use with group kernels.
155 void init_interaction_const(FILE *fp,
156 interaction_const_t **interaction_const,
157 const t_forcerec *fr,
159 /* Initializes the interaction constant data structure. Currently it
160 * uses forcerec as input.
163 void init_forcerec(FILE *fplog,
164 const output_env_t oenv,
167 const t_inputrec *ir,
168 const gmx_mtop_t *mtop,
176 const char *nbpu_opt,
179 /* The Force rec struct must be created with mk_forcerec
180 * The gmx_booleans have the following meaning:
181 * bSetQ: Copy the charges [ only necessary when they change ]
182 * bMolEpot: Use the free energy stuff per molecule
183 * print_force >= 0: print forces for atoms with force >= print_force
186 void forcerec_set_excl_load(t_forcerec *fr,
187 const gmx_localtop_t *top, const t_commrec *cr);
188 /* Set the exclusion load for the local exclusions and possibly threads */
190 void init_enerdata(int ngener, int n_lambda, gmx_enerdata_t *enerd);
191 /* Intializes the energy storage struct */
193 void destroy_enerdata(gmx_enerdata_t *enerd);
194 /* Free all memory associated with enerd */
196 void reset_foreign_enerdata(gmx_enerdata_t *enerd);
197 /* Resets only the foreign energy data */
199 void reset_enerdata(t_grpopts *opts,
200 t_forcerec *fr, gmx_bool bNS,
201 gmx_enerdata_t *enerd,
203 /* Resets the energy data, if bNS=TRUE also zeros the long-range part */
205 void sum_epot(t_grpopts *opts, gmx_grppairener_t *grpp, real *epot);
206 /* Locally sum the non-bonded potential energy terms */
208 void sum_dhdl(gmx_enerdata_t *enerd, real *lambda, t_lambda *fepvals);
209 /* Sum the free energy contributions */
211 void update_forcerec(FILE *fplog, t_forcerec *fr, matrix box);
212 /* Updates parameters in the forcerec that are time dependent */
214 /* Compute the average C6 and C12 params for LJ corrections */
215 void set_avcsixtwelve(FILE *fplog, t_forcerec *fr,
216 const gmx_mtop_t *mtop);
218 extern void do_force(FILE *log, t_commrec *cr,
219 t_inputrec *inputrec,
220 gmx_large_int_t step, t_nrnb *nrnb, gmx_wallcycle_t wcycle,
223 gmx_groups_t *groups,
224 matrix box, rvec x[], history_t *hist,
228 gmx_enerdata_t *enerd, t_fcdata *fcd,
229 real *lambda, t_graph *graph,
231 gmx_vsite_t *vsite, rvec mu_tot,
232 double t, FILE *field, gmx_edsam_t ed,
236 /* Communicate coordinates (if parallel).
237 * Do neighbor searching (if necessary).
239 * Communicate forces (if parallel).
240 * Spread forces for vsites (if present).
242 * f is always required.
249 gmx_groups_t *groups,
257 gmx_grppairener_t *grppener,
259 gmx_bool bDoLongRangeNS);
260 /* Call the neighborsearcher */
262 extern void do_force_lowlevel(FILE *fplog,
263 gmx_large_int_t step,
269 gmx_wallcycle_t wcycle,
276 gmx_enerdata_t *enerd,
291 /* Call all the force routines */
297 #endif /* _force_h */