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38 #include "../timing/wallcycle.h"
49 /* Initialization function, also predicts the initial shell postions.
50 * If x!=NULL, the shells are predict for the global coordinates x.
52 gmx_shellfc_t init_shell_flexcon(FILE *fplog,
53 gmx_bool bCutoffSchemeIsVerlet,
54 gmx_mtop_t *mtop, int nflexcon,
57 /* Get the local shell with domain decomposition */
58 void make_local_shells(t_commrec *cr, t_mdatoms *md,
61 /* Optimize shell positions */
62 int relax_shell_flexcon(FILE *log, t_commrec *cr, gmx_bool bVerbose,
63 gmx_int64_t mdstep, t_inputrec *inputrec,
64 gmx_bool bDoNS, int force_flags,
67 gmx_enerdata_t *enerd, t_fcdata *fcd,
68 t_state *state, rvec f[],
71 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
72 struct t_graph *graph,
77 double t, rvec mu_tot,