Main pair-search struct, contains the grid(s), not the pair-list(s)
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void | putOnGrid (const matrix box, int ddZone, const rvec lowerCorner, const rvec upperCorner, const UpdateGroupsCog *updateGroupsCog, Range< int > atomRange, const int numAtomsWithoutFillers, const real atomDensity, ArrayRef< const int32_t > atomInfo, ArrayRef< const RVec > x, const int *move, nbnxn_atomdata_t *nbat) |
| Puts the atoms in ddZone on the grid and copies the coordinates to nbat .
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void | setNonLocalGrid (int gridIndex, int zone, const GridDimensions &gridDimensions, ArrayRef< const std::pair< int, int >> columns, ArrayRef< const int32_t > atomInfo, ArrayRef< const RVec > x, nbnxn_atomdata_t *nbat) |
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| PairSearch (PbcType pbcType, bool doTestParticleInsertion, const IVec *numDDCells, const DomdecZones *zones, PairlistType pairlistType, bool haveFep, bool localAtomOrderMatchesNbnxmOrder, int maxNumThreads, PinningPolicy pinningPolicy) |
| Constructor. More...
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void | setLocalAtomOrder () |
| Sets the order of the local atoms to the order grid atom ordering.
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const GridSet & | gridSet () const |
| Returns the set of search grids.
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ArrayRef< const PairsearchWork > | work () const |
| Returns the list of thread-local work objects.
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ArrayRef< PairsearchWork > | work () |
| Returns the list of thread-local work objects.
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