include/types/ns.h

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  38
  39 #include "nsgrid.h"
  40 #include "nblist.h"
  41
  42 #ifdef __cplusplus
  43 extern "C" {
  44 #endif
  45
  46 enum {
  47     eNL_VDWQQ, eNL_VDW, eNL_QQ,
  48     eNL_VDWQQ_FREE, eNL_VDW_FREE, eNL_QQ_FREE,
  49     eNL_VDWQQ_WATER, eNL_QQ_WATER,
  50     eNL_VDWQQ_WATERWATER, eNL_QQ_WATERWATER,
  51     eNL_NR
  52 };
  53
  54 #define MAX_CG 1024
  55
  56 typedef struct {
  57     int     ncg;
  58     int     nj;
  59     atom_id jcg[MAX_CG];
  60 } t_ns_buf;
  61
  62 typedef struct {
  63     gmx_bool      bCGlist;
  64     atom_id      *simple_aaj;
  65     t_grid       *grid;
  66     t_excl       *bexcl;
  67     gmx_bool     *bHaveVdW;
  68     t_ns_buf    **ns_buf;
  69     gmx_bool     *bExcludeAlleg;
  70     int           nra_alloc;
  71     int           cg_alloc;
  72     atom_id     **nl_sr;
  73     int          *nsr;
  74     atom_id     **nl_lr_ljc;
  75     atom_id     **nl_lr_one;
  76     int          *nlr_ljc;
  77     int          *nlr_one;
  78     /* the nblists should probably go in here */
  79     gmx_bool      nblist_initialized; /* has the nblist been initialized?  */
  80     int           dump_nl;            /* neighbour list dump level (from env. var. GMX_DUMP_NL)*/
  81 } gmx_ns_t;
  82
  83 #ifdef __cplusplus
  84 }
  85 #endif