include/nrama.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 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  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)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Good ROcking Metal Altar for Chronical Sinners
  28  */
  29
  30 #ifndef _nrama_h
  31 #define _nrama_h
  32
  33 static char *SRCID_nrama_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) nrama.h 1.9 2/2/97"
  37 #endif /* HAVE_IDENT */
  38 #include "typedefs.h"
  39 #include "statutil.h"
  40 #include "mshift.h"
  41
  42 typedef struct {
  43   bool bShow;
  44   char *label;
  45   int  iphi,ipsi; /* point in the dih array of xr... */
  46 } t_phipsi;
  47
  48 typedef struct {
  49   atom_id ai[4];
  50   int     mult;
  51   real    phi0;
  52   real    ang;
  53 } t_dih;
  54
  55 typedef struct {
  56   int       ndih;
  57   t_dih     *dih;
  58   int       npp;
  59   t_phipsi  *pp;
  60   int       traj;
  61   int       natoms;
  62   int       amin,amax;
  63   real      t;
  64   rvec      *x;
  65   matrix    box;
  66   t_idef    *idef;
  67 } t_xrama;
  68
  69 extern void init_rama(char *infile,char *topfile,t_xrama *xr);
  70
  71 extern bool new_data(t_xrama *xr);
  72
  73 #endif  /* _nrama_h */