include/types/ns.h

   1 /*
   2  *
   3  *                This source code is part of
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   7  *          GROningen MAchine for Chemical Simulations
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  14  * This program is free software; you can redistribute it and/or
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  34
  35 #include "nsgrid.h"
  36 #include "nblist.h"
  37
  38 #ifdef __cplusplus
  39 extern "C" {
  40 #endif
  41
  42 enum { eNL_VDWQQ, eNL_VDW, eNL_QQ,
  43        eNL_VDWQQ_FREE, eNL_VDW_FREE, eNL_QQ_FREE,
  44        eNL_VDWQQ_WATER, eNL_QQ_WATER,
  45        eNL_VDWQQ_WATERWATER, eNL_QQ_WATERWATER,
  46        eNL_NR };
  47
  48 #define MAX_CG 1024
  49
  50 typedef struct {
  51   int     ncg;
  52   int     nj;
  53   atom_id jcg[MAX_CG];
  54 } t_ns_buf;
  55
  56 typedef struct {
  57   gmx_bool     bCGlist;
  58   atom_id  *simple_aaj;
  59   t_grid   *grid;
  60   t_excl   *bexcl;
  61   gmx_bool     *bHaveVdW;
  62   t_ns_buf **ns_buf;
  63   gmx_bool     *bExcludeAlleg;
  64   int      nra_alloc;
  65   int      cg_alloc;
  66   atom_id  **nl_sr;
  67   int      *nsr;
  68   atom_id  **nl_lr_ljc;
  69   atom_id  **nl_lr_one;
  70   int      *nlr_ljc;
  71   int      *nlr_one;
  72   /* the nblists should probably go in here */
  73   gmx_bool     nblist_initialized; /* has the nblist been initialized?  */
  74   int      dump_nl; /* neighbour list dump level (from env. var. GMX_DUMP_NL)*/
  75 } gmx_ns_t;
  76
  77 #ifdef __cplusplus
  78 }
  79 #endif
  80