include/struc2.h

   1 /*
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   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
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  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
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  15  * This program is free software; you can redistribute it and/or
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  35
  36 #ifndef _struc2_h
  37 #define _struc2_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "typedefs.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 typedef struct {
  50   atom_id d;
  51   atom_id a;
  52   atom_id h;
  53 } t_dah;
  54
  55 typedef struct {
  56   real  a_dist;
  57   real  h_dist;
  58   real  d_dist;
  59   int   nr;
  60 } t_water;
  61
  62
  63 typedef struct {
  64   real    distance_ad;
  65   real    distance_ah;
  66   real    angle;
  67   bool    h_bond;
  68   t_water water;
  69 } t_info;
  70
  71 typedef struct {
  72   t_info *info;
  73   atom_id  a;
  74   atom_id  d;
  75   atom_id  h;
  76   int    monitor;
  77 } t_hbond;
  78
  79 typedef struct {
  80   int     nrt;
  81   int     nr;
  82   t_hbond *hbond;
  83   real    *time;
  84 } t_list;
  85
  86 extern void determine_2struc(FILE *out,t_topology *top,t_list *list);
  87
  88 #ifdef __cplusplus
  89 }
  90 #endif
  91
  92 #endif  /* _struc2_h */