src/gromacs/domdec/builder.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2019,2020, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
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  35 /*! \libinternal \file
  36  *
  37  * \brief This file declares a builder class for the manager
  38  * of domain decomposition
  39  *
  40  * \author Berk Hess <hess@kth.se>
  41  * \author Mark Abraham <mark.j.abraham@gmail.com>
  42  * \inlibraryapi
  43  * \ingroup module_domdec
  44  */
  45
  46 #ifndef GMX_DOMDEC_BUILDER_H
  47 #define GMX_DOMDEC_BUILDER_H
  48
  49 #include "gromacs/math/vectypes.h"
  50 #include "gromacs/utility/basedefinitions.h"
  51 #include "gromacs/utility/classhelpers.h"
  52
  53 struct gmx_domdec_t;
  54 struct gmx_mtop_t;
  55 struct t_commrec;
  56 struct t_inputrec;
  57
  58 namespace gmx
  59 {
  60 class MDLogger;
  61 class LocalAtomSetManager;
  62 struct DomdecOptions;
  63 struct MdrunOptions;
  64
  65 template<typename T>
  66 class ArrayRef;
  67
  68 /*! \libinternal
  69  * \brief Builds a domain decomposition management object
  70  *
  71  * This multi-phase construction needs first a decision about the
  72  * duty(s) of each rank, and then perhaps to be advised of GPU streams
  73  * for transfer operations. */
  74 class DomainDecompositionBuilder
  75 {
  76 public:
  77     //! Constructor
  78     DomainDecompositionBuilder(const MDLogger&      mdlog,
  79                                t_commrec*           cr,
  80                                const DomdecOptions& options,
  81                                const MdrunOptions&  mdrunOptions,
  82                                const gmx_mtop_t&    mtop,
  83                                const t_inputrec&    ir,
  84                                const matrix         box,
  85                                ArrayRef<const RVec> xGlobal);
  86     //! Destructor
  87     ~DomainDecompositionBuilder();
  88     //! Build the resulting DD manager
  89     gmx_domdec_t* build(LocalAtomSetManager* atomSets);
  90
  91 private:
  92     class Impl;
  93     //! Pimpl to hide implementation details
  94     PrivateImplPointer<Impl> impl_;
  95 };
  96
  97 } // namespace gmx
  98
  99 #endif