/*
 * $Id: tpxio.h,v 1.15 2003/11/17 21:50:43 spoel Exp $
 * 
 *                This source code is part of
 * 
 *                 G   R   O   M   A   C   S
 * 
 *          GROningen MAchine for Chemical Simulations
 * 
 *                        VERSION 3.2.0
 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
 * Copyright (c) 2001-2004, The GROMACS development team,
 * check out http://www.gromacs.org for more information.

 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU General Public License
 * as published by the Free Software Foundation; either version 2
 * of the License, or (at your option) any later version.
 * 
 * If you want to redistribute modifications, please consider that
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 */

#ifndef _tpxio_h
#define _tpxio_h

#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#ifdef CPLUSPLUS 
extern "C" {
#endif

  /**************************************************************
   *
   * The routines in the corresponding c-file tpxio.c
   * are based on the lower level routines in gmxfio.c
   * The integer file pointer returned from open_tpx
   * can also be used with the routines in gmxfio.h
   *
   **************************************************************/
#include "typedefs.h"

typedef struct
{
  int	bIr;		/* Non zero if input_rec is present		*/
  int	bBox;		/* Non zero if a box is present			*/
  int	bTop;		/* Non zero if a topology is present		*/
  int	bX;		/* Non zero if coordinates are present		*/
  int	bV;		/* Non zero if velocities are present		*/
  int	bF;		/* Non zero if forces are present		*/

  int	natoms;		/* The total number of atoms			*/
  int   ngtc;           /* The number of temperature coupling groups    */
  int	step;		/* Current step number				*/
  real	t;		/* Current time					*/
  real	lambda;		/* Current value of lambda			*/
} t_tpxheader;

/* 
 * These routines handle reading and writing of preprocessed
 * topology files in any of the following formats:
 * TPR : topology in XDR format, portable accross platforms
 * TPB : binary topology, not portable accross platforms
 * TPA : ascii topology (possibbly huge)
 * TRR : trajectory in XDR format (non compressed)
 * TRJ : trajectory in binary format
 *
 * Files are written in the precision with which the source are compiled,
 * but double and single precision can be read by either.
 */

extern int open_tpx(char *fn,char *mode);
/* Return an integer corresponding to the file you have just opened */
  
extern void close_tpx(int fp);
/*  Close the file corresponding to fp */
  
extern void read_tpxheader(char *fn,t_tpxheader *tpx, bool TopOnlyOK, int *version, int *generation);
/* Read the header from a tpx file and then close it again.
 * By setting TopOnlyOK to true, it is possible to read future
 * versions too (we skip the changed inputrec), provided we havent
 * changed the topology description. If it is possible to read
 * the inputrec it will still be done even if TopOnlyOK is TRUE.
 *
 * The version and generation if the topology (see top of tpxio.c)
 * are returned in the two last arguments.
 */

extern void write_tpx_state(char *fn,int step,real t,
			    t_inputrec *ir,t_state *state,t_topology *top);
/* Write a file, and close it again. 
 * If fn == NULL, an efTPA file will be written to stdout (which
 * will not be closed afterwards)
 */

extern void read_tpx_state(char *fn,int *step,real *t,
			   t_inputrec *ir,t_state *state,rvec *f,
			   t_topology *top);
extern void read_tpx(char *fn,int *step,real *t,real *lambda,
		     t_inputrec *ir,matrix box,int *natoms,
		     rvec *x,rvec *v,rvec *f,t_topology *top);
/* Read a file, and close it again. 
 * If fn == NULL, an efTPA file will be read from stdin (which
 * will not be closed afterwards)
 */

extern bool fn2bTPX(char *file);
/* return if *file is one of the TPX file types */ 

extern bool read_tps_conf(char *infile,char *title,t_topology *top,
			  rvec **x,rvec **v,matrix box,bool bMass);
/* Read title, top.atoms, x, v (if not NULL) and box from an STX file,
 * memory for atoms, x and v will be allocated.  
 * Return TRUE if a complete topology was read. 
 * If infile is a TPX file read the whole top,
 * else if bMass=TRUE, read the masses into top.atoms from the mass database.
 */

#ifdef CPLUSPLUS
}
#endif

#endif
