src/gromacs/legacyheaders/sim_util.h

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  37
  38 #ifndef _sim_util_h
  39 #define _sim_util_h
  40
  41 #include "typedefs.h"
  42 #include "mdebin.h"
  43 #include "update.h"
  44 #include "vcm.h"
  45 #include "../fileio/enxio.h"
  46 #include "../fileio/mdoutf.h"
  47 #include "../timing/walltime_accounting.h"
  48
  49 #ifdef __cplusplus
  50 extern "C" {
  51 #endif
  52
  53 typedef struct gmx_global_stat *gmx_global_stat_t;
  54
  55 void do_pbc_first(FILE *log, matrix box, t_forcerec *fr,
  56                   t_graph *graph, rvec x[]);
  57
  58 void do_pbc_first_mtop(FILE *fplog, int ePBC, matrix box,
  59                        gmx_mtop_t *mtop, rvec x[]);
  60
  61 void do_pbc_mtop(FILE *fplog, int ePBC, matrix box,
  62                  gmx_mtop_t *mtop, rvec x[]);
  63
  64
  65
  66 /* ROUTINES from stat.c */
  67 gmx_global_stat_t global_stat_init(t_inputrec *ir);
  68
  69 void global_stat_destroy(gmx_global_stat_t gs);
  70
  71 void global_stat(FILE *log, gmx_global_stat_t gs,
  72                  t_commrec *cr, gmx_enerdata_t *enerd,
  73                  tensor fvir, tensor svir, rvec mu_tot,
  74                  t_inputrec *inputrec,
  75                  gmx_ekindata_t *ekind,
  76                  gmx_constr_t constr, t_vcm *vcm,
  77                  int nsig, real *sig,
  78                  gmx_mtop_t *top_global, t_state *state_local,
  79                  gmx_bool bSumEkinhOld, int flags);
  80 /* Communicate statistics over cr->mpi_comm_mysim */
  81
  82 int do_per_step(gmx_int64_t step, gmx_int64_t nstep);
  83 /* Return TRUE if io should be done */
  84
  85 /* ROUTINES from sim_util.c */
  86
  87 void print_time(FILE *out, gmx_walltime_accounting_t walltime_accounting,
  88                 gmx_int64_t step, t_inputrec *ir, t_commrec *cr);
  89
  90 /*! \brief Print date, time, MPI rank and a description of this point
  91  * in time.
  92  *
  93  * \param[in] log       logfile, or NULL to suppress output
  94  * \param[in] rank      MPI rank to include in the output
  95  * \param[in] title     Description to include in the output
  96  * \param[in] the_time  Seconds since the epoch, e.g. as reported by gmx_gettime
  97  */
  98 void print_date_and_time(FILE *log, int rank, const char *title,
  99                          double the_time);
 100
 101 void print_start(FILE *fplog, t_commrec *cr,
 102                  gmx_walltime_accounting_t walltime_accounting,
 103                  const char *name);
 104
 105 void finish_run(FILE *log, t_commrec *cr,
 106                 t_inputrec *inputrec,
 107                 t_nrnb nrnb[], gmx_wallcycle_t wcycle,
 108                 gmx_walltime_accounting_t walltime_accounting,
 109                 wallclock_gpu_t *gputimes,
 110                 gmx_bool bWriteStat);
 111
 112 void calc_enervirdiff(FILE *fplog, int eDispCorr, t_forcerec *fr);
 113
 114 void calc_dispcorr(FILE *fplog, t_inputrec *ir, t_forcerec *fr,
 115                    gmx_int64_t step, int natoms,
 116                    matrix box, real lambda, tensor pres, tensor virial,
 117                    real *prescorr, real *enercorr, real *dvdlcorr);
 118
 119 void initialize_lambdas(FILE *fplog, t_inputrec *ir, int *fep_state, real *lambda, double *lam0);
 120
 121 void do_constrain_first(FILE *log, gmx_constr_t constr,
 122                         t_inputrec *inputrec, t_mdatoms *md,
 123                         t_state *state, t_commrec *cr, t_nrnb *nrnb,
 124                         t_forcerec *fr, gmx_localtop_t *top);
 125
 126 void init_md(FILE *fplog,
 127              t_commrec *cr, t_inputrec *ir, const output_env_t oenv,
 128              double *t, double *t0,
 129              real *lambda, int *fep_state, double *lam0,
 130              t_nrnb *nrnb, gmx_mtop_t *mtop,
 131              gmx_update_t *upd,
 132              int nfile, const t_filenm fnm[],
 133              gmx_mdoutf_t *outf, t_mdebin **mdebin,
 134              tensor force_vir, tensor shake_vir,
 135              rvec mu_tot,
 136              gmx_bool *bSimAnn, t_vcm **vcm, unsigned long Flags,
 137              gmx_wallcycle_t wcycle);
 138 /* Routine in sim_util.c */
 139
 140 #ifdef __cplusplus
 141 }
 142 #endif
 143
 144 #endif  /* _sim_util_h */