include/force.h

   1 /*
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  35
  36 #ifndef _force_h
  37 #define _force_h
  38
  39 #include "visibility.h"
  40 #include "typedefs.h"
  41 #include "types/force_flags.h"
  42 #include "pbc.h"
  43 #include "network.h"
  44 #include "tgroup.h"
  45 #include "vsite.h"
  46 #include "genborn.h"
  47
  48
  49 #ifdef __cplusplus
  50 extern "C" {
  51 #endif
  52
  53 static const char *sepdvdlformat="  %-30s V %12.5e  dVdl %12.5e\n";
  54
  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 */
  58
  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 */
  62
  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.
  71  */
  72
  73 void calc_rffac(FILE *fplog,int eel,real eps_r,real eps_rf,
  74                        real Rc,real Temp,
  75                        real zsq,matrix box,
  76                        real *kappa,real *krf,real *crf);
  77 /* Determine the reaction-field constants */
  78
  79 void init_generalized_rf(FILE *fplog,
  80                                 const gmx_mtop_t *mtop,const t_inputrec *ir,
  81                                 t_forcerec *fr);
  82 /* Initialize the generalized reaction field parameters */
  83
  84
  85 /* In wall.c */
  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,
  89                              t_forcerec *fr);
  90
  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);
  93
  94 GMX_LIBMD_EXPORT
  95 t_forcerec *mk_forcerec(void);
  96
  97 #define GMX_MAKETABLES_FORCEUSER  (1<<0)
  98 #define GMX_MAKETABLES_14ONLY     (1<<1)
  99
 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
 104  * to .xvg files
 105  */
 106
 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
 110  */
 111
 112 /* Return a table for GB calculations */
 113 t_forcetable make_gb_table(FILE *out,const output_env_t oenv,
 114                                   const t_forcerec *fr,
 115                                   const char *fn,
 116                                   real rtab);
 117
 118 /* Read a table for AdResS Thermo Force calculations */
 119 extern t_forcetable make_atf_table(FILE *out,const output_env_t oenv,
 120                                    const t_forcerec *fr,
 121                                    const char *fn,
 122                                    matrix box);
 123
 124 GMX_LIBMD_EXPORT
 125 void pr_forcerec(FILE *fplog,t_forcerec *fr,t_commrec *cr);
 126
 127 void
 128 forcerec_set_ranges(t_forcerec *fr,
 129                     int ncg_home,int ncg_force,
 130                     int natoms_force,
 131                     int natoms_force_constr,int natoms_f_novirsum);
 132 /* Set the number of cg's and atoms for the force calculation */
 133
 134 GMX_LIBMD_EXPORT
 135 gmx_bool can_use_allvsall(const t_inputrec *ir, const gmx_mtop_t *mtop,
 136                              gmx_bool bPrintNote,t_commrec *cr,FILE *fp);
 137 /* Returns if we can use all-vs-all loops.
 138  * If bPrintNote==TRUE, prints a note, if necessary, to stderr
 139  * and fp (if !=NULL) on the master node.
 140  */
 141
 142 GMX_LIBMD_EXPORT
 143 gmx_bool uses_simple_tables(int cutoff_scheme,
 144                             nonbonded_verlet_t *nbv,
 145                             int group);
 146 /* Returns whether simple tables (i.e. not for use with GPUs) are used
 147  * with the type of kernel indicated.
 148  */
 149
 150 GMX_LIBMD_EXPORT
 151 void init_interaction_const_tables(FILE *fp,
 152                                    interaction_const_t *ic,
 153                                    gmx_bool bSimpleTable,
 154                                    real rtab);
 155 /* Initializes the tables in the interaction constant data structure.
 156  * Setting verlet_kernel_type to -1 always initializes tables for
 157  * use with group kernels.
 158  */
 159
 160 void init_interaction_const(FILE *fp,
 161                             interaction_const_t **interaction_const,
 162                             const t_forcerec *fr,
 163                             real  rtab);
 164 /* Initializes the interaction constant data structure. Currently it
 165  * uses forcerec as input.
 166  */
 167
 168 GMX_LIBMD_EXPORT
 169 void init_forcerec(FILE       *fplog,
 170                           const output_env_t oenv,
 171                           t_forcerec *fr,
 172                           t_fcdata   *fcd,
 173                           const t_inputrec *ir,
 174                           const gmx_mtop_t *mtop,
 175                           const t_commrec  *cr,
 176                           matrix     box,
 177                           gmx_bool       bMolEpot,
 178                           const char *tabfn,
 179                           const char *tabafn,
 180                           const char *tabpfn,
 181                           const char *tabbfn,
 182                           const char *nbpu_opt,
 183                           gmx_bool   bNoSolvOpt,
 184                           real       print_force);
 185 /* The Force rec struct must be created with mk_forcerec
 186  * The gmx_booleans have the following meaning:
 187  * bSetQ:    Copy the charges [ only necessary when they change ]
 188  * bMolEpot: Use the free energy stuff per molecule
 189  * print_force >= 0: print forces for atoms with force >= print_force
 190  */
 191
 192 GMX_LIBMD_EXPORT
 193 void forcerec_set_excl_load(t_forcerec *fr,
 194                             const gmx_localtop_t *top,const t_commrec *cr);
 195   /* Set the exclusion load for the local exclusions and possibly threads */
 196
 197 GMX_LIBMD_EXPORT
 198 void init_enerdata(int ngener,int n_lambda,gmx_enerdata_t *enerd);
 199 /* Intializes the energy storage struct */
 200
 201 void destroy_enerdata(gmx_enerdata_t *enerd);
 202 /* Free all memory associated with enerd */
 203
 204 void reset_foreign_enerdata(gmx_enerdata_t *enerd);
 205 /* Resets only the foreign energy data */
 206
 207 void reset_enerdata(t_grpopts *opts,
 208                            t_forcerec *fr,gmx_bool bNS,
 209                            gmx_enerdata_t *enerd,
 210                            gmx_bool bMaster);
 211 /* Resets the energy data, if bNS=TRUE also zeros the long-range part */
 212
 213 void sum_epot(t_grpopts *opts, gmx_grppairener_t *grpp, real *epot);
 214 /* Locally sum the non-bonded potential energy terms */
 215
 216 GMX_LIBMD_EXPORT
 217 void sum_dhdl(gmx_enerdata_t *enerd,real *lambda,t_lambda *fepvals);
 218 /* Sum the free energy contributions */
 219
 220 void update_forcerec(FILE *fplog,t_forcerec *fr,matrix box);
 221 /* Updates parameters in the forcerec that are time dependent */
 222
 223 /* Compute the average C6 and C12 params for LJ corrections */
 224 void set_avcsixtwelve(FILE *fplog,t_forcerec *fr,
 225                              const gmx_mtop_t *mtop);
 226
 227 GMX_LIBMD_EXPORT
 228 extern void do_force(FILE *log,t_commrec *cr,
 229                      t_inputrec *inputrec,
 230                      gmx_large_int_t step,t_nrnb *nrnb,gmx_wallcycle_t wcycle,
 231                      gmx_localtop_t *top,
 232                      gmx_mtop_t *mtop,
 233                      gmx_groups_t *groups,
 234                      matrix box,rvec x[],history_t *hist,
 235                      rvec f[],
 236                      tensor vir_force,
 237                      t_mdatoms *mdatoms,
 238                      gmx_enerdata_t *enerd,t_fcdata *fcd,
 239                      real *lambda,t_graph *graph,
 240                      t_forcerec *fr,
 241                      gmx_vsite_t *vsite,rvec mu_tot,
 242                      double t,FILE *field,gmx_edsam_t ed,
 243                      gmx_bool bBornRadii,
 244                      int flags);
 245
 246 /* Communicate coordinates (if parallel).
 247  * Do neighbor searching (if necessary).
 248  * Calculate forces.
 249  * Communicate forces (if parallel).
 250  * Spread forces for vsites (if present).
 251  *
 252  * f is always required.
 253  */
 254
 255 GMX_LIBMD_EXPORT
 256 void ns(FILE       *fplog,
 257                t_forcerec *fr,
 258                rvec       x[],
 259                matrix     box,
 260                gmx_groups_t *groups,
 261                t_grpopts  *opts,
 262                gmx_localtop_t *top,
 263                t_mdatoms  *md,
 264                t_commrec  *cr,
 265                t_nrnb     *nrnb,
 266                real       *lambda,
 267                real       *dvdlambda,
 268                gmx_grppairener_t *grppener,
 269                gmx_bool       bFillGrid,
 270            gmx_bool       bDoLongRangeNS);
 271 /* Call the neighborsearcher */
 272
 273 extern void do_force_lowlevel(FILE         *fplog,
 274                               gmx_large_int_t   step,
 275                               t_forcerec   *fr,
 276                               t_inputrec   *ir,
 277                               t_idef       *idef,
 278                               t_commrec    *cr,
 279                               t_nrnb       *nrnb,
 280                               gmx_wallcycle_t wcycle,
 281                               t_mdatoms    *md,
 282                               t_grpopts    *opts,
 283                               rvec         x[],
 284                               history_t    *hist,
 285                               rvec         f_shortrange[],
 286                   rvec         f_longrange[],
 287                               gmx_enerdata_t *enerd,
 288                               t_fcdata     *fcd,
 289                               gmx_mtop_t     *mtop,
 290                               gmx_localtop_t *top,
 291                               gmx_genborn_t *born,
 292                               t_atomtypes  *atype,
 293                               gmx_bool         bBornRadii,
 294                               matrix       box,
 295                               t_lambda     *fepvals,
 296                               real         *lambda,
 297                               t_graph      *graph,
 298                               t_blocka     *excl,
 299                               rvec         mu_tot[2],
 300                               int          flags,
 301                               float        *cycles_pme);
 302 /* Call all the force routines */
 303
 304 #ifdef __cplusplus
 305 }
 306 #endif
 307
 308 #endif  /* _force_h */