#include <gromacs/ewald/pme-gpu-types.h>

Description

A GPU data structure for storing the PME data related to the grid sizes and cut-off. This only has to be updated at every DD step.

Public Attributes
int	realGridSize [3]
	Real-space grid data dimensions.

float	realGridSizeFP [3]
	Real-space grid dimensions, only converted to floating point.

int	realGridSizePadded [3]
	Real-space grid dimensions (padded). The padding as compared to realGridSize includes the (order - 1) overlap.

int	complexGridSize [3]
	Fourier grid dimensions. This counts the complex numbers!

int	complexGridSizePadded [3]
	Fourier grid dimensions (padded). This counts the complex numbers!

float *	d_realGrid
	Real space grid.

float *	d_fourierGrid
	Complex grid - used in FFT/solve. If inplace cuFFT is used, then it is the same pointer as realGrid.

float	ewaldFactor
	Ewald solving factor = (M_PI / pme->ewaldcoeff_q)^2.

float *	d_splineModuli
	Grid spline values as in pme->bsp_mod (laid out sequentially (XXX....XYYY......YZZZ.....Z))

int	splineValuesOffset [3]
	Offsets for X/Y/Z components of d_splineModuli.

float *	d_fractShiftsTable
	Fractional shifts lookup table as in pme->fshx/fshy/fshz, laid out sequentially (XXX....XYYY......YZZZ.....Z)

int *	d_gridlineIndicesTable
	Gridline indices lookup table (modulo lookup table as in pme->nnx/nny/nnz, laid out sequentially (XXX....XYYY......YZZZ.....Z))

int	tablesOffsets [3]
	Offsets for X/Y/Z components of d_fractShiftsTable and d_gridlineIndicesTable.

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

Public Attributes