include/nrama.h

   1 /*
   2  *
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   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
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  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
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  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 #ifdef __cplusplus
  48 extern "C" {
  49 #endif
  50
  51 typedef struct {
  52   bool bShow;
  53   char *label;
  54   int  iphi,ipsi; /* point in the dih array of xr... */
  55 } t_phipsi;
  56
  57 typedef struct {
  58   atom_id ai[4];
  59   int     mult;
  60   real    phi0;
  61   real    ang;
  62 } t_dih;
  63
  64 typedef struct {
  65   int       ndih;
  66   t_dih     *dih;
  67   int       npp;
  68   t_phipsi  *pp;
  69   int       traj;
  70   int       natoms;
  71   int       amin,amax;
  72   real      t;
  73   rvec      *x;
  74   matrix    box;
  75   t_idef    *idef;
  76   int       ePBC;
  77   output_env_t oenv;
  78 } t_xrama;
  79
  80 extern t_topology *init_rama(const output_env_t oenv, const char *infile,
  81                              const char *topfile, t_xrama *xr,int mult);
  82
  83 extern bool new_data(t_xrama *xr);
  84
  85 #ifdef __cplusplus
  86 }
  87 #endif
  88
  89 #endif  /* _nrama_h */