include/struc2.h

   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 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
  16  *
  17  * If you want to redistribute modifications, please consider that
  18  * scientific software is very special. Version control is crucial -
  19  * bugs must be traceable. We will be happy to consider code for
  20  * inclusion in the official distribution, but derived work must not
  21  * be called official GROMACS. Details are found in the README & COPYING
  22  * files - if they are missing, get the official version at www.gromacs.org.
  23  *
  24  * To help us fund GROMACS development, we humbly ask that you cite
  25  * the papers on the package - you can find them in the top README file.
  26  *
  27  * For more info, check our website at http://www.gromacs.org
  28  *
  29  * And Hey:
  30  * Getting the Right Output Means no Artefacts in Calculating Stuff
  31  */
  32
  33 #ifndef _struc2_h
  34 #define _struc2_h
  35
  36 static char *SRCID_struc2_h = "$Id$";
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 #ifdef HAVE_IDENT
  42 #ident  "@(#) struc2.h 1.2 15 Sep 1993"
  43 #endif /* HAVE_IDENT */
  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 */