include/force.h

   1 /*
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  35
  36 #ifndef _force_h
  37 #define _force_h
  38
  39
  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 t_forcerec *mk_forcerec(void);
  95
  96 #define GMX_MAKETABLES_FORCEUSER  (1<<0)
  97 #define GMX_MAKETABLES_14ONLY     (1<<1)
  98
  99 t_forcetable make_tables(FILE *fp,const output_env_t oenv,
 100                                 const t_forcerec *fr, gmx_bool bVerbose,
 101                                 const char *fn, real rtab,int flags);
 102 /* Return tables for inner loops. When bVerbose the tables are printed
 103  * to .xvg files
 104  */
 105
 106 bondedtable_t make_bonded_table(FILE *fplog,char *fn,int angle);
 107 /* Return a table for bonded interactions,
 108  * angle should be: bonds 0, angles 1, dihedrals 2
 109  */
 110
 111 /* Return a table for GB calculations */
 112 t_forcetable make_gb_table(FILE *out,const output_env_t oenv,
 113                                   const t_forcerec *fr,
 114                                   const char *fn,
 115                                   real rtab);
 116
 117 /* Read a table for AdResS Thermo Force calculations */
 118 extern 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 void pr_forcerec(FILE *fplog,t_forcerec *fr,t_commrec *cr);
 124
 125 void
 126 forcerec_set_ranges(t_forcerec *fr,
 127                     int ncg_home,int ncg_force,
 128                     int natoms_force,
 129                     int natoms_force_constr,int natoms_f_novirsum);
 130 /* Set the number of cg's and atoms for the force calculation */
 131
 132 gmx_bool can_use_allvsall(const t_inputrec *ir, const gmx_mtop_t *mtop,
 133                              gmx_bool bPrintNote,t_commrec *cr,FILE *fp);
 134 /* Returns if we can use all-vs-all loops.
 135  * If bPrintNote==TRUE, prints a note, if necessary, to stderr
 136  * and fp (if !=NULL) on the master node.
 137  */
 138
 139 void init_interaction_const_tables(FILE *fp,
 140                                    interaction_const_t *ic,
 141                                    int verlet_kernel_type);
 142 /* Initializes the tables in the interaction constant data structure.
 143  */
 144
 145 void init_interaction_const(FILE *fp,
 146                             interaction_const_t **interaction_const,
 147                             const t_forcerec *fr);
 148 /* Initializes the interaction constant data structure. Currently it
 149  * uses forcerec as input.
 150  */
 151
 152 void init_forcerec(FILE       *fplog,
 153                           const output_env_t oenv,
 154                           t_forcerec *fr,
 155                           t_fcdata   *fcd,
 156                           const t_inputrec *ir,
 157                           const gmx_mtop_t *mtop,
 158                           const t_commrec  *cr,
 159                           matrix     box,
 160                           gmx_bool       bMolEpot,
 161                           const char *tabfn,
 162                           const char *tabafn,
 163                           const char *tabpfn,
 164                           const char *tabbfn,
 165                           const char *nbpu_opt,
 166                           gmx_bool   bNoSolvOpt,
 167                           real       print_force);
 168 /* The Force rec struct must be created with mk_forcerec
 169  * The gmx_booleans have the following meaning:
 170  * bSetQ:    Copy the charges [ only necessary when they change ]
 171  * bMolEpot: Use the free energy stuff per molecule
 172  * print_force >= 0: print forces for atoms with force >= print_force
 173  */
 174
 175 void forcerec_set_excl_load(t_forcerec *fr,
 176                             const gmx_localtop_t *top,const t_commrec *cr);
 177   /* Set the exclusion load for the local exclusions and possibly threads */
 178
 179 void init_enerdata(int ngener,int n_lambda,gmx_enerdata_t *enerd);
 180 /* Intializes the energy storage struct */
 181
 182 void destroy_enerdata(gmx_enerdata_t *enerd);
 183 /* Free all memory associated with enerd */
 184
 185 void reset_enerdata(t_grpopts *opts,
 186                            t_forcerec *fr,gmx_bool bNS,
 187                            gmx_enerdata_t *enerd,
 188                            gmx_bool bMaster);
 189 /* Resets the energy data, if bNS=TRUE also zeros the long-range part */
 190
 191 void sum_epot(t_grpopts *opts,gmx_enerdata_t *enerd);
 192 /* Locally sum the non-bonded potential energy terms */
 193
 194 void sum_dhdl(gmx_enerdata_t *enerd,real *lambda,t_lambda *fepvals);
 195 /* Sum the free energy contributions */
 196
 197 void update_forcerec(FILE *fplog,t_forcerec *fr,matrix box);
 198 /* Updates parameters in the forcerec that are time dependent */
 199
 200 /* Compute the average C6 and C12 params for LJ corrections */
 201 void set_avcsixtwelve(FILE *fplog,t_forcerec *fr,
 202                              const gmx_mtop_t *mtop);
 203
 204 extern void do_force(FILE *log,t_commrec *cr,
 205                      t_inputrec *inputrec,
 206                      gmx_large_int_t step,t_nrnb *nrnb,gmx_wallcycle_t wcycle,
 207                      gmx_localtop_t *top,
 208                      gmx_mtop_t *mtop,
 209                      gmx_groups_t *groups,
 210                      matrix box,rvec x[],history_t *hist,
 211                      rvec f[],
 212                      tensor vir_force,
 213                      t_mdatoms *mdatoms,
 214                      gmx_enerdata_t *enerd,t_fcdata *fcd,
 215                      real *lambda,t_graph *graph,
 216                      t_forcerec *fr,
 217                      gmx_vsite_t *vsite,rvec mu_tot,
 218                      double t,FILE *field,gmx_edsam_t ed,
 219                      gmx_bool bBornRadii,
 220                      int flags);
 221
 222 /* Communicate coordinates (if parallel).
 223  * Do neighbor searching (if necessary).
 224  * Calculate forces.
 225  * Communicate forces (if parallel).
 226  * Spread forces for vsites (if present).
 227  *
 228  * f is always required.
 229  */
 230
 231 void ns(FILE       *fplog,
 232                t_forcerec *fr,
 233                rvec       x[],
 234                matrix     box,
 235                gmx_groups_t *groups,
 236                t_grpopts  *opts,
 237                gmx_localtop_t *top,
 238                t_mdatoms  *md,
 239                t_commrec  *cr,
 240                t_nrnb     *nrnb,
 241                real       *lambda,
 242                real       *dvdlambda,
 243                gmx_grppairener_t *grppener,
 244                gmx_bool       bFillGrid,
 245                gmx_bool       bDoLongRange,
 246                gmx_bool       bDoForces,
 247                rvec       *f);
 248 /* Call the neighborsearcher */
 249
 250 extern void do_force_lowlevel(FILE         *fplog,
 251                               gmx_large_int_t   step,
 252                               t_forcerec   *fr,
 253                               t_inputrec   *ir,
 254                               t_idef       *idef,
 255                               t_commrec    *cr,
 256                               t_nrnb       *nrnb,
 257                               gmx_wallcycle_t wcycle,
 258                               t_mdatoms    *md,
 259                               t_grpopts    *opts,
 260                               rvec         x[],
 261                               history_t    *hist,
 262                               rvec         f[],
 263                               gmx_enerdata_t *enerd,
 264                               t_fcdata     *fcd,
 265                               gmx_mtop_t     *mtop,
 266                               gmx_localtop_t *top,
 267                               gmx_genborn_t *born,
 268                               t_atomtypes  *atype,
 269                               gmx_bool         bBornRadii,
 270                               matrix       box,
 271                               t_lambda     *fepvals,
 272                               real         *lambda,
 273                               t_graph      *graph,
 274                               t_blocka     *excl,
 275                               rvec         mu_tot[2],
 276                               int          flags,
 277                               float        *cycles_pme);
 278 /* Call all the force routines */
 279
 280 #ifdef __cplusplus
 281 }
 282 #endif
 283
 284 #endif  /* _force_h */