include/shellfc.h

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  38 #include "visibility.h"
  39 #include "typedefs.h"
  40 #include "vsite.h"
  41
  42 #ifdef __cplusplus
  43 extern "C" {
  44 #endif
  45
  46 /* Initialization function, also predicts the initial shell postions.
  47  * If x!=NULL, the shells are predict for the global coordinates x.
  48  */
  49 GMX_LIBMD_EXPORT
  50 gmx_shellfc_t init_shell_flexcon(FILE *fplog,
  51                                  gmx_mtop_t *mtop, int nflexcon,
  52                                  rvec *x);
  53
  54 /* Get the local shell with domain decomposition */
  55 GMX_LIBMD_EXPORT
  56 void make_local_shells(t_commrec *cr, t_mdatoms *md,
  57                        gmx_shellfc_t shfc);
  58
  59 /* Optimize shell positions */
  60 GMX_LIBMD_EXPORT
  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,
  64                         gmx_bool bStopCM,
  65                         gmx_localtop_t *top,
  66                         gmx_mtop_t *mtop,
  67                         gmx_constr_t constr,
  68                         gmx_enerdata_t *enerd, t_fcdata *fcd,
  69                         t_state *state, rvec f[],
  70                         tensor force_vir,
  71                         t_mdatoms *md,
  72                         t_nrnb *nrnb, gmx_wallcycle_t wcycle,
  73                         t_graph *graph,
  74                         gmx_groups_t *groups,
  75                         gmx_shellfc_t shfc,
  76                         t_forcerec *fr,
  77                         gmx_bool bBornRadii,
  78                         double t, rvec mu_tot,
  79                         int natoms, gmx_bool *bConverged,
  80                         gmx_vsite_t *vsite,
  81                         FILE *fp_field);
  82
  83
  84 #ifdef __cplusplus
  85 }
  86 #endif