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grid.h File Reference
#include <memory>
#include <vector>
#include "gromacs/gpu_utils/hostallocator.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/alignedallocator.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/range.h"
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Declares the Grid class.

This class provides functionality for setting up and accessing atoms on a grid for one domain decomposition zone. This grid is used for generating cluster pair lists for computing non-bonded pair interactions. The grid consists of a regular array of columns along dimensions x and y. Along z the number of cells and their boundaries vary between the columns. Each cell can hold one or more clusters of atoms, depending on the grid geometry, which is set by the pair-list type.

Berk Hess


struct  Nbnxm::BoundingBox
 Bounding box for a nbnxm atom cluster. More...
struct  Nbnxm::BoundingBox::Corner
 Corner for the bounding box, padded with one element to enable 4-wide SIMD operations. More...
struct  Nbnxm::BoundingBox1D
 Bounding box for one dimension of a grid cell. More...
class  Nbnxm::Grid
 A pair-search grid object for one domain decomposition zone. More...
struct  Nbnxm::Grid::Geometry
 The cluster and cell geometry of a grid. More...