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33 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
38 #include "visibility.h"
46 int nr
; /* nr atoms (0 <= i < nr) (atoms->nr) */
47 int nrex
; /* with nrex lists of neighbours */
48 /* respectively containing zeroth, first */
49 /* second etc. neigbours (0 <= nre < nrex) */
50 int **nrexcl
; /* with (0 <= nrx < nrexcl[i][nre]) neigbours */
51 /* per list stored in one 2d array of lists */
52 int ***a
; /* like this: a[i][nre][nrx] */
55 GMX_LIBGMXPREPROCESS_EXPORT
56 void init_nnb(t_nextnb
*nnb
, int nr
, int nrex
);
57 /* Initiate the arrays for nnb (see above) */
59 GMX_LIBGMXPREPROCESS_EXPORT
60 void done_nnb(t_nextnb
*nnb
);
61 /* Cleanup the nnb struct */
64 #define print_nnb(nnb, s) __print_nnb(nnb, s)
65 void print_nnb(t_nextnb
*nnb
, char *s
);
66 /* Print the nnb struct */
68 #define print_nnb(nnb, s)
71 GMX_LIBGMXPREPROCESS_EXPORT
72 void gen_nnb(t_nextnb
*nnb
,t_params plist
[]);
73 /* Generate a t_nextnb structure from bond information.
74 * With the structure you can either generate exclusions
75 * or generate angles and dihedrals. The structure must be
76 * initiated using init_nnb.
79 void nnb2excl (t_nextnb
*nnb
, t_blocka
*excl
);
80 /* generate exclusions from nnb */
82 void generate_excl (int nrexcl
, int nratoms
,
83 t_params plist
[],t_nextnb
*nnb
,t_blocka
*excl
);
84 /* Generate an exclusion block from bonds and constraints in
92 #endif /* _gpp_nextnb_h */