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43 #include "../fileio/enxio.h"
44 #include "../fileio/mdoutf.h"
45 #include "../timing/walltime_accounting.h"
51 typedef struct gmx_global_stat *gmx_global_stat_t;
53 void do_pbc_first(FILE *log, matrix box, t_forcerec *fr,
54 t_graph *graph, rvec x[]);
56 void do_pbc_first_mtop(FILE *fplog, int ePBC, matrix box,
57 gmx_mtop_t *mtop, rvec x[]);
59 void do_pbc_mtop(FILE *fplog, int ePBC, matrix box,
60 gmx_mtop_t *mtop, rvec x[]);
64 /* ROUTINES from stat.c */
65 gmx_global_stat_t global_stat_init(t_inputrec *ir);
67 void global_stat_destroy(gmx_global_stat_t gs);
69 void global_stat(FILE *log, gmx_global_stat_t gs,
70 t_commrec *cr, gmx_enerdata_t *enerd,
71 tensor fvir, tensor svir, rvec mu_tot,
73 gmx_ekindata_t *ekind,
74 gmx_constr_t constr, t_vcm *vcm,
76 gmx_mtop_t *top_global, t_state *state_local,
77 gmx_bool bSumEkinhOld, int flags);
78 /* Communicate statistics over cr->mpi_comm_mysim */
80 int do_per_step(gmx_int64_t step, gmx_int64_t nstep);
81 /* Return TRUE if io should be done */
83 /* ROUTINES from sim_util.c */
85 void print_time(FILE *out, gmx_walltime_accounting_t walltime_accounting,
86 gmx_int64_t step, t_inputrec *ir, t_commrec *cr);
88 void print_date_and_time(FILE *log, int pid, const char *title,
89 const gmx_walltime_accounting_t walltime_accounting);
91 void finish_run(FILE *log, t_commrec *cr,
93 t_nrnb nrnb[], gmx_wallcycle_t wcycle,
94 gmx_walltime_accounting_t walltime_accounting,
95 wallclock_gpu_t *gputimes,
98 void calc_enervirdiff(FILE *fplog, int eDispCorr, t_forcerec *fr);
100 void calc_dispcorr(FILE *fplog, t_inputrec *ir, t_forcerec *fr,
101 gmx_int64_t step, int natoms,
102 matrix box, real lambda, tensor pres, tensor virial,
103 real *prescorr, real *enercorr, real *dvdlcorr);
105 void initialize_lambdas(FILE *fplog, t_inputrec *ir, int *fep_state, real *lambda, double *lam0);
107 void do_constrain_first(FILE *log, gmx_constr_t constr,
108 t_inputrec *inputrec, t_mdatoms *md,
109 t_state *state, t_commrec *cr, t_nrnb *nrnb,
110 t_forcerec *fr, gmx_localtop_t *top);
112 void init_md(FILE *fplog,
113 t_commrec *cr, t_inputrec *ir, const output_env_t oenv,
114 double *t, double *t0,
115 real *lambda, int *fep_state, double *lam0,
116 t_nrnb *nrnb, gmx_mtop_t *mtop,
118 int nfile, const t_filenm fnm[],
119 gmx_mdoutf_t **outf, t_mdebin **mdebin,
120 tensor force_vir, tensor shake_vir,
122 gmx_bool *bSimAnn, t_vcm **vcm, unsigned long Flags);
123 /* Routine in sim_util.c */
129 #endif /* _sim_util_h */