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45 #include "../fileio/enxio.h"
46 #include "../fileio/mdoutf.h"
47 #include "../timing/walltime_accounting.h"
53 typedef struct gmx_global_stat *gmx_global_stat_t;
55 void do_pbc_first(FILE *log, matrix box, t_forcerec *fr,
56 t_graph *graph, rvec x[]);
58 void do_pbc_first_mtop(FILE *fplog, int ePBC, matrix box,
59 gmx_mtop_t *mtop, rvec x[]);
61 void do_pbc_mtop(FILE *fplog, int ePBC, matrix box,
62 gmx_mtop_t *mtop, rvec x[]);
66 /* ROUTINES from stat.c */
67 gmx_global_stat_t global_stat_init(t_inputrec *ir);
69 void global_stat_destroy(gmx_global_stat_t gs);
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,
75 gmx_ekindata_t *ekind,
76 gmx_constr_t constr, t_vcm *vcm,
78 gmx_mtop_t *top_global, t_state *state_local,
79 gmx_bool bSumEkinhOld, int flags);
80 /* Communicate statistics over cr->mpi_comm_mysim */
82 int do_per_step(gmx_int64_t step, gmx_int64_t nstep);
83 /* Return TRUE if io should be done */
85 /* ROUTINES from sim_util.c */
87 void print_time(FILE *out, gmx_walltime_accounting_t walltime_accounting,
88 gmx_int64_t step, t_inputrec *ir, t_commrec *cr);
90 void print_date_and_time(FILE *log, int pid, const char *title,
91 const gmx_walltime_accounting_t walltime_accounting);
93 void finish_run(FILE *log, t_commrec *cr,
95 t_nrnb nrnb[], gmx_wallcycle_t wcycle,
96 gmx_walltime_accounting_t walltime_accounting,
97 wallclock_gpu_t *gputimes,
100 void calc_enervirdiff(FILE *fplog, int eDispCorr, t_forcerec *fr);
102 void calc_dispcorr(FILE *fplog, t_inputrec *ir, t_forcerec *fr,
103 gmx_int64_t step, int natoms,
104 matrix box, real lambda, tensor pres, tensor virial,
105 real *prescorr, real *enercorr, real *dvdlcorr);
107 void initialize_lambdas(FILE *fplog, t_inputrec *ir, int *fep_state, real *lambda, double *lam0);
109 void do_constrain_first(FILE *log, gmx_constr_t constr,
110 t_inputrec *inputrec, t_mdatoms *md,
111 t_state *state, t_commrec *cr, t_nrnb *nrnb,
112 t_forcerec *fr, gmx_localtop_t *top);
114 void init_md(FILE *fplog,
115 t_commrec *cr, t_inputrec *ir, const output_env_t oenv,
116 double *t, double *t0,
117 real *lambda, int *fep_state, double *lam0,
118 t_nrnb *nrnb, gmx_mtop_t *mtop,
120 int nfile, const t_filenm fnm[],
121 gmx_mdoutf_t *outf, t_mdebin **mdebin,
122 tensor force_vir, tensor shake_vir,
124 gmx_bool *bSimAnn, t_vcm **vcm, unsigned long Flags);
125 /* Routine in sim_util.c */
131 #endif /* _sim_util_h */