#include <gromacs/listed-forces/listed-internal.h>

Description

struct with output for bonded forces, used per thread

Public Attributes
rvec4 *	f
	Force array.

int	f_nalloc
	Allocation size of f.

gmx_bitmask_t *	mask
	Mask for marking which parts of f are filled, working array for constructing mask in bonded_threading_t.

int	nblock_used
	Number of blocks touched by our thread.

int *	block_index
	Index to touched blocks, size nblock_used.

int	block_nalloc
	Allocation size of f (*reduction_block_size), mask_index, mask.

rvec *	fshift
	Shift force array, size SHIFTS.

real	ener [F_NRE]
	Energy array.

gmx_grppairener_t	grpp
	Group pair energy data for pairs.

real	dvdl [efptNR]
	Free-energy dV/dl output.

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

Public Attributes