struct nonbonded_verlet_t;
struct bonded_threading_t;
struct t_forcetable;
-struct t_nblist;
-struct t_nblists;
struct t_QMMMrec;
namespace gmx
* The maximum cg size in cginfo is 63
* because we only have space for 6 bits in cginfo,
* this cg size entry is actually only read with domain decomposition.
- * But there is a smaller limit due to the t_excl data structure
- * which is defined in nblist.h.
*/
#define SET_CGINFO_GID(cgi, gid) (cgi) = (((cgi) & ~255) | (gid))
#define GET_CGINFO_GID(cgi) ( (cgi) & 255)
/* Table stuff */
gmx_bool bcoultab = FALSE;
gmx_bool bvdwtab = FALSE;
- /* The normal tables are in the nblists struct(s) below */
struct t_forcetable *pairsTable; /* for 1-4 interactions, [pairs] and [pairs_nb] */
int cg_nalloc = 0;
rvec *shift_vec = nullptr;
- /* The neighborlists including tables */
- int nnblists = 0;
- int *gid2nblists = nullptr;
- struct t_nblists *nblists = nullptr;
-
- int cutoff_scheme = 0; /* group- or Verlet-style cutoff */
- gmx_bool bNonbonded = FALSE; /* true if nonbonded calculations are *not* turned off */
+ int cutoff_scheme = 0; /* group- or Verlet-style cutoff */
+ gmx_bool bNonbonded = FALSE; /* true if nonbonded calculations are *not* turned off */
/* The Nbnxm Verlet non-bonded machinery */
std::unique_ptr<nonbonded_verlet_t> nbv;
*/
int n_tpi = 0;
- /* Neighbor searching stuff */
- struct gmx_ns_t *ns = nullptr;
-
/* QMMM stuff */
gmx_bool bQMMM = FALSE;
struct t_QMMMrec *qr = nullptr;