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45 typedef unsigned long t_excl;
47 /* The maximum charge group size because of minimum size of t_excl
50 #define MAX_CHARGEGROUP_SIZE 32
52 /* The maximum charge group size for CG-CG nblists.
53 * The excl entry in t_nblist uses blocks of this size.
55 #define MAX_CGCGSIZE 32
59 int igeometry; /* The type of list (atom, water, etc.) */
60 int ielec; /* Coulomb loop type index for kernels */
61 int ielecmod; /* Coulomb modifier (e.g. switch/shift) */
62 int ivdw; /* VdW loop type index for kernels */
63 int ivdwmod; /* VdW modifier (e.g. switch/shift) */
64 int type; /* Type of interaction, listed in
65 gmx_nblist_interaction_type */
67 int nri, maxnri; /* Current/max number of i particles */
68 int nrj, maxnrj; /* Current/max number of j particles */
69 int maxlen; /* maxnr of j atoms for a single i atom */
70 int * iinr; /* The i-elements */
71 int * iinr_end; /* The end atom, only with enlistCG */
72 int * gid; /* Index in energy arrays */
73 int * shift; /* Shift vector index */
74 int * jindex; /* Index in jjnr */
75 int * jjnr; /* The j-atom list */
76 int * jjnr_end; /* The end atom, only with enltypeCG */
77 t_excl * excl; /* Exclusions, only with enltypeCG */
79 /* We use separate pointers for kernels that compute both potential
80 * and force (vf suffix), only potential (v) or only force (f)
86 /* Pad the list of neighbors for each i atom with "-1" entries up to the
87 * simd_padding_width, if it is larger than 0. This is necessary for many
88 * accelerated kernels using single-instruction multiple-data operations
91 int simd_padding_width;
96 /* For atom I = nblist->iinr[N] (0 <= N < nblist->nri) there can be
97 * several neighborlists (N's), for different energy groups (gid) and
98 * different shifts (shift).
99 * For corresponding J atoms for each list start at:
101 * with nblist->jindex[N] <= JI < nblist->jindex[N+1]
103 * enlist is of the form enlistUNIT1_UNIT2:
104 * UNIT ATOM: there is one atom: iinr[N] or jjnr[JI]
105 * UNIT SPC: there are 3 atoms: iinr[N],iinr[N]+1,iinr[N]+2, jjnr analog.
106 * UNIT TIP4P: there are 4 atoms: iinr[N],...,iinr[N]+3, jjnr analog.
107 * UNIT CG: there are N atoms: iinr[N],...,iinr_end[N]-1, jjnr analog.