src/gromacs/legacyheaders/force.h

   1 /*
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  37
  38 #ifndef _force_h
  39 #define _force_h
  40
  41
  42 #include "typedefs.h"
  43 #include "types/force_flags.h"
  44 #include "network.h"
  45 #include "tgroup.h"
  46 #include "vsite.h"
  47 #include "genborn.h"
  48
  49 #include "../timing/wallcycle.h"
  50
  51 #ifdef __cplusplus
  52 extern "C" {
  53 #endif
  54
  55 struct t_graph;
  56 struct t_pbc;
  57
  58 void calc_vir(int nxf, rvec x[], rvec f[], tensor vir,
  59               gmx_bool bScrewPBC, matrix box);
  60 /* Calculate virial for nxf atoms, and add it to vir */
  61
  62 void f_calc_vir(int i0, int i1, rvec x[], rvec f[], tensor vir,
  63                 struct t_graph *g, rvec shift_vec[]);
  64 /* Calculate virial taking periodicity into account */
  65
  66 real RF_excl_correction(const t_forcerec *fr, struct t_graph *g,
  67                         const t_mdatoms *mdatoms, const t_blocka *excl,
  68                         rvec x[], rvec f[], rvec *fshift, const struct t_pbc *pbc,
  69                         real lambda, real *dvdlambda);
  70 /* Calculate the reaction-field energy correction for this node:
  71  * epsfac q_i q_j (k_rf r_ij^2 - c_rf)
  72  * and force correction for all excluded pairs, including self pairs.
  73  */
  74
  75 void calc_rffac(FILE *fplog, int eel, real eps_r, real eps_rf,
  76                 real Rc, real Temp,
  77                 real zsq, matrix box,
  78                 real *kappa, real *krf, real *crf);
  79 /* Determine the reaction-field constants */
  80
  81 void init_generalized_rf(FILE *fplog,
  82                          const gmx_mtop_t *mtop, const t_inputrec *ir,
  83                          t_forcerec *fr);
  84 /* Initialize the generalized reaction field parameters */
  85
  86
  87 /* In wall.c */
  88 void make_wall_tables(FILE *fplog, const output_env_t oenv,
  89                       const t_inputrec *ir, const char *tabfn,
  90                       const gmx_groups_t *groups,
  91                       t_forcerec *fr);
  92
  93 real do_walls(t_inputrec *ir, t_forcerec *fr, matrix box, t_mdatoms *md,
  94               rvec x[], rvec f[], real lambda, real Vlj[], t_nrnb *nrnb);
  95
  96 t_forcerec *mk_forcerec(void);
  97
  98 #define GMX_MAKETABLES_FORCEUSER  (1<<0)
  99 #define GMX_MAKETABLES_14ONLY     (1<<1)
 100
 101 t_forcetable make_tables(FILE *fp, const output_env_t oenv,
 102                          const t_forcerec *fr, gmx_bool bVerbose,
 103                          const char *fn, real rtab, int flags);
 104 /* Return tables for inner loops. When bVerbose the tables are printed
 105  * to .xvg files
 106  */
 107
 108 bondedtable_t make_bonded_table(FILE *fplog, char *fn, int angle);
 109 /* Return a table for bonded interactions,
 110  * angle should be: bonds 0, angles 1, dihedrals 2
 111  */
 112
 113 /* Return a table for GB calculations */
 114 t_forcetable make_gb_table(const output_env_t oenv,
 115                            const t_forcerec  *fr);
 116
 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,
 120                                    const char *fn,
 121                                    matrix box);
 122
 123 void pr_forcerec(FILE *fplog, t_forcerec *fr);
 124
 125 void
 126 forcerec_set_ranges(t_forcerec *fr,
 127                     int ncg_home, int ncg_force,
 128                     int natoms_force,
 129                     int natoms_force_constr, int natoms_f_novirsum);
 130 /* Set the number of cg's and atoms for the force calculation */
 131
 132 gmx_bool can_use_allvsall(const t_inputrec *ir,
 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.
 137  */
 138
 139
 140 gmx_bool nbnxn_acceleration_supported(FILE             *fplog,
 141                                       const t_commrec  *cr,
 142                                       const t_inputrec *ir,
 143                                       gmx_bool          bGPU);
 144 /* Return if GPU/CPU-SIMD acceleration is supported with the given inputrec
 145  * with bGPU TRUE/FALSE.
 146  * If the return value is FALSE and fplog/cr != NULL, prints a fallback
 147  * message to fplog/stderr.
 148  */
 149
 150 gmx_bool uses_simple_tables(int                        cutoff_scheme,
 151                             struct nonbonded_verlet_t *nbv,
 152                             int                        group);
 153 /* Returns whether simple tables (i.e. not for use with GPUs) are used
 154  * with the type of kernel indicated.
 155  */
 156
 157 void init_interaction_const_tables(FILE                *fp,
 158                                    interaction_const_t *ic,
 159                                    gmx_bool             bSimpleTable,
 160                                    real                 rtab);
 161 /* Initializes the tables in the interaction constant data structure.
 162  * Setting verlet_kernel_type to -1 always initializes tables for
 163  * use with group kernels.
 164  */
 165
 166 void init_forcerec(FILE              *fplog,
 167                    const output_env_t oenv,
 168                    t_forcerec        *fr,
 169                    t_fcdata          *fcd,
 170                    const t_inputrec  *ir,
 171                    const gmx_mtop_t  *mtop,
 172                    const t_commrec   *cr,
 173                    matrix             box,
 174                    const char        *tabfn,
 175                    const char        *tabafn,
 176                    const char        *tabpfn,
 177                    const char        *tabbfn,
 178                    const char        *nbpu_opt,
 179                    gmx_bool           bNoSolvOpt,
 180                    real               print_force);
 181 /* The Force rec struct must be created with mk_forcerec
 182  * The gmx_booleans have the following meaning:
 183  * bSetQ:    Copy the charges [ only necessary when they change ]
 184  * bMolEpot: Use the free energy stuff per molecule
 185  * print_force >= 0: print forces for atoms with force >= print_force
 186  */
 187
 188 void forcerec_set_excl_load(t_forcerec           *fr,
 189                             const gmx_localtop_t *top);
 190 /* Set the exclusion load for the local exclusions and possibly threads */
 191
 192 void init_enerdata(int ngener, int n_lambda, gmx_enerdata_t *enerd);
 193 /* Intializes the energy storage struct */
 194
 195 void destroy_enerdata(gmx_enerdata_t *enerd);
 196 /* Free all memory associated with enerd */
 197
 198 void reset_foreign_enerdata(gmx_enerdata_t *enerd);
 199 /* Resets only the foreign energy data */
 200
 201 void reset_enerdata(t_forcerec *fr, gmx_bool bNS,
 202                     gmx_enerdata_t *enerd,
 203                     gmx_bool bMaster);
 204 /* Resets the energy data, if bNS=TRUE also zeros the long-range part */
 205
 206 void sum_epot(gmx_grppairener_t *grpp, real *epot);
 207 /* Locally sum the non-bonded potential energy terms */
 208
 209 void sum_dhdl(gmx_enerdata_t *enerd, real *lambda, t_lambda *fepvals);
 210 /* Sum the free energy contributions */
 211
 212 void update_forcerec(t_forcerec *fr, matrix box);
 213 /* Updates parameters in the forcerec that are time dependent */
 214
 215 /* Compute the average C6 and C12 params for LJ corrections */
 216 void set_avcsixtwelve(FILE *fplog, t_forcerec *fr,
 217                       const gmx_mtop_t *mtop);
 218
 219 extern void do_force(FILE *log, t_commrec *cr,
 220                      t_inputrec *inputrec,
 221                      gmx_int64_t step, t_nrnb *nrnb, gmx_wallcycle_t wcycle,
 222                      gmx_localtop_t *top,
 223                      gmx_groups_t *groups,
 224                      matrix box, rvec x[], history_t *hist,
 225                      rvec f[],
 226                      tensor vir_force,
 227                      t_mdatoms *mdatoms,
 228                      gmx_enerdata_t *enerd, t_fcdata *fcd,
 229                      real *lambda, struct t_graph *graph,
 230                      t_forcerec *fr,
 231                      gmx_vsite_t *vsite, rvec mu_tot,
 232                      double t, FILE *field, gmx_edsam_t ed,
 233                      gmx_bool bBornRadii,
 234                      int flags);
 235
 236 /* Communicate coordinates (if parallel).
 237  * Do neighbor searching (if necessary).
 238  * Calculate forces.
 239  * Communicate forces (if parallel).
 240  * Spread forces for vsites (if present).
 241  *
 242  * f is always required.
 243  */
 244
 245 void ns(FILE              *fplog,
 246         t_forcerec        *fr,
 247         matrix             box,
 248         gmx_groups_t      *groups,
 249         gmx_localtop_t    *top,
 250         t_mdatoms         *md,
 251         t_commrec         *cr,
 252         t_nrnb            *nrnb,
 253         gmx_bool           bFillGrid,
 254         gmx_bool           bDoLongRangeNS);
 255 /* Call the neighborsearcher */
 256
 257 extern void do_force_lowlevel(t_forcerec   *fr,
 258                               t_inputrec   *ir,
 259                               t_idef       *idef,
 260                               t_commrec    *cr,
 261                               t_nrnb       *nrnb,
 262                               gmx_wallcycle_t wcycle,
 263                               t_mdatoms    *md,
 264                               rvec         x[],
 265                               history_t    *hist,
 266                               rvec         f_shortrange[],
 267                               rvec         f_longrange[],
 268                               gmx_enerdata_t *enerd,
 269                               t_fcdata     *fcd,
 270                               gmx_localtop_t *top,
 271                               gmx_genborn_t *born,
 272                               t_atomtypes  *atype,
 273                               gmx_bool         bBornRadii,
 274                               matrix       box,
 275                               t_lambda     *fepvals,
 276                               real         *lambda,
 277                               struct t_graph      *graph,
 278                               t_blocka     *excl,
 279                               rvec         mu_tot[2],
 280                               int          flags,
 281                               float        *cycles_pme);
 282 /* Call all the force routines */
 283
 284 void free_gpu_resources(const t_forcerec *fr,
 285                         const t_commrec  *cr);
 286
 287 #ifdef __cplusplus
 288 }
 289 #endif
 290
 291 #endif  /* _force_h */