src/gromacs/legacyheaders/force.h

   1 /*
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  37
  38 #ifndef _force_h
  39 #define _force_h
  40
  41 #include "gromacs/legacyheaders/genborn.h"
  42 #include "gromacs/legacyheaders/network.h"
  43 #include "gromacs/legacyheaders/tgroup.h"
  44 #include "gromacs/legacyheaders/typedefs.h"
  45 #include "gromacs/legacyheaders/vsite.h"
  46 #include "gromacs/legacyheaders/types/fcdata.h"
  47 #include "gromacs/legacyheaders/types/force_flags.h"
  48 #include "gromacs/timing/wallcycle.h"
  49
  50 struct t_commrec;
  51 struct t_fcdata;
  52 struct t_graph;
  53 struct t_pbc;
  54 struct gmx_edsam;
  55
  56 #ifdef __cplusplus
  57 extern "C" {
  58 #endif
  59
  60 void calc_vir(int nxf, rvec x[], rvec f[], tensor vir,
  61               gmx_bool bScrewPBC, matrix box);
  62 /* Calculate virial for nxf atoms, and add it to vir */
  63
  64 void f_calc_vir(int i0, int i1, rvec x[], rvec f[], tensor vir,
  65                 struct t_graph *g, rvec shift_vec[]);
  66 /* Calculate virial taking periodicity into account */
  67
  68 real RF_excl_correction(const t_forcerec *fr, struct t_graph *g,
  69                         const t_mdatoms *mdatoms, const t_blocka *excl,
  70                         rvec x[], rvec f[], rvec *fshift, const struct t_pbc *pbc,
  71                         real lambda, real *dvdlambda);
  72 /* Calculate the reaction-field energy correction for this node:
  73  * epsfac q_i q_j (k_rf r_ij^2 - c_rf)
  74  * and force correction for all excluded pairs, including self pairs.
  75  */
  76
  77 void calc_rffac(FILE *fplog, int eel, real eps_r, real eps_rf,
  78                 real Rc, real Temp,
  79                 real zsq, matrix box,
  80                 real *kappa, real *krf, real *crf);
  81 /* Determine the reaction-field constants */
  82
  83 void init_generalized_rf(FILE *fplog,
  84                          const gmx_mtop_t *mtop, const t_inputrec *ir,
  85                          t_forcerec *fr);
  86 /* Initialize the generalized reaction field parameters */
  87
  88
  89 /* In wall.c */
  90 void make_wall_tables(FILE *fplog, const output_env_t oenv,
  91                       const t_inputrec *ir, const char *tabfn,
  92                       const gmx_groups_t *groups,
  93                       t_forcerec *fr);
  94
  95 real do_walls(t_inputrec *ir, t_forcerec *fr, matrix box, t_mdatoms *md,
  96               rvec x[], rvec f[], real lambda, real Vlj[], t_nrnb *nrnb);
  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 /* Fill 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 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 gmx_bool can_use_allvsall(const t_inputrec *ir,
 124                           gmx_bool bPrintNote, struct t_commrec *cr, FILE *fp);
 125 /* Returns if we can use all-vs-all loops.
 126  * If bPrintNote==TRUE, prints a note, if necessary, to stderr
 127  * and fp (if !=NULL) on the master node.
 128  */
 129
 130
 131 gmx_bool nbnxn_acceleration_supported(FILE                    *fplog,
 132                                       const struct t_commrec  *cr,
 133                                       const t_inputrec        *ir,
 134                                       gmx_bool                 bGPU);
 135 /* Return if GPU/CPU-SIMD acceleration is supported with the given inputrec
 136  * with bGPU TRUE/FALSE.
 137  * If the return value is FALSE and fplog/cr != NULL, prints a fallback
 138  * message to fplog/stderr.
 139  */
 140
 141 gmx_bool uses_simple_tables(int                        cutoff_scheme,
 142                             struct nonbonded_verlet_t *nbv,
 143                             int                        group);
 144 /* Returns whether simple tables (i.e. not for use with GPUs) are used
 145  * with the type of kernel indicated.
 146  */
 147
 148 void init_enerdata(int ngener, int n_lambda, gmx_enerdata_t *enerd);
 149 /* Intializes the energy storage struct */
 150
 151 void destroy_enerdata(gmx_enerdata_t *enerd);
 152 /* Free all memory associated with enerd */
 153
 154 void reset_foreign_enerdata(gmx_enerdata_t *enerd);
 155 /* Resets only the foreign energy data */
 156
 157 void reset_enerdata(t_forcerec *fr, gmx_bool bNS,
 158                     gmx_enerdata_t *enerd,
 159                     gmx_bool bMaster);
 160 /* Resets the energy data, if bNS=TRUE also zeros the long-range part */
 161
 162 void sum_epot(gmx_grppairener_t *grpp, real *epot);
 163 /* Locally sum the non-bonded potential energy terms */
 164
 165 void sum_dhdl(gmx_enerdata_t *enerd, real *lambda, t_lambda *fepvals);
 166 /* Sum the free energy contributions */
 167
 168 /* Compute the average C6 and C12 params for LJ corrections */
 169 void set_avcsixtwelve(FILE *fplog, t_forcerec *fr,
 170                       const gmx_mtop_t *mtop);
 171
 172 extern void do_force(FILE *log, struct t_commrec *cr,
 173                      t_inputrec *inputrec,
 174                      gmx_int64_t step, t_nrnb *nrnb, gmx_wallcycle_t wcycle,
 175                      gmx_localtop_t *top,
 176                      gmx_groups_t *groups,
 177                      matrix box, rvec x[], history_t *hist,
 178                      rvec f[],
 179                      tensor vir_force,
 180                      t_mdatoms *mdatoms,
 181                      gmx_enerdata_t *enerd, struct t_fcdata *fcd,
 182                      real *lambda, struct t_graph *graph,
 183                      t_forcerec *fr,
 184                      gmx_vsite_t *vsite, rvec mu_tot,
 185                      double t, FILE *field, struct gmx_edsam *ed,
 186                      gmx_bool bBornRadii,
 187                      int flags);
 188
 189 /* Communicate coordinates (if parallel).
 190  * Do neighbor searching (if necessary).
 191  * Calculate forces.
 192  * Communicate forces (if parallel).
 193  * Spread forces for vsites (if present).
 194  *
 195  * f is always required.
 196  */
 197
 198 void ns(FILE                     *fplog,
 199         t_forcerec               *fr,
 200         matrix                    box,
 201         gmx_groups_t             *groups,
 202         gmx_localtop_t           *top,
 203         t_mdatoms                *md,
 204         struct t_commrec         *cr,
 205         t_nrnb                   *nrnb,
 206         gmx_bool                  bFillGrid,
 207         gmx_bool                  bDoLongRangeNS);
 208 /* Call the neighborsearcher */
 209
 210 extern void do_force_lowlevel(t_forcerec   *fr,
 211                               t_inputrec   *ir,
 212                               t_idef       *idef,
 213                               struct t_commrec    *cr,
 214                               t_nrnb       *nrnb,
 215                               gmx_wallcycle_t wcycle,
 216                               t_mdatoms    *md,
 217                               rvec         x[],
 218                               history_t    *hist,
 219                               rvec         f_shortrange[],
 220                               rvec         f_longrange[],
 221                               gmx_enerdata_t *enerd,
 222                               struct t_fcdata     *fcd,
 223                               gmx_localtop_t *top,
 224                               gmx_genborn_t *born,
 225                               gmx_bool         bBornRadii,
 226                               matrix       box,
 227                               t_lambda     *fepvals,
 228                               real         *lambda,
 229                               struct t_graph      *graph,
 230                               t_blocka     *excl,
 231                               rvec         mu_tot[2],
 232                               int          flags,
 233                               float        *cycles_pme);
 234 /* Call all the force routines */
 235
 236 void free_gpu_resources(const t_forcerec                   *fr,
 237                         const struct t_commrec             *cr,
 238                         const struct gmx_gpu_info_t        *gpu_info,
 239                         const gmx_gpu_opt_t                *gpu_opt);
 240
 241 #ifdef __cplusplus
 242 }
 243 #endif
 244
 245 #endif  /* _force_h */