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32 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
42 /* Initialization function, also predicts the initial shell postions.
43 * If x!=NULL, the shells are predict for the global coordinates x.
45 gmx_shellfc_t init_shell_flexcon(FILE *log,
46 gmx_mtop_t *mtop, int nflexcon,
49 /* Get the local shell with domain decomposition */
50 void make_local_shells(t_commrec *cr, t_mdatoms *md,
53 /* Optimize shell positions */
54 int relax_shell_flexcon(FILE *log, t_commrec *cr, gmx_bool bVerbose,
55 gmx_large_int_t mdstep, t_inputrec *inputrec,
56 gmx_bool bDoNS, int force_flags,
61 gmx_enerdata_t *enerd, t_fcdata *fcd,
62 t_state *state, rvec f[],
65 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
71 double t, rvec mu_tot,
72 int natoms, gmx_bool *bConverged,