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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 Holds a set of search grids for the local + non-local DD zones
80 * \brief Description of the domain setup: PBC and the connections between domains
84 //! Constructor, without DD \p numDDCells and \p ddZones should be nullptr
86 const ivec *numDDCells,
87 const gmx_domdec_zones_t *ddZones);
91 //! Are there multiple domains?
92 bool haveMultipleDomains;
93 //! Are there multiple domains along each dimension?
94 std::array<bool, DIM> haveMultipleDomainsPerDim;
95 //! The domain decomposition zone setup
96 const gmx_domdec_zones_t *zones;
99 //! Constructs a grid set for 1 or multiple DD zones, when numDDCells!=nullptr
101 const ivec *numDDCells,
102 const gmx_domdec_zones_t *ddZones,
103 PairlistType pairlistType,
107 //! Puts the atoms in \p ddZone on the grid and copies the coordinates to \p nbat
108 void putOnGrid(const matrix box,
110 const rvec lowerCorner,
111 const rvec upperCorner,
112 const gmx::UpdateGroupsCog *updateGroupsCog,
116 gmx::ArrayRef<const int> atomInfo,
117 gmx::ArrayRef<const gmx::RVec> x,
120 nbnxn_atomdata_t *nbat);
122 //! Returns the domain setup
123 const DomainSetup domainSetup() const
128 //! Returns the total number of atoms in the grid set, including padding
129 int numGridAtomsTotal() const
131 return grids_.back().atomIndexEnd();
134 //! Returns the number of local real atoms, i.e. without padded atoms
135 int numRealAtomsLocal() const
137 return numRealAtomsLocal_;
140 //! Returns the number of total real atoms, i.e. without padded atoms
141 int numRealAtomsTotal() const
143 return numRealAtomsTotal_;
146 //! Returns the atom order on the grid for the local atoms
147 gmx::ArrayRef<const int> getLocalAtomorder() const
149 /* Return the atom order for the home cell (index 0) */
150 const int numIndices = grids_[0].atomIndexEnd() - grids_[0].firstAtomInColumn(0);
152 return gmx::constArrayRefFromArray(atomIndices_.data(), numIndices);
155 //! Sets the order of the local atoms to the order grid atom ordering
156 void setLocalAtomOrder();
158 //! Returns the list of grids
159 gmx::ArrayRef<const Grid> grids() const
164 //! Returns the grid atom indices covering all grids
165 gmx::ArrayRef<const int> cells() const
170 //! Returns the grid atom indices covering all grids
171 gmx::ArrayRef<const int> atomIndices() const
176 //! Returns whether we have perturbed non-bonded interactions
182 //! Returns the unit cell in \p box
183 void getBox(matrix box) const
189 //! Returns collection of the data that covers all grids
190 const GridSetData getGridSetData()
192 GridSetData gridSetData = { cells_, atomIndices_, haveFep_ };
199 DomainSetup domainSetup_;
201 std::vector<Grid> grids_;
202 //! The actual cell indices for all atoms, covering all grids
203 std::vector<int> cells_;
204 //! The actual array of atom indices, covering all grids
205 std::vector<int> atomIndices_;
206 //! Tells whether we have perturbed non-bonded interactions
208 //! The periodic unit-cell
210 //! The number of local real atoms, i.e. without padded atoms, local atoms: 0 to numAtomsLocal_
211 int numRealAtomsLocal_;
212 //! The total number of real atoms, i.e. without padded atoms
213 int numRealAtomsTotal_;
214 //! Working data for constructing a single grid, one entry per thread
215 std::vector<GridWork> gridWork_;