include/force.h

   1 /*
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  38
  39 #ifndef _force_h
  40 #define _force_h
  41
  42 #include "visibility.h"
  43 #include "typedefs.h"
  44 #include "types/force_flags.h"
  45 #include "pbc.h"
  46 #include "network.h"
  47 #include "tgroup.h"
  48 #include "vsite.h"
  49 #include "genborn.h"
  50
  51
  52 #ifdef __cplusplus
  53 extern "C" {
  54 #endif
  55
  56 static const char *sepdvdlformat="  %-30s V %12.5e  dVdl %12.5e\n";
  57
  58 void calc_vir(FILE *fplog,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(FILE *fplog,int i0,int i1,rvec x[],rvec f[],tensor vir,
  63                        t_graph *g,rvec shift_vec[]);
  64 /* Calculate virial taking periodicity into account */
  65
  66 real RF_excl_correction(FILE *fplog,
  67                                const t_forcerec *fr,t_graph *g,
  68                                const t_mdatoms *mdatoms,const t_blocka *excl,
  69                                rvec x[],rvec f[],rvec *fshift,const t_pbc *pbc,
  70                                real lambda,real *dvdlambda);
  71 /* Calculate the reaction-field energy correction for this node:
  72  * epsfac q_i q_j (k_rf r_ij^2 - c_rf)
  73  * and force correction for all excluded pairs, including self pairs.
  74  */
  75
  76 void calc_rffac(FILE *fplog,int eel,real eps_r,real eps_rf,
  77                        real Rc,real Temp,
  78                        real zsq,matrix box,
  79                        real *kappa,real *krf,real *crf);
  80 /* Determine the reaction-field constants */
  81
  82 void init_generalized_rf(FILE *fplog,
  83                                 const gmx_mtop_t *mtop,const t_inputrec *ir,
  84                                 t_forcerec *fr);
  85 /* Initialize the generalized reaction field parameters */
  86
  87
  88 /* In wall.c */
  89 void make_wall_tables(FILE *fplog,const output_env_t oenv,
  90                              const t_inputrec *ir,const char *tabfn,
  91                              const gmx_groups_t *groups,
  92                              t_forcerec *fr);
  93
  94 real do_walls(t_inputrec *ir,t_forcerec *fr,matrix box,t_mdatoms *md,
  95               rvec x[],rvec f[],real lambda,real Vlj[],t_nrnb *nrnb);
  96
  97 GMX_LIBMD_EXPORT
  98 t_forcerec *mk_forcerec(void);
  99
 100 #define GMX_MAKETABLES_FORCEUSER  (1<<0)
 101 #define GMX_MAKETABLES_14ONLY     (1<<1)
 102
 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
 107  * to .xvg files
 108  */
 109
 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
 113  */
 114
 115 /* Return a table for GB calculations */
 116 t_forcetable make_gb_table(FILE *out,const output_env_t oenv,
 117                                   const t_forcerec *fr,
 118                                   const char *fn,
 119                                   real rtab);
 120
 121 /* Read a table for AdResS Thermo Force calculations */
 122 extern t_forcetable make_atf_table(FILE *out,const output_env_t oenv,
 123                                    const t_forcerec *fr,
 124                                    const char *fn,
 125                                    matrix box);
 126
 127 GMX_LIBMD_EXPORT
 128 void pr_forcerec(FILE *fplog,t_forcerec *fr,t_commrec *cr);
 129
 130 void
 131 forcerec_set_ranges(t_forcerec *fr,
 132                     int ncg_home,int ncg_force,
 133                     int natoms_force,
 134                     int natoms_force_constr,int natoms_f_novirsum);
 135 /* Set the number of cg's and atoms for the force calculation */
 136
 137 GMX_LIBMD_EXPORT
 138 gmx_bool can_use_allvsall(const t_inputrec *ir, const gmx_mtop_t *mtop,
 139                              gmx_bool bPrintNote,t_commrec *cr,FILE *fp);
 140 /* Returns if we can use all-vs-all loops.
 141  * If bPrintNote==TRUE, prints a note, if necessary, to stderr
 142  * and fp (if !=NULL) on the master node.
 143  */
 144
 145 GMX_LIBMD_EXPORT
 146 gmx_bool uses_simple_tables(int cutoff_scheme,
 147                             nonbonded_verlet_t *nbv,
 148                             int group);
 149 /* Returns whether simple tables (i.e. not for use with GPUs) are used
 150  * with the type of kernel indicated.
 151  */
 152
 153 GMX_LIBMD_EXPORT
 154 void init_interaction_const_tables(FILE *fp,
 155                                    interaction_const_t *ic,
 156                                    gmx_bool bSimpleTable,
 157                                    real rtab);
 158 /* Initializes the tables in the interaction constant data structure.
 159  * Setting verlet_kernel_type to -1 always initializes tables for
 160  * use with group kernels.
 161  */
 162
 163 void init_interaction_const(FILE *fp,
 164                             interaction_const_t **interaction_const,
 165                             const t_forcerec *fr,
 166                             real  rtab);
 167 /* Initializes the interaction constant data structure. Currently it
 168  * uses forcerec as input.
 169  */
 170
 171 GMX_LIBMD_EXPORT
 172 void init_forcerec(FILE       *fplog,
 173                           const output_env_t oenv,
 174                           t_forcerec *fr,
 175                           t_fcdata   *fcd,
 176                           const t_inputrec *ir,
 177                           const gmx_mtop_t *mtop,
 178                           const t_commrec  *cr,
 179                           matrix     box,
 180                           gmx_bool       bMolEpot,
 181                           const char *tabfn,
 182                           const char *tabafn,
 183                           const char *tabpfn,
 184                           const char *tabbfn,
 185                           const char *nbpu_opt,
 186                           gmx_bool   bNoSolvOpt,
 187                           real       print_force);
 188 /* The Force rec struct must be created with mk_forcerec
 189  * The gmx_booleans have the following meaning:
 190  * bSetQ:    Copy the charges [ only necessary when they change ]
 191  * bMolEpot: Use the free energy stuff per molecule
 192  * print_force >= 0: print forces for atoms with force >= print_force
 193  */
 194
 195 GMX_LIBMD_EXPORT
 196 void forcerec_set_excl_load(t_forcerec *fr,
 197                             const gmx_localtop_t *top,const t_commrec *cr);
 198   /* Set the exclusion load for the local exclusions and possibly threads */
 199
 200 GMX_LIBMD_EXPORT
 201 void init_enerdata(int ngener,int n_lambda,gmx_enerdata_t *enerd);
 202 /* Intializes the energy storage struct */
 203
 204 void destroy_enerdata(gmx_enerdata_t *enerd);
 205 /* Free all memory associated with enerd */
 206
 207 void reset_foreign_enerdata(gmx_enerdata_t *enerd);
 208 /* Resets only the foreign energy data */
 209
 210 void reset_enerdata(t_grpopts *opts,
 211                            t_forcerec *fr,gmx_bool bNS,
 212                            gmx_enerdata_t *enerd,
 213                            gmx_bool bMaster);
 214 /* Resets the energy data, if bNS=TRUE also zeros the long-range part */
 215
 216 void sum_epot(t_grpopts *opts, gmx_grppairener_t *grpp, real *epot);
 217 /* Locally sum the non-bonded potential energy terms */
 218
 219 GMX_LIBMD_EXPORT
 220 void sum_dhdl(gmx_enerdata_t *enerd,real *lambda,t_lambda *fepvals);
 221 /* Sum the free energy contributions */
 222
 223 void update_forcerec(FILE *fplog,t_forcerec *fr,matrix box);
 224 /* Updates parameters in the forcerec that are time dependent */
 225
 226 /* Compute the average C6 and C12 params for LJ corrections */
 227 void set_avcsixtwelve(FILE *fplog,t_forcerec *fr,
 228                              const gmx_mtop_t *mtop);
 229
 230 GMX_LIBMD_EXPORT
 231 extern void do_force(FILE *log,t_commrec *cr,
 232                      t_inputrec *inputrec,
 233                      gmx_large_int_t step,t_nrnb *nrnb,gmx_wallcycle_t wcycle,
 234                      gmx_localtop_t *top,
 235                      gmx_mtop_t *mtop,
 236                      gmx_groups_t *groups,
 237                      matrix box,rvec x[],history_t *hist,
 238                      rvec f[],
 239                      tensor vir_force,
 240                      t_mdatoms *mdatoms,
 241                      gmx_enerdata_t *enerd,t_fcdata *fcd,
 242                      real *lambda,t_graph *graph,
 243                      t_forcerec *fr,
 244                      gmx_vsite_t *vsite,rvec mu_tot,
 245                      double t,FILE *field,gmx_edsam_t ed,
 246                      gmx_bool bBornRadii,
 247                      int flags);
 248
 249 /* Communicate coordinates (if parallel).
 250  * Do neighbor searching (if necessary).
 251  * Calculate forces.
 252  * Communicate forces (if parallel).
 253  * Spread forces for vsites (if present).
 254  *
 255  * f is always required.
 256  */
 257
 258 GMX_LIBMD_EXPORT
 259 void ns(FILE       *fplog,
 260                t_forcerec *fr,
 261                rvec       x[],
 262                matrix     box,
 263                gmx_groups_t *groups,
 264                t_grpopts  *opts,
 265                gmx_localtop_t *top,
 266                t_mdatoms  *md,
 267                t_commrec  *cr,
 268                t_nrnb     *nrnb,
 269                real       *lambda,
 270                real       *dvdlambda,
 271                gmx_grppairener_t *grppener,
 272                gmx_bool       bFillGrid,
 273            gmx_bool       bDoLongRangeNS);
 274 /* Call the neighborsearcher */
 275
 276 extern void do_force_lowlevel(FILE         *fplog,
 277                               gmx_large_int_t   step,
 278                               t_forcerec   *fr,
 279                               t_inputrec   *ir,
 280                               t_idef       *idef,
 281                               t_commrec    *cr,
 282                               t_nrnb       *nrnb,
 283                               gmx_wallcycle_t wcycle,
 284                               t_mdatoms    *md,
 285                               t_grpopts    *opts,
 286                               rvec         x[],
 287                               history_t    *hist,
 288                               rvec         f_shortrange[],
 289                   rvec         f_longrange[],
 290                               gmx_enerdata_t *enerd,
 291                               t_fcdata     *fcd,
 292                               gmx_mtop_t     *mtop,
 293                               gmx_localtop_t *top,
 294                               gmx_genborn_t *born,
 295                               t_atomtypes  *atype,
 296                               gmx_bool         bBornRadii,
 297                               matrix       box,
 298                               t_lambda     *fepvals,
 299                               real         *lambda,
 300                               t_graph      *graph,
 301                               t_blocka     *excl,
 302                               rvec         mu_tot[2],
 303                               int          flags,
 304                               float        *cycles_pme);
 305 /* Call all the force routines */
 306
 307 #ifdef __cplusplus
 308 }
 309 #endif
 310
 311 #endif  /* _force_h */