src/gromacs/domdec/dump.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 for DD to write PDB files
  38  * e.g. when reporting problems.
  39  *
  40  * \author Berk Hess <hess@kth.se>
  41  * \ingroup module_domdec
  42  */
  43
  44 #ifndef GMX_DOMDEC_DUMP_H
  45 #define GMX_DOMDEC_DUMP_H
  46
  47 #include <cstdint>
  48
  49 #include "gromacs/math/vectypes.h"
  50
  51 struct gmx_ddbox_t;
  52 struct gmx_domdec_t;
  53 struct gmx_mtop_t;
  54 struct t_commrec;
  55
  56 //! Write the DD grid to a PDB file
  57 void write_dd_grid_pdb(const char *fn, int64_t step,
  58                        gmx_domdec_t *dd, matrix box, gmx_ddbox_t *ddbox);
  59
  60 /*! \brief Dump a pdb file with the current DD home + communicated atoms.
  61  *
  62  * When natoms=-1, dump all known atoms.
  63  */
  64 void write_dd_pdb(const char *fn, int64_t step, const char *title,
  65                   const gmx_mtop_t *mtop,
  66                   const t_commrec *cr,
  67                   int natoms, const rvec x[], const matrix box);
  68
  69 #endif