src/gromacs/domdec/localatomsetmanager.h

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  35 /*! \libinternal \file
  36  * \brief
  37  * Declares gmx::LocalAtomSetManager
  38  *
  39  * \author Christian Blau <cblau@gwdg.de>
  40  * \inlibraryapi
  41  * \ingroup module_domdec
  42  */
  43
  44 #ifndef GMX_DOMDEC_LOCALATOMSETMANAGER_H
  45 #define GMX_DOMDEC_LOCALATOMSETMANAGER_H
  46
  47 #include <memory>
  48
  49 #include "gromacs/utility/basedefinitions.h"
  50 #include "gromacs/utility/classhelpers.h"
  51
  52 class gmx_ga2la_t;
  53
  54 namespace gmx
  55 {
  56 template<typename>
  57 class ArrayRef;
  58 class LocalAtomSet;
  59
  60 /*! \libinternal \brief
  61  * Hands out handles to local atom set indices and triggers index recalculation
  62  * for all sets upon domain decomposition if run in parallel.
  63  *
  64  * \inlibraryapi
  65  * \ingroup module_domdec
  66  */
  67 class LocalAtomSetManager
  68 {
  69 public:
  70     LocalAtomSetManager();
  71     ~LocalAtomSetManager();
  72 #ifndef DOXYGEN
  73     /*! \brief Add a new atom set to be managed and give back a handle.
  74      *
  75      * \todo remove this routine once all indices are represented as
  76      *       gmx::index instead of int.
  77      *
  78      * \note Not created if the internal int type does match index
  79      *
  80      * \tparam T template parameter to use SFINAE for conditional function
  81      *           activation
  82      * \tparam U template parameter for conditional function activation
  83      *
  84      * \param[in] globalAtomIndex Indices of the atoms to be managed
  85      * \returns Handle to LocalAtomSet.
  86      */
  87     template<typename T = void, typename U = std::enable_if_t<!std::is_same_v<int, index>, T>>
  88     LocalAtomSet add(ArrayRef<const int> globalAtomIndex);
  89 #endif
  90     /*! \brief Add a new atom set to be managed and give back a handle.
  91      *
  92      * \param[in] globalAtomIndex Indices of the atoms to be managed
  93      * \returns Handle to LocalAtomSet.
  94      */
  95     LocalAtomSet add(ArrayRef<const index> globalAtomIndex);
  96
  97     /*! \brief Recalculate local and collective indices from ga2la.
  98      * Uses global atom to local atom lookup structure to
  99      * update atom indices.
 100      */
 101     void setIndicesInDomainDecomposition(const gmx_ga2la_t& ga2la);
 102
 103 private:
 104     class Impl;
 105     PrivateImplPointer<Impl> impl_;
 106 };
 107
 108 } // namespace gmx
 109
 110 #endif