include/struc2.h

   1 /*
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  36
  37 #ifndef _struc2_h
  38 #define _struc2_h
  39
  40 #ifdef HAVE_CONFIG_H
  41 #include <config.h>
  42 #endif
  43
  44 #include "typedefs.h"
  45
  46 typedef struct {
  47   atom_id d;
  48   atom_id a;
  49   atom_id h;
  50 } t_dah;
  51
  52 typedef struct {
  53   real  a_dist;
  54   real  h_dist;
  55   real  d_dist;
  56   int   nr;
  57 } t_water;
  58
  59
  60 typedef struct {
  61   real    distance_ad;
  62   real    distance_ah;
  63   real    angle;
  64   bool    h_bond;
  65   t_water water;
  66 } t_info;
  67
  68 typedef struct {
  69   t_info *info;
  70   atom_id  a;
  71   atom_id  d;
  72   atom_id  h;
  73   int    monitor;
  74 } t_hbond;
  75
  76 typedef struct {
  77   int     nrt;
  78   int     nr;
  79   t_hbond *hbond;
  80   real    *time;
  81 } t_list;
  82
  83 extern void determine_2struc(FILE *out,t_topology *top,t_list *list);
  84
  85 #endif  /* _struc2_h */