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[gromacs/adressmacs.git] / include / struc2.h
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1 /*
2 * $Id$
3 *
4 * This source code is part of
5 *
6 * G R O M A C S
7 *
8 * GROningen MAchine for Chemical Simulations
9 *
10 * VERSION 2.0
12 * Copyright (c) 1991-1999
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
16 * Please refer to:
17 * GROMACS: A message-passing parallel molecular dynamics implementation
18 * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
19 * Comp. Phys. Comm. 91, 43-56 (1995)
21 * Also check out our WWW page:
22 * http://md.chem.rug.nl/~gmx
23 * or e-mail to:
24 * gromacs@chem.rug.nl
26 * And Hey:
27 * Green Red Orange Magenta Azure Cyan Skyblue
30 #ifndef _struc2_h
31 #define _struc2_h
33 static char *SRCID_struc2_h = "$Id$";
35 #ifdef HAVE_IDENT
36 #ident "@(#) struc2.h 1.2 15 Sep 1993"
37 #endif /* HAVE_IDENT */
38 #include "typedefs.h"
40 typedef struct {
41 atom_id d;
42 atom_id a;
43 atom_id h;
44 } t_dah;
46 typedef struct {
47 real a_dist;
48 real h_dist;
49 real d_dist;
50 int nr;
51 } t_water;
54 typedef struct {
55 real distance_ad;
56 real distance_ah;
57 real angle;
58 bool h_bond;
59 t_water water;
60 } t_info;
62 typedef struct {
63 t_info *info;
64 atom_id a;
65 atom_id d;
66 atom_id h;
67 int monitor;
68 } t_hbond;
70 typedef struct {
71 int nrt;
72 int nr;
73 t_hbond *hbond;
74 real *time;
75 } t_list;
77 extern void determine_2struc(FILE *out,t_topology *top,t_list *list);
79 #endif /* _struc2_h */