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39 * Declares the GridSet class.
41 * This class holds the grids for the local and non-local domain decomposition
42 * zones, as well as the cell and atom data that covers all grids.
44 * \author Berk Hess <hess@kth.se>
45 * \ingroup module_nbnxm
48 #ifndef GMX_NBNXM_GRIDSET_H
49 #define GMX_NBNXM_GRIDSET_H
54 #include "gromacs/math/vec.h"
55 #include "gromacs/math/vectypes.h"
56 #include "gromacs/utility/alignedallocator.h"
57 #include "gromacs/utility/arrayref.h"
62 struct nbnxn_atomdata_t;
63 enum class PairlistType;
67 class UpdateGroupsCog;
74 * \brief An object holding a set of search grids for the local + non-local DD zones
79 //! Constructs a grid set for 1 or multiple DD zones, when numDDCells!=nullptr
80 GridSet(const ivec *numDDCells,
81 PairlistType pairlistType,
85 //! Puts the atoms in \p ddZone on the grid and copies the coordinates to \p nbat
86 void putOnGrid(const matrix box,
88 const rvec lowerCorner,
89 const rvec upperCorner,
90 const gmx::UpdateGroupsCog *updateGroupsCog,
95 gmx::ArrayRef<const gmx::RVec> x,
98 nbnxn_atomdata_t *nbat);
100 //! Returns the number of cells along x and y for the local grid
101 void getLocalNumCells(int *numCellsX,
102 int *numCellsY) const
104 *numCellsX = grids_[0].dimensions().numCells[XX];
105 *numCellsY = grids_[0].dimensions().numCells[YY];
108 //! Returns the total number of atoms in the grid set, including padding
109 int numGridAtomsTotal() const
111 return grids_.back().atomIndexEnd();
114 //! Returns the number of local real atoms, i.e. without padded atoms
115 int numRealAtomsLocal() const
117 return numRealAtomsLocal_;
120 //! Returns the number of total real atoms, i.e. without padded atoms
121 int numRealAtomsTotal() const
123 return numRealAtomsTotal_;
126 //! Returns the atom order on the grid for the local atoms
127 gmx::ArrayRef<const int> getLocalAtomorder() const
129 /* Return the atom order for the home cell (index 0) */
130 const int numIndices = grids_[0].atomIndexEnd() - grids_[0].firstAtomInColumn(0);
132 return gmx::constArrayRefFromArray(atomIndices_.data(), numIndices);
135 //! Sets the order of the local atoms to the order grid atom ordering
136 void setLocalAtomOrder();
138 //! Returns the list of grids
139 gmx::ArrayRef<const Grid> grids() const
144 //! Returns the grid atom indices covering all grids
145 gmx::ArrayRef<const int> cells() const
150 //! Returns the grid atom indices covering all grids
151 gmx::ArrayRef<const int> atomIndices() const
156 //! Returns whether we have perturbed non-bonded interactions
162 //! Returns the unit cell in \p box
163 void getBox(matrix box) const
169 //! Returns collection of the data that covers all grids
170 const GridSetData getGridSetData()
172 GridSetData gridSetData = { cells_, atomIndices_, haveFep_ };
179 std::vector<Grid> grids_;
180 //! The actual cell indices for all atoms, covering all grids
181 std::vector<int> cells_;
182 //! The actual array of atom indices, covering all grids
183 std::vector<int> atomIndices_;
184 //! Tells whether we have perturbed non-bonded interactions
186 //! The periodic unit-cell
188 //! The number of local real atoms, i.e. without padded atoms, local atoms: 0 to numAtomsLocal_
189 int numRealAtomsLocal_;
190 //! The total number of real atoms, i.e. without padded atoms
191 int numRealAtomsTotal_;
192 //! Working data for constructing a single grid, one entry per thread
193 std::vector<GridWork> gridWork_;