grid.h File Reference

#include <cstdint>
#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/basedefinitions.h"
#include "gromacs/utility/range.h"
#include "gromacs/utility/real.h"
#include "boundingbox.h"

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Description

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.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Classes
struct	gmx::BoundingBox1D
	Bounding box for one dimension of a grid cell. More...
struct	gmx::GridDimensions
	The physical dimensions of a grid. More...
class	gmx::Grid
	A pair-search grid object for one domain decomposition zone. More...
struct	gmx::Grid::Geometry
	The cluster and cell geometry of a grid. More...

Functions
real	gmx::generateAndFill2DGrid (Grid *grid, ArrayRef< GridWork > gridWork, HostVector< int > *cells, const rvec lowerCorner, const rvec upperCorner, const UpdateGroupsCog *updateGroupsCog, Range< int > atomRange, int numGridAtomsWithoutFillers, real *atomDensity, real maxAtomGroupRadius, ArrayRef< const RVec > x, int ddZone, const int *move, bool computeGridDensityRatio)
	Sets the 2D search grid dimensions puts the atoms on the 2D grid. More...