src/gromacs/domdec/domdec_constraints.h

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  35 /*! \internal \file
  36  *
  37  * \brief This file declares functions for domdec to use
  38  * while managing inter-atomic constraints.
  39  *
  40  * \author Berk Hess <hess@kth.se>
  41  * \ingroup module_domdec
  42  */
  43
  44 #ifndef GMX_DOMDEC_DOMDEC_CONSTRAINTS_H
  45 #define GMX_DOMDEC_DOMDEC_CONSTRAINTS_H
  46
  47 namespace gmx
  48 {
  49 class Constraints;
  50 }
  51
  52 struct gmx_domdec_t;
  53 struct gmx_mtop_t;
  54 struct t_ilist;
  55
  56 /*! \brief Clears the local indices for the constraint communication setup */
  57 void dd_clear_local_constraint_indices(gmx_domdec_t *dd);
  58
  59 /*! \brief Sets up communication and atom indices for all local+connected constraints */
  60 int dd_make_local_constraints(struct gmx_domdec_t *dd, int at_start,
  61                               const struct gmx_mtop_t *mtop,
  62                               const int *cginfo,
  63                               gmx::Constraints *constr, int nrec,
  64                               struct t_ilist *il_local);
  65
  66 /*! \brief Initializes the data structures for constraint communication */
  67 void init_domdec_constraints(gmx_domdec_t     *dd,
  68                              const gmx_mtop_t *mtop);
  69
  70 #endif