src/gromacs/domdec/box.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2018, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35 /*! \internal \file
  36  *
  37  * \brief This file declares functions used by the domdec module
  38  * for (bounding) box and pbc information generation.
  39  *
  40  * \author Berk Hess <hess@kth.se>
  41  * \ingroup module_domdec
  42  */
  43
  44 #ifndef GMX_DOMDEC_BOX_H
  45 #define GMX_DOMDEC_BOX_H
  46
  47 #include <vector>
  48
  49 #include "gromacs/math/vectypes.h"
  50 #include "gromacs/utility/arrayref.h"
  51
  52 struct gmx_ddbox_t;
  53 struct gmx_domdec_t;
  54 struct t_commrec;
  55 struct t_inputrec;
  56
  57 /*! \brief Set the box and PBC data in \p ddbox */
  58 void set_ddbox(const gmx_domdec_t             &dd,
  59                bool                            masterRankHasTheSystemState,
  60                const matrix                    box,
  61                bool                            calculateUnboundedSize,
  62                gmx::ArrayRef<const gmx::RVec>  x,
  63                gmx_ddbox_t                    *ddbox);
  64
  65 /*! \brief Set the box and PBC data in \p ddbox */
  66 void set_ddbox_cr(const t_commrec                &cr,
  67                   const ivec                     *dd_nc,
  68                   const t_inputrec               &ir,
  69                   const matrix                    box,
  70                   gmx::ArrayRef<const gmx::RVec>  x,
  71                   gmx_ddbox_t                    *ddbox);
  72
  73 //! Returns whether the DD box can change size.
  74 bool dynamic_dd_box(const gmx_domdec_t &dd);
  75
  76 #endif