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