gmx::GridDimensions Struct Reference

#include <gromacs/nbnxm/grid.h>

Collaboration diagram for gmx::GridDimensions:

Description

The physical dimensions of a grid.

Public Member Functions
real	cellLowerCorner (int dim, int cellIndex) const
	Returns the lower corner along dimension dim of the cell with index cellIndex.
int	columnIndex (int columnIndexX, int columnIndexY) const
	Return the index of the column on the grid given the x+y-indices.

Public Attributes
RVec	lowerCorner
	The lower corner of the (local) grid.
RVec	upperCorner
	The upper corner of the (local) grid.
RVec	gridSize
	The physical grid size: upperCorner - lowerCorner.
real	atomDensity
	An estimate for the atom number density of the region targeted by the grid.
real	maxAtomGroupRadius
	The maximum distance an atom can be outside of a cell and outside of the grid.
real	cellSize [DIM-1]
	Size of cell along dimension x and y.
real	invCellSize [DIM-1]
	1/size of a cell along dimensions x and y
int	numCells [DIM-1]
	The number of grid cells along dimensions x and y.

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The documentation for this struct was generated from the following file:

• src/gromacs/nbnxm/grid.h