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/domdec/dlbtiming.h"
  43 #include "gromacs/math/paddedvector.h"
  44 #include "gromacs/mdlib/vsite.h"
  45 #include "gromacs/timing/wallcycle.h"
  46
  47 struct gmx_enerdata_t;
  48 struct gmx_groups_t;
  49 struct gmx_multisim_t;
  50 struct gmx_shellfc_t;
  51 struct gmx_mtop_t;
  52 struct t_forcerec;
  53 struct t_fcdata;
  54 struct t_graph;
  55 struct t_inputrec;
  56 class t_state;
  57
  58 namespace gmx
  59 {
  60 class Constraints;
  61 }
  62
  63 /* Initialization function, also predicts the initial shell postions.
  64  */
  65 gmx_shellfc_t *init_shell_flexcon(FILE *fplog,
  66                                   const gmx_mtop_t *mtop, int nflexcon,
  67                                   int nstcalcenergy,
  68                                   bool usingDomainDecomposition);
  69
  70 /* Get the local shell with domain decomposition */
  71 void make_local_shells(const t_commrec *cr,
  72                        const t_mdatoms *md,
  73                        gmx_shellfc_t   *shfc);
  74
  75 /* Optimize shell positions */
  76 void relax_shell_flexcon(FILE                                     *log,
  77                          const t_commrec                          *cr,
  78                          const gmx_multisim_t                     *ms,
  79                          gmx_bool                                  bVerbose,
  80                          gmx_int64_t                               mdstep,
  81                          const t_inputrec                         *inputrec,
  82                          gmx_bool                                  bDoNS,
  83                          int                                       force_flags,
  84                          gmx_localtop_t                           *top,
  85                          gmx::Constraints                         *constr,
  86                          gmx_enerdata_t                           *enerd,
  87                          t_fcdata                                 *fcd,
  88                          t_state                                  *state,
  89                          gmx::PaddedArrayRef<gmx::RVec>            f,
  90                          tensor                                    force_vir,
  91                          const t_mdatoms                          *md,
  92                          t_nrnb                                   *nrnb,
  93                          gmx_wallcycle_t                           wcycle,
  94                          t_graph                                  *graph,
  95                          const gmx_groups_t                       *groups,
  96                          gmx_shellfc_t                            *shfc,
  97                          t_forcerec                               *fr,
  98                          double                                    t,
  99                          rvec                                      mu_tot,
 100                          const gmx_vsite_t                        *vsite,
 101                          DdOpenBalanceRegionBeforeForceComputation ddOpenBalanceRegion,
 102                          DdCloseBalanceRegionAfterForceComputation ddCloseBalanceRegion);
 103
 104 /* Print some final output */
 105 void done_shellfc(FILE *fplog, gmx_shellfc_t *shellfc, gmx_int64_t numSteps);
 106
 107 #endif