src/gromacs/domdec/domdec_constraints.h

   1 /*
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  37 /*! \internal \file
  38  *
  39  * \brief This file declares functions for domdec to use
  40  * while managing inter-atomic constraints.
  41  *
  42  * \author Berk Hess <hess@kth.se>
  43  * \ingroup module_domdec
  44  */
  45
  46 #ifndef GMX_DOMDEC_DOMDEC_CONSTRAINTS_H
  47 #define GMX_DOMDEC_DOMDEC_CONSTRAINTS_H
  48
  49 namespace gmx
  50 {
  51 class Constraints;
  52 }
  53
  54 struct gmx_domdec_t;
  55 struct gmx_mtop_t;
  56 struct t_ilist;
  57
  58 /*! \brief Clears the local indices for the constraint communication setup */
  59 void dd_clear_local_constraint_indices(gmx_domdec_t* dd);
  60
  61 /*! \brief Sets up communication and atom indices for all local+connected constraints */
  62 int dd_make_local_constraints(struct gmx_domdec_t*     dd,
  63                               int                      at_start,
  64                               const struct gmx_mtop_t* mtop,
  65                               const int*               cginfo,
  66                               gmx::Constraints*        constr,
  67                               int                      nrec,
  68                               struct t_ilist*          il_local);
  69
  70 /*! \brief Initializes the data structures for constraint communication */
  71 void init_domdec_constraints(gmx_domdec_t* dd, const gmx_mtop_t* mtop);
  72
  73 #endif