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38 #include "visibility.h"
46 /* Initialization function, also predicts the initial shell postions.
47 * If x!=NULL, the shells are predict for the global coordinates x.
50 gmx_shellfc_t
init_shell_flexcon(FILE *log
,
51 gmx_mtop_t
*mtop
, int nflexcon
,
54 /* Get the local shell with domain decomposition */
56 void make_local_shells(t_commrec
*cr
, t_mdatoms
*md
,
59 /* Optimize shell positions */
61 int relax_shell_flexcon(FILE *log
, t_commrec
*cr
, gmx_bool bVerbose
,
62 gmx_large_int_t mdstep
, t_inputrec
*inputrec
,
63 gmx_bool bDoNS
, int force_flags
,
68 gmx_enerdata_t
*enerd
, t_fcdata
*fcd
,
69 t_state
*state
, rvec f
[],
72 t_nrnb
*nrnb
, gmx_wallcycle_t wcycle
,
78 double t
, rvec mu_tot
,
79 int natoms
, gmx_bool
*bConverged
,