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37 * \brief Declares the AtomDistribution struct.
39 * \author Berk Hess <hess@kth.se>
40 * \ingroup module_domdec
42 #ifndef GMX_DOMDEC_ATOMDISTRIBUTION_H
43 #define GMX_DOMDEC_ATOMDISTRIBUTION_H
48 #include "gromacs/math/vectypes.h"
49 #include "gromacs/utility/arrayref.h"
52 * \brief Distribution of atom groups over the domain (only available on the master rank)
54 struct AtomDistribution
57 * \brief Collection of local group and atom counts for a domain
59 struct DomainAtomGroups
61 gmx::ArrayRef<const int> atomGroups; /**< List of our atom groups */
62 int numAtoms; /**< Our number of local atoms */
65 /*! \brief Constructor */
66 AtomDistribution(const ivec numCells, int numAtomGroups, int numAtoms);
68 std::vector<DomainAtomGroups> domainGroups; /**< Group and atom division over ranks/domains */
69 std::vector<int> atomGroups; /**< The atom group division of the whole system, pointed into by counts[].atomGroups */
71 /* Temporary buffers, stored permanently here to avoid reallocation */
72 std::array<std::vector<real>, DIM> cellSizesBuffer; /**< Cell boundaries, sizes: num_cells_in_dim + 1 */
73 std::vector<int> intBuffer; /**< Buffer for communicating cg and atom counts */
74 std::vector<gmx::RVec> rvecBuffer; /**< Buffer for state scattering and gathering */
77 /*! \brief Returns state scatter/gather buffer element counts and displacements
79 * NOTE: Should only be called with a pointer to a valid ma struct
80 * (only available on the master rank).
82 void get_commbuffer_counts(AtomDistribution* ma, int** counts, int** disps);