4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-2001
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
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34 * Good ROcking Metal Altar for Chronical Sinners
41 int il_code; /* Code that determines the innerloop */
42 /* corresponding to codes in nrnb.h */
43 int nri,maxnri; /* Current/max number of i particles */
44 int nrj,maxnrj; /* Current/max number of j particles */
45 int maxlen; /* maxnr of j atoms for a single i atom */
46 int solvent; /* type of solvent optimization */
47 atom_id *iinr; /* The i-elements */
48 int *gid; /* Index in energy arrays */
49 int *shift; /* Shift vector index */
50 int *jindex; /* Index in jjnr */
51 atom_id *jjnr; /* The j-atom list */
52 int *nsatoms; /* list with number of atoms for general */
53 /* solvents. There are two entries for */
54 /* each molecule - first is total natoms */
55 /* and second how many at the beginning */
56 /* have LJ interactions. */
57 /* This is NOT used for water! */
59 int count; /* counter to multithread the innerloops */
60 pthread_mutex_t *mtx; /* mutex to lock the counter */
62 int pad1,*pad2; /* padding to make size constant */
66 /* For atom I = nblist->iinr[N] (0 <= N < nblist->nri) there can be
67 * several neighborlists (N's), for different energy groups (gid) and
68 * different shifts (shift).
69 * For corresponding J atoms for each list are are:
71 * with nblist->jindex[N] <= JI < nblist->jindex[N+1]