include/force.h

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  35
  36 #ifndef _force_h
  37 #define _force_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43
  44 #include "typedefs.h"
  45 #include "pbc.h"
  46 #include "network.h"
  47 #include "tgroup.h"
  48 #include "vsite.h"
  49 #include "genborn.h"
  50
  51 static const char *sepdvdlformat="  %-30s V %12.5e  dVdl %12.5e\n";
  52
  53 extern void calc_vir(FILE *fplog,int nxf,rvec x[],rvec f[],tensor vir,
  54                      bool bScrewPBC,matrix box);
  55 /* Calculate virial for nxf atoms, and add it to vir */
  56
  57 extern void f_calc_vir(FILE *fplog,int i0,int i1,rvec x[],rvec f[],tensor vir,
  58                        t_graph *g,rvec shift_vec[]);
  59 /* Calculate virial taking periodicity into account */
  60
  61 extern real RF_excl_correction(FILE *fplog,
  62                                const t_forcerec *fr,t_graph *g,
  63                                const t_mdatoms *mdatoms,const t_blocka *excl,
  64                                rvec x[],rvec f[],rvec *fshift,const t_pbc *pbc,
  65                                real lambda,real *dvdlambda);
  66 /* Calculate the reaction-field energy correction for this node:
  67  * epsfac q_i q_j (k_rf r_ij^2 - c_rf)
  68  * and force correction for all excluded pairs, including self pairs.
  69  */
  70
  71 extern void calc_rffac(FILE *fplog,int eel,real eps_r,real eps_rf,
  72                        real Rc,real Temp,
  73                        real zsq,matrix box,
  74                        real *kappa,real *krf,real *crf);
  75 /* Determine the reaction-field constants */
  76
  77 extern void init_generalized_rf(FILE *fplog,
  78                                 const gmx_mtop_t *mtop,const t_inputrec *ir,
  79                                 t_forcerec *fr);
  80 /* Initialize the generalized reaction field parameters */
  81
  82
  83 /* In wall.c */
  84 extern void make_wall_tables(FILE *fplog,const output_env_t oenv,
  85                              const t_inputrec *ir,const char *tabfn,
  86                              const gmx_groups_t *groups,
  87                              t_forcerec *fr);
  88
  89 extern real do_walls(t_inputrec *ir,t_forcerec *fr,matrix box,t_mdatoms *md,
  90                      rvec x[],rvec f[],real lambda,real Vlj[],t_nrnb *nrnb);
  91
  92
  93
  94 extern t_forcerec *mk_forcerec(void);
  95
  96 #define GMX_MAKETABLES_FORCEUSER  (1<<0)
  97 #define GMX_MAKETABLES_14ONLY     (1<<1)
  98
  99 extern t_forcetable make_tables(FILE *fp,const output_env_t oenv,
 100                                 const t_forcerec *fr, 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 extern 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 extern 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 extern void pr_forcerec(FILE *fplog,t_forcerec *fr,t_commrec *cr);
 118
 119 extern void
 120 forcerec_set_ranges(t_forcerec *fr,
 121                     int ncg_home,int ncg_force,
 122                     int natoms_force,int natoms_f_novirsum);
 123 /* Set the number of cg's and atoms for the force calculation */
 124
 125 extern void init_forcerec(FILE       *fplog,
 126                           const output_env_t oenv,
 127                           t_forcerec *fr,
 128                           t_fcdata   *fcd,
 129                           const t_inputrec *ir,
 130                           const gmx_mtop_t *mtop,
 131                           const t_commrec  *cr,
 132                           matrix     box,
 133                           bool       bMolEpot,
 134                           const char *tabfn,
 135                           const char *tabpfn,
 136                           const char *tabbfn,
 137                           bool       bNoSolvOpt,
 138                           real       print_force);
 139 /* The Force rec struct must be created with mk_forcerec
 140  * The booleans have the following meaning:
 141  * bSetQ:    Copy the charges [ only necessary when they change ]
 142  * bMolEpot: Use the free energy stuff per molecule
 143  * print_force >= 0: print forces for atoms with force >= print_force
 144  */
 145
 146 extern void init_enerdata(int ngener,int n_flambda,gmx_enerdata_t *enerd);
 147 /* Intializes the energy storage struct */
 148
 149 extern void destroy_enerdata(gmx_enerdata_t *enerd);
 150 /* Free all memory associated with enerd */
 151
 152 extern void reset_enerdata(t_grpopts *opts,
 153                            t_forcerec *fr,bool bNS,
 154                            gmx_enerdata_t *enerd,
 155                            bool bMaster);
 156 /* Resets the energy data, if bNS=TRUE also zeros the long-range part */
 157
 158 extern void sum_epot(t_grpopts *opts,gmx_enerdata_t *enerd);
 159 /* Locally sum the non-bonded potential energy terms */
 160
 161 extern void sum_dhdl(gmx_enerdata_t *enerd,double lambda,t_inputrec *ir);
 162 /* Sum the free energy contributions */
 163
 164 extern void update_forcerec(FILE *fplog,t_forcerec *fr,matrix box);
 165 /* Updates parameters in the forcerec that are time dependent */
 166
 167 /* Compute the average C6 and C12 params for LJ corrections */
 168 extern void set_avcsixtwelve(FILE *fplog,t_forcerec *fr,
 169                              const gmx_mtop_t *mtop);
 170
 171 /* The state has changed */
 172 #define GMX_FORCE_STATECHANGED (1<<0)
 173 /* The box might have changed */
 174 #define GMX_FORCE_DYNAMICBOX   (1<<1)
 175 /* Do neighbor searching */
 176 #define GMX_FORCE_NS           (1<<2)
 177 /* Calculate bonded energies/forces */
 178 #define GMX_FORCE_DOLR         (1<<3)
 179 /* Calculate long-range energies/forces */
 180 #define GMX_FORCE_BONDED       (1<<4)
 181 /* Store long-range forces in a separate array */
 182 #define GMX_FORCE_SEPLRF       (1<<5)
 183 /* Calculate non-bonded energies/forces */
 184 #define GMX_FORCE_NONBONDED    (1<<6)
 185 /* Calculate forces (not only energies) */
 186 #define GMX_FORCE_FORCES       (1<<7)
 187 /* Calculate the virial */
 188 #define GMX_FORCE_VIRIAL       (1<<8)
 189 /* Calculate dHdl */
 190 #define GMX_FORCE_DHDL         (1<<9)
 191 /* Normally one want all energy terms and forces */
 192 #define GMX_FORCE_ALLFORCES    (GMX_FORCE_BONDED | GMX_FORCE_NONBONDED | GMX_FORCE_FORCES)
 193
 194 extern void do_force(FILE *log,t_commrec *cr,
 195                      t_inputrec *inputrec,
 196                      gmx_large_int_t step,t_nrnb *nrnb,gmx_wallcycle_t wcycle,
 197                      gmx_localtop_t *top,
 198                      gmx_mtop_t *mtop,
 199                      gmx_groups_t *groups,
 200                      matrix box,rvec x[],history_t *hist,
 201                      rvec f[],
 202                      tensor vir_force,
 203                      t_mdatoms *mdatoms,
 204                      gmx_enerdata_t *enerd,t_fcdata *fcd,
 205                      real lambda,t_graph *graph,
 206                      t_forcerec *fr,gmx_vsite_t *vsite,rvec mu_tot,
 207                      double t,FILE *field,gmx_edsam_t ed,
 208                      bool bBornRadii,
 209                      int flags);
 210 /* Communicate coordinates (if parallel).
 211  * Do neighbor searching (if necessary).
 212  * Calculate forces.
 213  * Communicate forces (if parallel).
 214  * Spread forces for vsites (if present).
 215  *
 216  * f is always required.
 217  */
 218
 219 extern void ns(FILE       *fplog,
 220                t_forcerec *fr,
 221                rvec       x[],
 222                matrix     box,
 223                gmx_groups_t *groups,
 224                t_grpopts  *opts,
 225                gmx_localtop_t *top,
 226                t_mdatoms  *md,
 227                t_commrec  *cr,
 228                t_nrnb     *nrnb,
 229                real       lambda,
 230                real       *dvdlambda,
 231                gmx_grppairener_t *grppener,
 232                bool       bFillGrid,
 233                bool       bDoLongRange,
 234                bool       bDoForces,
 235                rvec       *f);
 236 /* Call the neighborsearcher */
 237
 238 extern void do_force_lowlevel(FILE         *fplog,
 239                               gmx_large_int_t   step,
 240                               t_forcerec   *fr,
 241                               t_inputrec   *ir,
 242                               t_idef       *idef,
 243                               t_commrec    *cr,
 244                               t_nrnb       *nrnb,
 245                               gmx_wallcycle_t wcycle,
 246                               t_mdatoms    *md,
 247                               t_grpopts    *opts,
 248                               rvec         x[],
 249                               history_t    *hist,
 250                               rvec         f[],
 251                               gmx_enerdata_t *enerd,
 252                               t_fcdata     *fcd,
 253                               gmx_mtop_t     *mtop,
 254                               gmx_localtop_t *top,
 255                               gmx_genborn_t *born,
 256                               t_atomtypes  *atype,
 257                               bool         bBornRadii,
 258                               matrix       box,
 259                               real         lambda,
 260                               t_graph      *graph,
 261                               t_blocka     *excl,
 262                               rvec         mu_tot[2],
 263                               int          flags,
 264                               float        *cycles_pme);
 265 /* Call all the force routines */
 266
 267
 268 #endif  /* _force_h */