src/gromacs/mdlib/force.h

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  37 #ifndef GMX_MDLIB_FORCE_H
  38 #define GMX_MDLIB_FORCE_H
  39
  40 #include "gromacs/mdlib/force_flags.h"
  41 #include "gromacs/mdlib/vsite.h"
  42 #include "gromacs/mdtypes/fcdata.h"
  43 #include "gromacs/mdtypes/forcerec.h"
  44 #include "gromacs/timing/wallcycle.h"
  45
  46 struct gmx_edsam;
  47 struct gmx_gpu_info_t;
  48 struct gmx_groups_t;
  49 struct gmx_vsite_t;
  50 struct history_t;
  51 struct nonbonded_verlet_t;
  52 struct t_blocka;
  53 struct t_commrec;
  54 struct t_fcdata;
  55 struct t_graph;
  56 struct t_grpopts;
  57 struct t_inputrec;
  58 struct t_lambda;
  59 struct t_mdatoms;
  60 struct t_nrnb;
  61 struct t_pbc;
  62
  63 void calc_vir(int nxf, rvec x[], rvec f[], tensor vir,
  64               gmx_bool bScrewPBC, matrix box);
  65 /* Calculate virial for nxf atoms, and add it to vir */
  66
  67 void f_calc_vir(int i0, int i1, rvec x[], rvec f[], tensor vir,
  68                 t_graph *g, rvec shift_vec[]);
  69 /* Calculate virial taking periodicity into account */
  70
  71 real RF_excl_correction(const t_forcerec *fr, t_graph *g,
  72                         const t_mdatoms *mdatoms, const t_blocka *excl,
  73                         rvec x[], rvec f[], rvec *fshift, const t_pbc *pbc,
  74                         real lambda, real *dvdlambda);
  75 /* Calculate the reaction-field energy correction for this node:
  76  * epsfac q_i q_j (k_rf r_ij^2 - c_rf)
  77  * and force correction for all excluded pairs, including self pairs.
  78  */
  79
  80 void calc_rffac(FILE *fplog, int eel, real eps_r, real eps_rf,
  81                 real Rc, real Temp,
  82                 real zsq, matrix box,
  83                 real *kappa, real *krf, real *crf);
  84 /* Determine the reaction-field constants */
  85
  86 void init_generalized_rf(FILE *fplog,
  87                          const gmx_mtop_t *mtop, const t_inputrec *ir,
  88                          t_forcerec *fr);
  89 /* Initialize the generalized reaction field parameters */
  90
  91
  92 /* In wall.c */
  93 void make_wall_tables(FILE *fplog,
  94                       const t_inputrec *ir, const char *tabfn,
  95                       const gmx_groups_t *groups,
  96                       t_forcerec *fr);
  97
  98 real do_walls(t_inputrec *ir, t_forcerec *fr, matrix box, t_mdatoms *md,
  99               rvec x[], rvec f[], real lambda, real Vlj[], t_nrnb *nrnb);
 100
 101 gmx_bool can_use_allvsall(const t_inputrec *ir,
 102                           gmx_bool bPrintNote, t_commrec *cr, FILE *fp);
 103 /* Returns if we can use all-vs-all loops.
 104  * If bPrintNote==TRUE, prints a note, if necessary, to stderr
 105  * and fp (if !=NULL) on the master node.
 106  */
 107
 108
 109 gmx_bool nbnxn_gpu_acceleration_supported(FILE             *fplog,
 110                                           const t_commrec  *cr,
 111                                           const t_inputrec *ir,
 112                                           gmx_bool          bRerunMD);
 113 /* Return if GPU acceleration is supported with the given settings.
 114  *
 115  * If the return value is FALSE and fplog/cr != NULL, prints a fallback
 116  * message to fplog/stderr.
 117  */
 118
 119 gmx_bool nbnxn_simd_supported(FILE             *fplog,
 120                               const t_commrec  *cr,
 121                               const t_inputrec *ir);
 122 /* Return if CPU SIMD support exists for the given inputrec
 123  * If the return value is FALSE and fplog/cr != NULL, prints a fallback
 124  * message to fplog/stderr.
 125  */
 126
 127 gmx_bool uses_simple_tables(int                 cutoff_scheme,
 128                             nonbonded_verlet_t *nbv,
 129                             int                 group);
 130 /* Returns whether simple tables (i.e. not for use with GPUs) are used
 131  * with the type of kernel indicated.
 132  */
 133
 134 void init_enerdata(int ngener, int n_lambda, gmx_enerdata_t *enerd);
 135 /* Intializes the energy storage struct */
 136
 137 void destroy_enerdata(gmx_enerdata_t *enerd);
 138 /* Free all memory associated with enerd */
 139
 140 void reset_foreign_enerdata(gmx_enerdata_t *enerd);
 141 /* Resets only the foreign energy data */
 142
 143 void reset_enerdata(gmx_enerdata_t *enerd);
 144 /* Resets the energy data */
 145
 146 void sum_epot(gmx_grppairener_t *grpp, real *epot);
 147 /* Locally sum the non-bonded potential energy terms */
 148
 149 void sum_dhdl(gmx_enerdata_t *enerd, real *lambda, t_lambda *fepvals);
 150 /* Sum the free energy contributions */
 151
 152 /* Compute the average C6 and C12 params for LJ corrections */
 153 void set_avcsixtwelve(FILE *fplog, t_forcerec *fr,
 154                       const gmx_mtop_t *mtop);
 155
 156 void do_force(FILE *log, t_commrec *cr,
 157               t_inputrec *inputrec,
 158               gmx_int64_t step, struct t_nrnb *nrnb, gmx_wallcycle_t wcycle,
 159               gmx_localtop_t *top,
 160               gmx_groups_t *groups,
 161               matrix box, rvec x[], history_t *hist,
 162               rvec f[],
 163               tensor vir_force,
 164               t_mdatoms *mdatoms,
 165               gmx_enerdata_t *enerd, t_fcdata *fcd,
 166               real *lambda, struct t_graph *graph,
 167               t_forcerec *fr,
 168               gmx_vsite_t *vsite, rvec mu_tot,
 169               double t, FILE *field, struct gmx_edsam *ed,
 170               gmx_bool bBornRadii,
 171               int flags);
 172
 173 /* Communicate coordinates (if parallel).
 174  * Do neighbor searching (if necessary).
 175  * Calculate forces.
 176  * Communicate forces (if parallel).
 177  * Spread forces for vsites (if present).
 178  *
 179  * f is always required.
 180  */
 181
 182 void ns(FILE              *fplog,
 183         t_forcerec        *fr,
 184         matrix             box,
 185         gmx_groups_t      *groups,
 186         gmx_localtop_t    *top,
 187         t_mdatoms         *md,
 188         t_commrec         *cr,
 189         t_nrnb            *nrnb,
 190         gmx_bool           bFillGrid);
 191 /* Call the neighborsearcher */
 192
 193 void do_force_lowlevel(t_forcerec   *fr,
 194                        t_inputrec   *ir,
 195                        t_idef       *idef,
 196                        t_commrec    *cr,
 197                        t_nrnb       *nrnb,
 198                        gmx_wallcycle_t wcycle,
 199                        t_mdatoms    *md,
 200                        rvec         x[],
 201                        history_t    *hist,
 202                        rvec         f_shortrange[],
 203                        gmx_enerdata_t *enerd,
 204                        t_fcdata     *fcd,
 205                        gmx_localtop_t *top,
 206                        gmx_genborn_t *born,
 207                        gmx_bool         bBornRadii,
 208                        matrix       box,
 209                        t_lambda     *fepvals,
 210                        real         *lambda,
 211                        t_graph      *graph,
 212                        t_blocka     *excl,
 213                        rvec         mu_tot[2],
 214                        int          flags,
 215                        float        *cycles_pme);
 216 /* Call all the force routines */
 217
 218 void free_gpu_resources(const t_forcerec            *fr,
 219                         const t_commrec             *cr,
 220                         const gmx_gpu_info_t        *gpu_info,
 221                         const gmx_gpu_opt_t         *gpu_opt);
 222
 223 #endif