#include <gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_types.h>

Description

Pair list data.

Public Attributes
int	na_c
	number of atoms per cluster

int	nsci
	size of sci, # of i clusters in the list

int	sci_nalloc
	allocation size of sci

nbnxn_sci_t *	sci
	list of i-cluster ("super-clusters")

int	ncj4
	total # of 4*j clusters

int	cj4_nalloc
	allocation size of cj4

nbnxn_cj4_t *	cj4
	4*j cluster list, contains j cluster number and index into the i cluster list

nbnxn_excl_t *	excl
	atom interaction bits

int	nexcl
	count for excl

int	excl_nalloc
	allocation size of excl

bool	bDoPrune
	true if pair-list pruning needs to be done during the current step

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

Public Attributes