src/gromacs/mdlib/shellfc.h

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  37 #ifndef GMX_MDLIB_SHELLFC_H
  38 #define GMX_MDLIB_SHELLFC_H
  39
  40 #include <cstdio>
  41
  42 #include "gromacs/math/paddedvector.h"
  43 #include "gromacs/mdlib/vsite.h"
  44 #include "gromacs/timing/wallcycle.h"
  45
  46 struct gmx_constr;
  47 struct gmx_enerdata_t;
  48 struct gmx_groups_t;
  49 struct gmx_shellfc_t;
  50 struct gmx_mtop_t;
  51 struct t_forcerec;
  52 struct t_fcdata;
  53 struct t_graph;
  54 struct t_inputrec;
  55 class t_state;
  56
  57 /* Initialization function, also predicts the initial shell postions.
  58  */
  59 gmx_shellfc_t *init_shell_flexcon(FILE *fplog,
  60                                   gmx_mtop_t *mtop, int nflexcon,
  61                                   int nstcalcenergy,
  62                                   bool usingDomainDecomposition);
  63
  64 /* Get the local shell with domain decomposition */
  65 void make_local_shells(t_commrec *cr, t_mdatoms *md,
  66                        gmx_shellfc_t *shfc);
  67
  68 /* Optimize shell positions */
  69 void relax_shell_flexcon(FILE *log, t_commrec *cr, gmx_bool bVerbose,
  70                          gmx_int64_t mdstep, t_inputrec *inputrec,
  71                          gmx_bool bDoNS, int force_flags,
  72                          gmx_localtop_t *top,
  73                          gmx_constr *constr,
  74                          gmx_enerdata_t *enerd, t_fcdata *fcd,
  75                          t_state *state, PaddedRVecVector *f,
  76                          tensor force_vir,
  77                          t_mdatoms *md,
  78                          t_nrnb *nrnb, gmx_wallcycle_t wcycle,
  79                          t_graph *graph,
  80                          gmx_groups_t *groups,
  81                          gmx_shellfc_t *shfc,
  82                          t_forcerec *fr,
  83                          gmx_bool bBornRadii,
  84                          double t, rvec mu_tot,
  85                          gmx_vsite_t *vsite);
  86
  87 /* Print some final output */
  88 void done_shellfc(FILE *fplog, gmx_shellfc_t *shellfc, gmx_int64_t numSteps);
  89
  90 #endif