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