PmeShared Struct Reference

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

Collaboration diagram for PmeShared:

Description

The PME GPU structure for all the data copied directly from the CPU PME structure. The copying is done when the CPU PME structure is already (re-)initialized (pme_gpu_reinit is called at the end of gmx_pme_init). All the variables here are named almost the same way as in gmx_pme_t. The types are different: pointers are replaced by vectors. TODO: use the shared data with the PME CPU. Included in the main PME GPU structure by value.

Public Attributes
int	ngrids
	Grid count - currently always 1 on GPU.
int	nk [3]
	Grid dimensions - nkx, nky, nkz.
int	pmegrid_n [3]
	Padded grid dimensions - pmegrid_nx, pmegrid_ny, pmegrid_nz TODO: find out if these are really needed for the CPU FFT compatibility.
int	pme_order
	PME interpolation order.
real	ewaldcoeff_q
	Ewald splitting coefficient for Coulomb.
real	epsilon_r
	Electrostatics parameter.
std::vector< int >	nn
	Gridline indices - nnx, nny, nnz.
std::vector< real >	fsh
	Fractional shifts - fshx, fshy, fshz.
std::vector< real >	bsp_mod [3]
	Precomputed B-spline values.
PmeRunMode	runMode
	The PME codepath being taken.
class EwaldBoxZScaler *	boxScaler
	The box scaler based on inputrec - created in pme_init and managed by CPU structure.
matrix	previousBox
	The previous computation box to know if we even need to update the current box params. More...

Member Data Documentation

matrix PmeShared::previousBox

The previous computation box to know if we even need to update the current box params.

Todo:

Manage this on higher level.

Alternatively, when this structure is used by CPU PME code, make use of this field there as well.

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

• src/gromacs/ewald/pme-gpu-types.h