src/gromacs/gmxpreprocess/gpp_nextnb.h

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  37
  38 #ifndef GMX_GMXPREPROCESS_GPP_NEXTNB_H
  39 #define GMX_GMXPREPROCESS_GPP_NEXTNB_H
  40
  41 #include "gromacs/utility/arrayref.h"
  42
  43 struct t_blocka;
  44 struct InteractionsOfType;
  45
  46 struct t_nextnb
  47 {
  48     int nr;     /* nr atoms (0 <= i < nr) (atoms->nr)           */
  49     int nrex;   /* with nrex lists of neighbours                */
  50     /* respectively containing zeroth, first    */
  51     /* second etc. neigbours (0 <= nre < nrex)  */
  52     int  **nrexcl; /* with (0 <= nrx < nrexcl[i][nre]) neigbours    */
  53     /* per list stored in one 2d array of lists */
  54     int ***a;      /* like this: a[i][nre][nrx]                 */
  55 };
  56
  57 void init_nnb(t_nextnb *nnb, int nr, int nrex);
  58 /* Initiate the arrays for nnb (see above) */
  59
  60 void done_nnb(t_nextnb *nnb);
  61 /* Cleanup the nnb struct */
  62
  63 #ifdef DEBUG_NNB
  64 #define print_nnb(nnb, s) __print_nnb(nnb, s)
  65 void print_nnb(t_nextnb *nnb, char *s);
  66 /* Print the nnb struct */
  67 #else
  68 #define print_nnb(nnb, s)
  69 #endif
  70
  71 void gen_nnb(t_nextnb *nnb, gmx::ArrayRef<InteractionsOfType> plist);
  72 /* Generate a t_nextnb structure from bond information.
  73  * With the structure you can either generate exclusions
  74  * or generate angles and dihedrals. The structure must be
  75  * initiated using init_nnb.
  76  */
  77
  78 void generate_excl (int nrexcl, int nratoms,
  79                     gmx::ArrayRef<InteractionsOfType> plist, t_nextnb *nnb, t_blocka *excl);
  80 /* Generate an exclusion block from bonds and constraints in
  81  * plist.
  82  */
  83
  84 #endif