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
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   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
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  35
  36 #ifndef _nrama_h
  37 #define _nrama_h
  38
  39 #include "typedefs.h"
  40 #include "statutil.h"
  41 #include "mshift.h"
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47 typedef struct {
  48   gmx_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   t_trxstatus *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   output_env_t oenv;
  74 } t_xrama;
  75
  76 t_topology *init_rama(const output_env_t oenv, const char *infile,
  77                              const char *topfile, t_xrama *xr,int mult);
  78
  79 gmx_bool new_data(t_xrama *xr);
  80
  81 #ifdef __cplusplus
  82 }
  83 #endif
  84
  85 #endif  /* _nrama_h */