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 #include "gromacs/utility/arrayref.h"
  50
  51 namespace gmx
  52 {
  53 class Constraints;
  54 }
  55
  56 struct gmx_domdec_t;
  57 struct gmx_mtop_t;
  58 struct InteractionList;
  59
  60 /*! \brief Clears the local indices for the constraint communication setup */
  61 void dd_clear_local_constraint_indices(gmx_domdec_t* dd);
  62
  63 /*! \brief Sets up communication and atom indices for all local+connected constraints */
  64 int dd_make_local_constraints(struct gmx_domdec_t*           dd,
  65                               int                            at_start,
  66                               const struct gmx_mtop_t*       mtop,
  67                               const int*                     cginfo,
  68                               gmx::Constraints*              constr,
  69                               int                            nrec,
  70                               gmx::ArrayRef<InteractionList> il_local);
  71
  72 /*! \brief Initializes the data structures for constraint communication */
  73 void init_domdec_constraints(gmx_domdec_t* dd, const gmx_mtop_t* mtop);
  74
  75 #endif