include/nrama.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gromacs Runs On Most of All Computer Systems
  34  */
  35
  36 #ifndef _nrama_h
  37 #define _nrama_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "typedefs.h"
  44 #include "statutil.h"
  45 #include "mshift.h"
  46
  47 typedef struct {
  48   bool bShow;
  49   char *label;
  50   int  iphi,ipsi; /* point in the dih array of xr... */
  51 } t_phipsi;
  52
  53 typedef struct {
  54   atom_id ai[4];
  55   int     mult;
  56   real    phi0;
  57   real    ang;
  58 } t_dih;
  59
  60 typedef struct {
  61   int       ndih;
  62   t_dih     *dih;
  63   int       npp;
  64   t_phipsi  *pp;
  65   int       traj;
  66   int       natoms;
  67   int       amin,amax;
  68   real      t;
  69   rvec      *x;
  70   matrix    box;
  71   t_idef    *idef;
  72   int       ePBC;
  73 } t_xrama;
  74
  75 extern t_topology *init_rama(char *infile,char *topfile,t_xrama *xr,int mult);
  76
  77 extern bool new_data(t_xrama *xr);
  78
  79 #endif  /* _nrama_h */