src/gromacs/domdec/domdec_vsite.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   4  * Copyright (c) 2005,2006,2007,2008,2009 by the GROMACS development team.
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   7  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  37 /*! \internal \file
  38  *
  39  * \brief This file declares functions for domdec to use
  40  * while managing virtual sites.
  41  *
  42  * \author Berk Hess <hess@kth.se>
  43  * \ingroup module_domdec
  44  */
  45
  46 #ifndef GMX_DOMDEC_DOMDEC_VSITE_H
  47 #define GMX_DOMDEC_DOMDEC_VSITE_H
  48
  49 struct t_ilist;
  50 struct gmx_domdec_t;
  51
  52 /*! \brief Clears the local indices for the virtual site communication setup */
  53 void dd_clear_local_vsite_indices(struct gmx_domdec_t* dd);
  54
  55 /*! \brief Sets up communication and atom indices for all local vsites */
  56 int dd_make_local_vsites(struct gmx_domdec_t* dd, int at_start, struct t_ilist* lil);
  57
  58 /*! \brief Initializes the data structures for virtual site communication */
  59 void init_domdec_vsites(struct gmx_domdec_t* dd, int n_intercg_vsite);
  60
  61 #endif