/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
University of Illinois Open Source License
Copyright 2003 Theoretical and Computational Biophysics Group, 
All rights reserved.

Developed by:		Theoretical and Computational Biophysics Group
			University of Illinois at Urbana-Champaign
			http://www.ks.uiuc.edu/

Permission is hereby granted, free of charge, to any person obtaining a copy of
this software and associated documentation files (the Software), to deal with 
the Software without restriction, including without limitation the rights to 
use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies 
of the Software, and to permit persons to whom the Software is furnished to 
do so, subject to the following conditions:

Redistributions of source code must retain the above copyright notice, 
this list of conditions and the following disclaimers.

Redistributions in binary form must reproduce the above copyright notice, 
this list of conditions and the following disclaimers in the documentation 
and/or other materials provided with the distribution.

Neither the names of Theoretical and Computational Biophysics Group, 
University of Illinois at Urbana-Champaign, nor the names of its contributors 
may be used to endorse or promote products derived from this Software without 
specific prior written permission.

THE SOFTWARE IS PROVIDED AS IS, WITHOUT WARRANTY OF ANY KIND, EXPRESS OR 
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, 
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.  IN NO EVENT SHALL 
THE CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR 
OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, 
ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR 
OTHER DEALINGS WITH THE SOFTWARE.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
#ifndef __PLUMED_molfile_Gromacs_h
#define __PLUMED_molfile_Gromacs_h
/***************************************************************************
 *cr
 *cr            (C) Copyright 1995-2016 The Board of Trustees of the
 *cr                        University of Illinois
 *cr                         All Rights Reserved
 *cr
 ***************************************************************************/
/***************************************************************************
 * RCS INFORMATION:
 *      $RCSfile: Gromacs.h,v $
 *      $Author: johns $       $Locker:  $             $State: Exp $
 *      $Revision: 1.34 $       $Date: 2016/11/28 05:01:53 $
 ***************************************************************************/

/*
 * GROMACS file format reader for VMD
 *
 * This code provides a high level I/O library for reading
 * and writing the following file formats:
 *	gro	GROMACS format or trajectory
 *	g96	GROMOS-96 format or trajectory
 *	trj	Trajectory - x, v and f (binary, full precision)
 *	trr	Trajectory - x, v and f (binary, full precision, portable)
 *	xtc	Trajectory - x only (compressed, portable, any precision)
 *      top
 * Currently supported: gro trj trr g96 [xtc]
 *
 * TODO list
 *   o  velocities are ignored because VMD doesn't use them, but some other 
 *      program might ...
 *   o  gro_rec() assumes positions in .gro files are nanometers and
 *      converts to angstroms, whereas they really could be any unit
 */

#ifndef GROMACS_H
#define GROMACS_H

#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <ctype.h>

#if defined(_AIX)
#include <strings.h>
#endif

#include "endianswap.h"

namespace PLMD{
namespace molfile{

#if defined(WIN32) || defined(WIN64)
#define strcasecmp stricmp
#endif

#ifndef M_PI_2
#define M_PI_2 1.57079632679489661922
#endif

// Error codes for mdio_errno
#define MDIO_SUCCESS		0
#define MDIO_BADFORMAT		1
#define MDIO_EOF		2
#define MDIO_BADPARAMS		3
#define MDIO_IOERROR		4
#define MDIO_BADPRECISION	5
#define MDIO_BADMALLOC		6
#define MDIO_CANTOPEN		7
#define MDIO_BADEXTENSION	8
#define MDIO_UNKNOWNFMT		9
#define MDIO_CANTCLOSE		10
#define MDIO_WRONGFORMAT	11
#define MDIO_SIZEERROR		12
#define MDIO_UNKNOWNERROR	1000

#define MDIO_READ	0
#define MDIO_WRITE	1

#define MDIO_MAX_ERRVAL		11

// Format extensions
const char *mdio_fmtexts[] = {
    "",
    ".gro",
    ".trr",
    ".g96",
    ".trj",
    ".xtc",
    NULL
};


static int mdio_errcode;	// Last error code

#define TRX_MAGIC	1993	// Magic number for .trX files
#define XTC_MAGIC	1995	// Magic number for .xtc files
#define MAX_GRO_LINE	500	// Maximum line length of .gro files
#define MAX_G96_LINE	500	// Maximum line length of .g96 files
#define MAX_TRX_TITLE	80	// Maximum length of a title in .trX
#define MAX_MDIO_TITLE	80	// Maximum supported title length
#define ANGS_PER_NM	10	// Unit conversion factor
#define ANGS2_PER_NM2	100	// Unit conversion factor


// All the supported file types and their respective extensions
#define MDFMT_GRO		1
#define MDFMT_TRR		2
#define MDFMT_G96		3
#define MDFMT_TRJ		4
#define MDFMT_XTC		5


// A structure to hold .trX file format header information. This
// is an optional member of the md_file structure that is used
// when .trX files are being dealt with.
typedef struct {
	int version;		// File version number
	char title[MAX_TRX_TITLE + 1];	// File title
	int ir_size;
	int e_size;
	int box_size;
	int vir_size;
	int pres_size;
	int top_size;
	int sym_size;
	int x_size;		// Positions of atoms
	int v_size;		// Velocities of atoms
	int f_size;
	int natoms;		// Number of atoms in the system
	int step;
	int nre;
	float t;
	float lambda;
} trx_hdr;


// A generic i/o structure that contains information about the
// file itself and the input/output state
typedef struct {
	FILE *	f;	// Pointer to the file
	int	fmt;	// The file format
	int	prec;	// Real number precision
	int	rev;	// Reverse endiannism?
	trx_hdr * trx;	// Trx files require a great deal more
			// header data to be stored.
} md_file;


// A format-independent structure to hold header data from files
typedef struct {
	char title[MAX_MDIO_TITLE + 1];
	int natoms;
	float timeval;
} md_header;


// A format-independent structure to hold unit cell data
typedef struct {
  float A, B, C, alpha, beta, gamma;
} md_box;


// Timestep information
typedef struct {
	float *pos;	// Position array (3 * natoms)
	//float *vel;	// Velocity array ** (VMD doesn't use this) **
	//float *f;	// Force array ** (VMD doesn't use this) **
	//float *box;	// Computational box ** (VMD doesn't use this) **
	int natoms;	// Number of atoms
	int step;	// Simulation step
	float time;	// Time of simulation
  md_box *box;
} md_ts;


// Atom information
typedef struct {
	char resid[7];		// Residue index number
	char resname[7];	// Residue name
	int atomnum;		// Atom index number
	char atomname[7];	// Atom name
	float pos[3];		// Position array (3 * natoms)
	//float vel[3];	// Velocity array ** (VMD doesn't use this) **
} md_atom;


// Open a molecular dynamics file. The second parameter specifies
// the format of the file. If it is zero, the format is determined
// from the file extension. the third argument (if given) decides
// whether to read (==0) or to write (!= 0).
// using a default argument set to read for backward compatibility.
static md_file *mdio_open(const char *, const int, const int=MDIO_READ);

// Closes a molecular dynamics file.
static int mdio_close(md_file *);


// Format-independent file I/O routines
static int mdio_header(md_file *, md_header *);
static int mdio_timestep(md_file *, md_ts *);


// .gro file functions
static int gro_header(md_file *, char *, int, float *, int *, int = 1);
static int gro_rec(md_file *, md_atom *);
static int gro_timestep(md_file *, md_ts *);


// .trX file functions
static int trx_header(md_file *, int = 0);
static int trx_int(md_file *, int *);
static int trx_real(md_file *, float *);

static int trx_rvector(md_file *, float *);
static int trx_string(md_file *, char *, int);
static int trx_timestep(md_file *, md_ts *);

// .g96 file functions
static int g96_header(md_file *, char *, int, float *);
static int g96_timestep(md_file *, md_ts *);
static int g96_rec(md_file *, md_atom *);
static int g96_countatoms(md_file *);


// .xtc file functions
static int xtc_int(md_file *, int *);
static int xtc_float(md_file *, float *);
/* 
static int xtc_receivebits(int *, int);
static void xtc_receiveints(int *, int, int, const unsigned *, int *);
*/
static int xtc_timestep(md_file *, md_ts *);
static int xtc_3dfcoord(md_file *, float *, int *, float *);


// Error reporting functions
static int mdio_errno(void);
static const char *mdio_errmsg(int);
static int mdio_seterror(int);


// Miscellaneous functions
static int strip_white(char *);
static int mdio_readline(md_file *, char *, int, int = 1);
static int mdio_tsfree(md_ts *, int = 0);
static int mdio_readbox(md_box *, float *, float *, float *);



static int xtc_receivebits(int *, int);

// Error descriptions for mdio_errno
static const char *mdio_errdescs[] = {
	"no error",
	"file does not match format",
	"unexpected end-of-file reached",
	"function called with bad parameters",
	"file i/o error",
	"unsupported precision",
	"out of memory",
	"cannot open file",
	"bad file extension",
	"unknown file format",
	"cannot close file",
	"wrong file format for this function",
	"binary i/o error: sizeof(int) != 4",
	NULL
};

/*! \fn static inline bool host_is_little_endian(void)
 * detect endiannes of host machine. returns true on little endian machines. */
static inline int host_is_little_endian(void) 
{
  const union { unsigned char c[4]; unsigned int i; } 
  fixed = { { 0x10 , 0x20 , 0x40 , 0x80 } };
  const unsigned int i = 0x80402010U;
        
  if (fixed.i == i) {
    return 1;
  }
  return 0;
}



// Open a molecular dynamics file. The second parameter specifies
// the format of the file. If it is zero, the format is determined
// from the file extension.
md_file *mdio_open(const char *fn, const int fmt, const int rw) {
	md_file *mf;

	if (!fn) {
		mdio_seterror(MDIO_BADPARAMS);
		return NULL;
	}

	// Allocate memory
	mf = (md_file *) malloc(sizeof(md_file));
	if (!mf) {
		mdio_seterror(MDIO_BADMALLOC);
		return NULL;
	}

	// Zero out the structure
	memset(mf, 0, sizeof(md_file));

	// Determine the file type from the extension
	if (!fmt) {
		char *p;
		int n;

		// Seek to the extension part of the filename
		for (p = (char *) &fn[strlen(fn) - 1]; *p != '.' && p > fn; p--);
		if (p == fn) {
			free(mf);
			mdio_seterror(MDIO_BADEXTENSION);
			return NULL;
		}

		// Check the extension against known extensions
		for (n = 1; mdio_fmtexts[n]; n++)
			if (!strcasecmp(p, mdio_fmtexts[n])) break;

		// If !mdio_fmtexts[n], we failed (unknown ext)
		if (!mdio_fmtexts[n]) {
			free(mf);
			mdio_seterror(MDIO_UNKNOWNFMT);
			return NULL;
		}

		// All set
		mf->fmt = n;
	}
	else {
		mf->fmt = fmt;
	}

	// Differentiate between binary and ascii files. Also,
	// .trX files need a header information structure allocated.
	switch (mf->fmt) {
    case MDFMT_GRO:
	case MDFMT_G96: /* fallthrough */
        if (rw) 
            mf->f = fopen(fn, "wt");
        else
            mf->f = fopen(fn, "rt");

		break;
	case MDFMT_TRR:
	case MDFMT_TRJ: /* fallthrough */
		// Allocate the trx header data struct
		mf->trx = (trx_hdr *) malloc(sizeof(trx_hdr));
		if (!mf->trx) {
			free(mf);
			mdio_seterror(MDIO_BADMALLOC);
			return NULL;
		}
		memset(mf->trx, 0, sizeof(trx_hdr));
	case MDFMT_XTC:  /* fallthrough */
		// Finally, open the file
        if (rw)
            mf->f = fopen(fn, "wb");
        else
            mf->f = fopen(fn, "rb");

		break;
	default:
		free(mf);
		mdio_seterror(MDIO_UNKNOWNFMT);
		return NULL;
	}

	// Check for opening error
	if (!mf->f) {
		if (mf->trx) free(mf->trx);
		free(mf);
		mdio_seterror(MDIO_CANTOPEN);
		return NULL;
	}

	// File is opened, we're all set!
	mdio_seterror(MDIO_SUCCESS);
	return mf;
}


// Closes a molecular dynamics file.
static int mdio_close(md_file *mf) {
	if (!mf) return mdio_seterror(MDIO_BADPARAMS);

	if (fclose(mf->f) == EOF) return mdio_seterror(MDIO_CANTCLOSE);

	// Free the dynamically allocated memory
	if (mf->trx) free(mf->trx);
	free(mf);
	return mdio_seterror(MDIO_SUCCESS);
}


// Returns the last error code reported by any of the mdio functions
static int mdio_errno(void) {
	return mdio_errcode;
}


// Returns a textual message regarding an mdio error code
static const char *mdio_errmsg(int n) {
	if (n < 0 || n > MDIO_MAX_ERRVAL) return (char *) "unknown error";
	else return mdio_errdescs[n];
}


// Sets the error code and returns an appropriate return value
// for the calling function to return to its parent
static int mdio_seterror(int code) {
	mdio_errcode = code;
	return code ? -1 : 0;
}


// Reads a line from the text file, strips leading/trailing whitespace
// and newline, checks for errors, and returns the number of characters
// in the string on success or -1 on error.
static int mdio_readline(md_file *mf, char *buf, int n, int strip) {
	if (!buf || n < 1 || !mf) return mdio_seterror(MDIO_BADPARAMS);

	// Read the line
	fgets(buf, n, mf->f);

	// End of file reached?
	if (feof(mf->f)) return mdio_seterror(MDIO_EOF);

	// File I/O error?
	if (ferror(mf->f)) return mdio_seterror(MDIO_IOERROR);

        // comment line?
        if (buf[0] == '#') return mdio_readline(mf,buf,n,strip);

	// Strip whitespace
	if (strip) strip_white(buf);

	return strlen(buf);
}


// Strips leading and trailing whitespace from a string. Tabs,
// spaces, newlines and carriage returns are stripped. Example:
// "\n   hello\t \r" becomes "hello".
static int strip_white(char *buf) {
	int i, j, k;

	// Protect against NULL pointer
	if (!buf) return -1;
	if (!strlen(buf)) return -1;

	// Kill trailing whitespace first
	for (i = strlen(buf) - 1;
	     buf[i] == ' ' || buf[i] == '\t' ||
	     buf[i] == '\n' || buf[i] == '\r';
	     i--)
		buf[i] = 0;

	// Skip past leading whitespace
	for (i = 0; buf[i] == ' ' || buf[i] == '\t' ||
	     buf[i] == '\n' || buf[i] == '\r'; i++);
	if (i) {
		k = 0;
		for (j = i; buf[j]; j++)
			buf[k++] = buf[j];
		buf[k] = 0;
	}

	return strlen(buf);
}


// Frees the memory allocated in a ts structure. The holderror
// parameter defaults to zero. Programs that are calling this
// function because of an error reported by another function should
// set holderror so that mdio_tsfree() does not overwrite the error
// code with mdio_seterror().
static int mdio_tsfree(md_ts *ts, int holderror) {
	if (!ts) {
		if (holderror) return -1;
		else return mdio_seterror(MDIO_BADPARAMS);
	}

	if (ts->pos && ts->natoms > 0) free(ts->pos);

  if (ts->box) free(ts->box);

	if (holderror) return -1;
	else return mdio_seterror(MDIO_SUCCESS);
}


// Converts box basis vectors to A, B, C, alpha, beta, and gamma.  
// Stores values in md_box struct, which should be allocated before calling
// this function.
static int mdio_readbox(md_box *box, float *x, float *y, float *z) {
  float A, B, C;

  if (!box) {
    return mdio_seterror(MDIO_BADPARAMS);
  }

  // A, B, C are the lengths of the x, y, z vectors, respectively
  A = sqrt( x[0]*x[0] + x[1]*x[1] + x[2]*x[2] ) * ANGS_PER_NM;
  B = sqrt( y[0]*y[0] + y[1]*y[1] + y[2]*y[2] ) * ANGS_PER_NM;
  C = sqrt( z[0]*z[0] + z[1]*z[1] + z[2]*z[2] ) * ANGS_PER_NM;
  if ((A<=0) || (B<=0) || (C<=0)) {
    /* Use zero-length box size and set angles to 90. */
    box->A = box->B = box->C = 0;
    box->alpha = box->beta = box->gamma = 90;
  } else {
    box->A = A;
    box->B = B;
    box->C = C;
  
    // gamma, beta, alpha are the angles between the x & y, x & z, y & z
    // vectors, respectively
    box->gamma = acos( (x[0]*y[0]+x[1]*y[1]+x[2]*y[2])*ANGS2_PER_NM2/(A*B) ) * 90.0/M_PI_2;
    box->beta = acos( (x[0]*z[0]+x[1]*z[1]+x[2]*z[2])*ANGS2_PER_NM2/(A*C) ) * 90.0/M_PI_2;
    box->alpha = acos( (y[0]*z[0]+y[1]*z[1]+y[2]*z[2])*ANGS2_PER_NM2/(B*C) ) * 90.0/M_PI_2; 
  }
  return mdio_seterror(MDIO_SUCCESS);
}


// Reads the header of a file (format independent)
static int mdio_header(md_file *mf, md_header *mdh) {
	int n;
	if (!mf || !mdh) return mdio_seterror(MDIO_BADPARAMS);
	if (!mf->f) return mdio_seterror(MDIO_BADPARAMS);

	switch (mf->fmt) {
	case MDFMT_GRO:
		if (gro_header(mf, mdh->title, MAX_MDIO_TITLE,
		&mdh->timeval, &mdh->natoms, 1) < 0)
			return -1;
		return 0;

	case MDFMT_TRR: 
	case MDFMT_TRJ: /* fallthrough */
		if (trx_header(mf, 1) < 0) return -1;
		mdh->natoms = mf->trx->natoms;
		mdh->timeval = (float) mf->trx->t;
		strncpy(mdh->title, mf->trx->title, MAX_MDIO_TITLE);
		return 0;

	case MDFMT_G96:
		if (g96_header(mf, mdh->title, MAX_MDIO_TITLE,
		&mdh->timeval) < 0) return -1;
		mdh->natoms = -1;
		return 0;

	case MDFMT_XTC:
		memset(mdh, 0, sizeof(md_header));
		// Check magic number
		if (xtc_int(mf, &n) < 0) return -1;
		if (n != XTC_MAGIC) return mdio_seterror(MDIO_BADFORMAT);

		// Get number of atoms
		if (xtc_int(mf, &n) < 0) return -1;
		mdh->natoms = n;
		rewind(mf->f);
		return 0;

	default:
		return mdio_seterror(MDIO_UNKNOWNFMT);
	}
}


// Reads in a timestep from a file (format independent)
static int mdio_timestep(md_file *mf, md_ts *ts) {
	if (!mf || !ts) return mdio_seterror(MDIO_BADPARAMS);
	if (!mf->f) return mdio_seterror(MDIO_BADPARAMS);

	switch (mf->fmt) {
	case MDFMT_GRO:
		return gro_timestep(mf, ts);

	case MDFMT_TRR:
	case MDFMT_TRJ: /* fallthrough */
		return trx_timestep(mf, ts);

	case MDFMT_G96:
		return g96_timestep(mf, ts);

	case MDFMT_XTC:
		return xtc_timestep(mf, ts);

	default:
		return mdio_seterror(MDIO_UNKNOWNFMT);
	}
}



static int g96_header(md_file *mf, char *title, int titlelen, float *timeval) {
	char buf[MAX_G96_LINE + 1];
	char *p;

	// Check parameters
	if (!mf) return mdio_seterror(MDIO_BADPARAMS);

	// The header consists of blocks. The title block
	// is mandatory, and a TIMESTEP block is optional.
	// Example:
	//
	// TITLE
	// Generated by trjconv :  t=  90.00000
	// more title info
	// .
	// .
	// .
	// END
	// .
	// .
	// .

	if (mdio_readline(mf, buf, MAX_G96_LINE + 1) < 0) return -1;
	if (strcasecmp(buf, "TITLE")) return mdio_seterror(MDIO_BADFORMAT);

	// Read in the title itself
	if (mdio_readline(mf, buf, MAX_G96_LINE + 1) < 0) return -1;

        // The timevalue can be included in the title string
        // after a "t=" prefix.
        if ((p = (char *) strstr(buf, "t="))) {
                char *q = p;
                *(q--) = 0;

                // Skip the `t=' and strip whitespace from
                // the resulting strings
                p += 2;
                strip_white(p);
                strip_white(buf);

                // Grab the timevalue from the title string
                if (timeval) *timeval = (float) atof(p);
        }
        else {
                // No timevalue - just copy the string and strip
                // any leading/trailing whitespace
                if (timeval) *timeval = 0;
                strip_white(buf);
        }

	// Copy the title string
	if (title && titlelen) strncpy(title, buf, titlelen);

	// Now ignore subsequent title lines and get the END string
	while (strcasecmp(buf, "END"))
		if (mdio_readline(mf, buf, MAX_G96_LINE + 1) < 0) return -1;

	// Done!
	return mdio_seterror(MDIO_SUCCESS);
}


// Used to determine the number of atoms in a g96 file, because
// VMD needs to know this for some reason.
static int g96_countatoms(md_file *mf) {
	char buf[MAX_G96_LINE + 1];
	int natoms;
	int n;
	long fpos;
	float lastf;

	if (!mf) return mdio_seterror(MDIO_BADPARAMS);

	fpos = ftell(mf->f);

	natoms = 0;
	for (;;) {
		if (mdio_readline(mf, buf, MAX_G96_LINE + 1, 0) < 0)
			break;
		n = sscanf(buf, "%*6c%*6c%*6c%*6c %*f %*f %f", &lastf);
		if (n == 1) natoms++;
		else {
			strip_white(buf);
			if (!strcasecmp(buf, "END")) break;
		}
	}

	fseek(mf->f, fpos, SEEK_SET);
	return natoms;
}


// Reads an atom line from the G96 file
static int g96_rec(md_file *mf, md_atom *ma) {
	char buf[MAX_G96_LINE + 1];
	char atomnum[7];
	int n;

	// Check parameters
	if (!mf || !ma) return mdio_seterror(MDIO_BADPARAMS);

	// Read in a line, assuming it is an atom line
	do {
		if (mdio_readline(mf, buf, MAX_G96_LINE + 1, 0) < 0) return -1;
	} while (buf[0] == '#' || strlen(buf) == 0);

	n = sscanf(buf, "%6c%6c%6c%6c %f %f %f",
		ma->resid, ma->resname, ma->atomname, atomnum,
		&ma->pos[0], &ma->pos[1], &ma->pos[2]);
	if (n == 7) {
		atomnum[6] = 0;
		ma->resid[6] = 0;
		ma->resname[6] = 0;
		ma->atomname[6] = 0;

		strip_white(atomnum);
		strip_white(ma->resid);
		strip_white(ma->resname);
		strip_white(ma->atomname);

		ma->atomnum = atoi(atomnum);

		ma->pos[0] *= ANGS_PER_NM;
		ma->pos[1] *= ANGS_PER_NM;
		ma->pos[2] *= ANGS_PER_NM;

		return 0;
	}

	return mdio_seterror(MDIO_BADFORMAT);
}


// Reads a timestep from a G96 file and stores the data in
// the generic md_ts structure. Returns 0 on success or a
// negative number on error and sets mdio_errcode.
static int g96_timestep(md_file *mf, md_ts *ts) {
	char		buf[MAX_G96_LINE + 1];
	char		stripbuf[MAX_G96_LINE + 1];
	float		pos[3], x[3], y[3], z[3], *currAtom;
	long		fpos;
	int		n, i, boxItems;

	// Check parameters
	if (!mf || !ts) return mdio_seterror(MDIO_BADPARAMS);

  // Allocate data space for the timestep, using the number of atoms
  // determined by open_g96_read().
	ts->pos = (float *) malloc(sizeof(float) * 3 * ts->natoms);
	if (!ts->pos) {
		return mdio_seterror(MDIO_BADMALLOC);
	}
  currAtom = ts->pos;

	// The timesteps follow the header in a fixed block
	// format:
	//
	// TIMESTEP
	//         <step number> <time value>
	// END
	// POSITIONRED
	//     <x float> <y float> <z float>
	//     .         .         .
	//     .         .         .
	//     .         .         .
	// END
	// VELOCITYRED
	//     <x float> <y float> <z float>
	//     .         .         .
	//     .         .         .
	//     .         .         .
	// END
	// BOX
	//     <x float> <y float> <z float>
	// END
	//
	// -----
	//
	// The TIMESTEP, VELOCITY and BOX blocks are optional.
	// Floats are written in 15.9 precision.
	//
	// Reference: GROMACS 2.0 user manual
	//            http://rugmd4.chem.rug.nl/~gmx/online2.0/g96.html

	// First, look for an (optional) title block and skip it
	if (mdio_readline(mf, buf, MAX_G96_LINE + 1) < 0) return -1;

  if (!strcasecmp(buf, "TITLE")) {
    // skip over the text until we reach 'END'
    while (strcasecmp(buf, "END")) {
      if (mdio_readline(mf, buf, MAX_G96_LINE + 1) < 0) return -1;
    }

    // Read in the next line
    if (mdio_readline(mf, buf, MAX_G96_LINE + 1) < 0) return -1;
  }

	// Next, look for a timestep block
	if (!strcasecmp(buf, "TIMESTEP")) {
		// Read in the value line
		if (mdio_readline(mf, buf, MAX_G96_LINE + 1) < 0) return -1;

		// Extract the time value and the timestep index
		n = sscanf(buf, "%d %f", &ts->step, &ts->time);
		if (n != 2) return mdio_seterror(MDIO_BADFORMAT);

		// Read the "END" line
		if (mdio_readline(mf, buf, MAX_G96_LINE + 1) < 0) return -1;
		if (strcasecmp(buf, "END"))
			return mdio_seterror(MDIO_BADFORMAT);

		// Read in the next line
		if (mdio_readline(mf, buf, MAX_G96_LINE + 1) < 0) return -1;
	}
	else {
		// No timestep specified -- set to zero
		ts->step = 0;
		ts->time = 0;
	}

	// At this point a POSITION or POSITIONRED block
	// is REQUIRED by the format
	if (!strcasecmp(buf, "POSITIONRED")) {

    // So now we read in some atoms
    i = 0;
		while (i < ts->natoms) {
			// Read in an atom
			if (mdio_readline(mf, buf, MAX_G96_LINE + 1) < 0)
				return -1;
 
      // We shouldn't reach the end yet
      if (!strcasecmp(buf, "END"))
        return mdio_seterror(MDIO_BADFORMAT);

			// Get the x,y,z coordinates
			n = sscanf(buf, "%f %f %f", &pos[0], &pos[1], &pos[2]);
      
      // Ignore improperly formatted lines
			if (n == 3) {
				pos[0] *= ANGS_PER_NM;
				pos[1] *= ANGS_PER_NM;
				pos[2] *= ANGS_PER_NM;

				// Copy the atom data into the array
				memcpy(currAtom, pos, sizeof(float) * 3);
        currAtom += 3;
        i++;
			}
		}
	}
	else if (!strcasecmp(buf, "POSITION") || !strcasecmp(buf, "REFPOSITION")) {
		/*
		char resnum[7];
		char resname[7];
		char atomname[7];
		char atomnum[7];
		*/

		// So now we read in some atoms
    i = 0;
		while (i < ts->natoms) {
			// Read in the first line
			if (mdio_readline(mf, buf, MAX_G96_LINE + 1, 0) < 0)
				return -1;
 
      // We shouldn't reach the end yet
      strcpy(stripbuf, buf);
      strip_white(stripbuf); 
      if (!strcasecmp(stripbuf, "END"))
        return mdio_seterror(MDIO_BADFORMAT);

			// Get the x,y,z coordinates and name data
			n = sscanf(buf, "%*6c%*6c%*6c%*6c %f %f %f",
				&pos[0], &pos[1], &pos[2]);

      // Ignore improperly formatted lines
			if (n == 3) {
				pos[0] *= ANGS_PER_NM;
				pos[1] *= ANGS_PER_NM;
				pos[2] *= ANGS_PER_NM;

				// Copy the atom data into the linked list item
				memcpy(currAtom, pos, sizeof(float) * 3);
				currAtom += 3;
        i++;
			}
		}
	}
	else {
		return mdio_seterror(MDIO_BADFORMAT);
	}

  // Read the END keyword
  if (mdio_readline(mf, buf, MAX_G96_LINE + 1) < 0)
    return -1;
  if (strcasecmp(buf, "END"))
    return mdio_seterror(MDIO_BADFORMAT);

	// ... another problem: there may or may not be a VELOCITY
	// block or a BOX block, so we need to read one line beyond
	// the POSITION block to determine this. If neither VEL. nor
	// BOX are present we've read a line too far and infringed
	// on the next timestep, so we need to keep track of the
	// position now for a possible fseek() later to backtrack.
	fpos = ftell(mf->f);

	// Now we must read in the velocities and the box, if present
	if (mdio_readline(mf, buf, MAX_G96_LINE + 1) < 0) {
    // It's okay if we end the file here; any other errors need to be
    // reported.
    if (mdio_errcode == MDIO_EOF) 
      return mdio_seterror(MDIO_SUCCESS);
    else 
      return -1;
  }

	// Is there a velocity block present ?
	if (!strcasecmp(buf, "VELOCITY") || !strcasecmp(buf, "VELOCITYRED")) {
		// Ignore all the coordinates - VMD doesn't use them
		for (;;) {
			if (mdio_readline(mf, buf, MAX_G96_LINE + 1) < 0)
				return -1;
			if (!strcasecmp(buf, "END")) break;
		}

		// Again, record our position because we may need
		// to fseek here later if we read too far.
		fpos = ftell(mf->f);

		// Go ahead and read the next line.
		if (mdio_readline(mf, buf, MAX_G96_LINE + 1) < 0) return -1;
	}

	// Is there a box present ?
	if (!strcasecmp(buf, "BOX")) {
		if (mdio_readline(mf, buf, MAX_G96_LINE + 1) < 0) return -1;
    boxItems = sscanf(buf, " %f %f %f %f %f %f %f %f %f", 
               &x[0], &y[1], &z[2], &x[1], &x[2], &y[0], &y[2], &z[0], &z[1]);
    if (boxItems == 3) {
      x[1] = x[2] = 0;
      y[0] = y[2] = 0;
      z[0] = z[1] = 0;
    }
    else if (boxItems != 9) 
      return mdio_seterror(MDIO_BADFORMAT);

    // Allocate the box and convert the vectors.
    ts->box = (md_box *) malloc(sizeof(md_box));
    if (mdio_readbox(ts->box, x, y, z) < 0) {
      free(ts->box);
      ts->box = NULL;
      return mdio_seterror(MDIO_BADFORMAT);
    }

		if (mdio_readline(mf, buf, MAX_G96_LINE + 1) < 0) {
      free(ts->box);
      ts->box = NULL;
      return -1;
    }
		if (strcasecmp(buf, "END")) {
      free(ts->box);
      ts->box = NULL;
			return mdio_seterror(MDIO_BADFORMAT);
    }
	}
	else {
		// We have read too far, so fseek back to the
		// last known safe position so we don't return
		// with the file pointer set infringing on the
		// next timestep data.
		fseek(mf->f, fpos, SEEK_SET);
	}

	// We're done!
	return mdio_seterror(MDIO_SUCCESS);
}


// Attempts to read header data from a GROMACS structure file
// The GROMACS header format is as follows (fixed, 2 lines ASCII):
// <title> [ n= <timevalue> ]
//     <num atoms>
static int gro_header(md_file *mf, char *title, int titlelen, float *timeval,
               int *natoms, int rewind) {
  char buf[MAX_GRO_LINE + 1];
  long fpos;
  char *p;

  // Check parameters
  if (!mf)
    return mdio_seterror(MDIO_BADPARAMS);

  // Get the current file position for rewinding later
  fpos = ftell(mf->f);

  // The header consists of 2 lines - get the first line
  if (mdio_readline(mf, buf, MAX_GRO_LINE + 1) < 0) return -1;

  // The timevalue can be included in the title string
  // after a "t=" prefix.
  if ((p = (char *) strstr(buf, "t="))) {
    char *q = p;
    *(q--) = 0;

    // Skip the `t=' and strip whitespace from
    // the resulting strings
    p += 2;
    strip_white(p);
    strip_white(buf);

    // Grab the timevalue from the title string
    if (timeval) *timeval = (float) atof(p);
  } else {
    // No timevalue - just copy the string
    if (timeval) *timeval = 0;
  }

  // Copy the title string
  if (title && titlelen) strncpy(title, buf, titlelen);

  // Get the second line and grab the number of atoms
  if (mdio_readline(mf, buf, MAX_GRO_LINE + 1) < 0) return -1;

  // Store the number of atoms
  if (natoms && (!(*natoms = atoi(buf))))
    return mdio_seterror(MDIO_BADFORMAT);

  // Now we rewind the file so that subsequent calls to
  // gro_timestep() will succeed. gro_timestep() requires
  // the header to be at the current file pointer.
  if (rewind)
    fseek(mf->f, fpos, SEEK_SET);

  return 0; // Done!
}


// Reads one atom record from a GROMACS file. Returns GMX_SUCCESS
// on success or a negative number on error.
//
// Record format (one line, fixed):
//    rrrrrRRRRRaaaaaAAAAA <x pos> <y pos> <z pos> <x vel> <y vel> <z vel>
//
//    r = residue number
//    R = residue name
//    a = atom name
//    A = atom number
//
static int gro_rec(md_file *mf, md_atom *ma) {
  char buf[MAX_GRO_LINE + 1];
  char atomnum[6];
  char xposc[12], yposc[12], zposc[12];
  int n;

  if (!mf)
    return mdio_seterror(MDIO_BADPARAMS);

  do {
    if (mdio_readline(mf, buf, MAX_GRO_LINE + 1, 0) < 0)
      return -1;
  } while (buf[0] == '#' || !strlen(buf));

  // Read in the fields
  n = sscanf(buf, "%5c%5c%5c%5c%8c%8c%8c", 
             ma->resid, ma->resname, ma->atomname, atomnum, 
             xposc, yposc, zposc);

  if (n != 7)
    return mdio_seterror(MDIO_BADFORMAT);

  // Null terminate the strings
  ma->resname[5] = 0;
  ma->atomname[5] = 0;
  ma->resid[5] = 0;
  atomnum[5] = 0;
  xposc[8] = 0;
  yposc[8] = 0;
  zposc[8] = 0;
 
  if ((sscanf(xposc, "%f", &ma->pos[0]) != 1) ||
      (sscanf(yposc, "%f", &ma->pos[1]) != 1) ||
      (sscanf(zposc, "%f", &ma->pos[2]) != 1)) {
    return mdio_seterror(MDIO_BADFORMAT);
  }

  // Convert strings to numbers
  strip_white(atomnum);
  ma->atomnum = atoi(atomnum);

  // Convert nanometers to angstroms
  ma->pos[0] *= ANGS_PER_NM;
  ma->pos[1] *= ANGS_PER_NM;
  ma->pos[2] *= ANGS_PER_NM;

  // Strip leading and trailing whitespace
  strip_white(ma->atomname);
  strip_white(ma->resname);
  strip_white(ma->resid);

  return 0;
}


// Reads in a timestep from a .gro file. Ignores the data
// not needed for a timestep, so is a little faster than
// calling gro_rec() for each atom. Also reads in the
// header block.
//
static int gro_timestep(md_file *mf, md_ts *ts) {
	char buf[MAX_GRO_LINE + 1];
	long coord;
	int i, n, boxItems;
  float x[3], y[3], z[3];
  char xposc[12], yposc[12], zposc[12];

  if (!mf || !ts) 
    return mdio_seterror(MDIO_BADPARAMS);

  if (gro_header(mf, NULL, 0, &ts->time, &ts->natoms, 0) < 0)
    return -1;

  ts->pos = (float *) malloc(3 * sizeof(float) * ts->natoms);
  if (!ts->pos)
    return mdio_seterror(MDIO_BADMALLOC);

  coord = 0;
  for (i = 0; i < ts->natoms; i++) {
    if (mdio_readline(mf, buf, MAX_GRO_LINE + 1, 0) < 0) {
      free(ts->pos);
      return -1;
    }
	
    n = sscanf(buf, "%*5c%*5c%*5c%*5c%8c%8c%8c", xposc, yposc, zposc);
    if (n != 3) 
      return mdio_seterror(MDIO_BADFORMAT);

    if ((sscanf(xposc, "%f", &ts->pos[coord    ]) != 1) ||
        (sscanf(yposc, "%f", &ts->pos[coord + 1]) != 1) ||
        (sscanf(zposc, "%f", &ts->pos[coord + 2]) != 1)) {
      return mdio_seterror(MDIO_BADFORMAT);
    }

    ts->pos[coord    ] *= ANGS_PER_NM;
    ts->pos[coord + 1] *= ANGS_PER_NM;
    ts->pos[coord + 2] *= ANGS_PER_NM;

    coord += 3;
  }

  // Read the box, stored as three vectors representing its edges
  if (mdio_readline(mf, buf, MAX_GRO_LINE + 1, 0) < 0) {
    free(ts->pos);
    return -1;
  }

  boxItems = sscanf(buf, " %f %f %f %f %f %f %f %f %f", 
             &x[0], &y[1], &z[2], &x[1], &x[2], &y[0], &y[2], &z[0], &z[1]);

  // File may only include three scalars for the box information -- if
  // that's the case, the box is orthoganal.
  if (boxItems == 3) {
    x[1] = x[2] = 0;
    y[0] = y[2] = 0;
    z[0] = z[1] = 0;
  } else if (boxItems != 9) {
    free(ts->pos);
    return -1;
  }

  // Allocate the box and convert the vectors.
  ts->box = (md_box *) malloc(sizeof(md_box));
  if (mdio_readbox(ts->box, x, y, z) < 0) {
    free(ts->pos);
    free(ts->box);
    ts->box = NULL;
    return -1;
  }

  return 0;
}


// Attempts to read header data from a .trX trajectory file
//
// The .trX header format is as follows:
//
//	4 bytes		- magic number (0x07C9)
//	...
//
static int trx_header(md_file *mf, int rewind) {
	int magic;
	trx_hdr *hdr;
	long fpos;

	if (!mf) return mdio_seterror(MDIO_BADPARAMS);

	// In case we need to rewind
	fpos = ftell(mf->f);

	// We need to store some data to the trX header data
	// structure inside the md_file structure
	hdr = mf->trx;
	if (!mf->trx) return mdio_seterror(MDIO_BADPARAMS);

	// Read the magic number
	if (trx_int(mf, &magic) < 0) return -1;
	if (magic != TRX_MAGIC) {
		// Try reverse endianism
		swap4_aligned(&magic, 1);
		if (magic != TRX_MAGIC) return mdio_seterror(MDIO_BADFORMAT);

		// Enable byte swapping (actually works, too!)
		mf->rev = 1;
	}

	// Read the version number. 
        // XXX. this is not the version number, but the storage size
	// of the following XDR encoded string.
	// the 'title' string is in fact the version identifier.
	// since VMD does not use any of that, it does no harm,
	// but is should still be fixed occasionally. AK 2005/01/08.

	if(mf->fmt!=MDFMT_TRJ) {
		// It appears that TRJ files either don't contain a version
		// number or don't have a length-delimiter on the string,
		// whereas TRR files do contain both.  Thus, with TRJ, we just
		// assume that the version number is the string length and 
		// just hope for the best. -- WLD 2006/07/09
		if (trx_int(mf, &hdr->version) < 0) return -1;
	}

	// Read in the title string
	if (trx_string(mf, hdr->title, MAX_TRX_TITLE) < 0)
		return -1;

	// Read in some size data
	if (trx_int(mf, &hdr->ir_size) < 0) return -1;
	if (trx_int(mf, &hdr->e_size) < 0) return -1;
	if (trx_int(mf, &hdr->box_size) < 0) return -1;
	if (trx_int(mf, &hdr->vir_size) < 0) return -1;
	if (trx_int(mf, &hdr->pres_size) < 0) return -1;
	if (trx_int(mf, &hdr->top_size) < 0) return -1;
	if (trx_int(mf, &hdr->sym_size) < 0) return -1;
	if (trx_int(mf, &hdr->x_size) < 0) return -1;
	if (trx_int(mf, &hdr->v_size) < 0) return -1;
	if (trx_int(mf, &hdr->f_size) < 0) return -1;
	if (trx_int(mf, &hdr->natoms) < 0) return -1;
	if (trx_int(mf, &hdr->step) < 0) return -1;
	if (trx_int(mf, &hdr->nre) < 0) return -1;

	// Make sure there are atoms...
	if (!hdr->natoms) return mdio_seterror(MDIO_BADFORMAT);

	// Try to determine precision (float? double?)
	if (hdr->x_size) mf->prec = hdr->x_size / (hdr->natoms * 3);
	else if (hdr->v_size) mf->prec = hdr->v_size / (hdr->natoms * 3);
	else if (hdr->f_size) mf->prec = hdr->f_size / (hdr->natoms * 3);
	else return mdio_seterror(MDIO_BADPRECISION);

	if (mf->prec != sizeof(float) && mf->prec != sizeof(double)) {
		// We have no data types this size! The
		// file must've been generated on another
		// platform
		return mdio_seterror(MDIO_BADPRECISION);
	}

	// Read in timestep and lambda
	if (trx_real(mf, &hdr->t) < 0) return -1;
	if (trx_real(mf, &hdr->lambda) < 0) return -1;

	// Rewind if necessary
	if (rewind) fseek(mf->f, fpos, SEEK_SET);

	return 0;
}


// Reads in an integer and stores it in y. Returns GMX_SUCCESS
// on success or a negative number on error.
static int trx_int(md_file *mf, int *y) {
	if (!mf) return mdio_seterror(MDIO_BADPARAMS);

        // sanity check.
        if (sizeof(int) != 4) return mdio_seterror(MDIO_SIZEERROR);

	if (y) {
		if (fread(y, 4, 1, mf->f) != 1)
			return mdio_seterror(MDIO_IOERROR);
		if (mf->rev) swap4_aligned(y, 1);
	}
	else if (fseek(mf->f, 4, SEEK_CUR) != 0)
		return mdio_seterror(MDIO_IOERROR);

	return mdio_seterror(MDIO_SUCCESS);
}


// Reads in either a float or a double, depending on the
// precision, and stores that number in y. Returns
// GMX_SUCCESS on success or a negative number on error.
static int trx_real(md_file *mf, float *y) {
	double x;

	if (!mf) return mdio_seterror(MDIO_BADPARAMS);

	switch (mf->prec) {
		case sizeof(float):
			if (!y) {
				if (fseek(mf->f, mf->prec, SEEK_CUR) != 0)
					return mdio_seterror(MDIO_IOERROR);
			} else {
				if (fread(y, mf->prec, 1, mf->f) != 1)
					return mdio_seterror(MDIO_IOERROR);
				if (mf->rev) swap4_aligned(y, 1);
			}
			return mdio_seterror(MDIO_SUCCESS);

		case sizeof(double):
			if (!y) {
				if (fseek(mf->f, mf->prec, SEEK_CUR) != 0)
					return mdio_seterror(MDIO_IOERROR);
			} else {
				if (fread(&x, mf->prec, 1, mf->f) != 1)
					return mdio_seterror(MDIO_IOERROR);
				if (mf->rev) swap8_aligned(&x, 1);
				*y = (float) x;
			}
			return mdio_seterror(MDIO_SUCCESS);

		default:
			return mdio_seterror(MDIO_BADPRECISION);
	}

}


// Reads in a real-valued vector (taking precision into account).
// Stores the vector in vec, and returns GMX_SUCCESS on success
// or a negative number on error.
static int trx_rvector(md_file *mf, float *vec) {
	if (!mf) return mdio_seterror(MDIO_BADPARAMS);

	if (!vec) {
		if (trx_real(mf, NULL) < 0) return -1;
		if (trx_real(mf, NULL) < 0) return -1;
		if (trx_real(mf, NULL) < 0) return -1;
		return mdio_seterror(MDIO_SUCCESS);
	} else {
		if (trx_real(mf, &vec[0]) < 0) return -1;
		if (trx_real(mf, &vec[1]) < 0) return -1;
		if (trx_real(mf, &vec[2]) < 0) return -1;
		return mdio_seterror(MDIO_SUCCESS);
	}
}


// Reads in a string by first reading an integer containing the
// string's length, then reading in the string itself and storing
// it in str. If the length is greater than max, it is truncated
// and the rest of the string is skipped in the file. Returns the
// length of the string on success or a negative number on error.
static int trx_string(md_file *mf, char *str, int max) {
	int size;
  size_t ssize;

	if (!mf) return mdio_seterror(MDIO_BADPARAMS);

	if (trx_int(mf, &size) < 0) return -1;
  ssize = (size_t)size;

	if (str && size <= max) {
		if (fread(str, 1, size, mf->f) != ssize)
			return mdio_seterror(MDIO_IOERROR);
		str[size] = 0;
		return size;
	} else if (str) {
		if (fread(str, 1, max, mf->f) != ssize)
			return mdio_seterror(MDIO_IOERROR);
		if (fseek(mf->f, size - max, SEEK_CUR) != 0)
			return mdio_seterror(MDIO_IOERROR);
		str[max] = 0;
		return max;
	} else {
		if (fseek(mf->f, size, SEEK_CUR) != 0)
			return mdio_seterror(MDIO_IOERROR);
		return 0;
	}
}


// Reads in a timestep frame from the .trX file and returns the
// data in a timestep structure. Returns NULL on error.
static int trx_timestep(md_file *mf, md_ts *ts) {
	int i;
  float x[3], y[3], z[3];
	trx_hdr *hdr;

	if (!mf || !ts) return mdio_seterror(MDIO_BADPARAMS);
	if (mf->fmt != MDFMT_TRJ && mf->fmt != MDFMT_TRR)
		return mdio_seterror(MDIO_WRONGFORMAT);

	// Read the header
	if (trx_header(mf) < 0) return -1;

	// We need some data from the trX header
	hdr = mf->trx;
	if (!hdr) return mdio_seterror(MDIO_BADPARAMS);

	if (hdr->box_size) { // XXX need to check value of box_size!!
		if (trx_rvector(mf, x) < 0) return -1;
		if (trx_rvector(mf, y) < 0) return -1;
		if (trx_rvector(mf, z) < 0) return -1;
    // Allocate the box and convert the vectors.
    ts->box = (md_box *) malloc(sizeof(md_box));
    if (mdio_readbox(ts->box, x, y, z) < 0) {
      free(ts->box);
      ts->box = NULL;
      return -1;
    }
	}

	if (hdr->vir_size) {
		if (trx_rvector(mf, NULL) < 0) return -1;
		if (trx_rvector(mf, NULL) < 0) return -1;
		if (trx_rvector(mf, NULL) < 0) return -1;
	}

        if (hdr->pres_size) {
                if (trx_rvector(mf, NULL) < 0) return -1;
                if (trx_rvector(mf, NULL) < 0) return -1;
                if (trx_rvector(mf, NULL) < 0) return -1;
        }

        if (hdr->x_size) {
                ts->pos = (float *) malloc(sizeof(float) * 3 * hdr->natoms);
                if (!ts->pos) return mdio_seterror(MDIO_BADMALLOC);

		ts->natoms = hdr->natoms;

		for (i = 0; i < hdr->natoms; i++) {
			if (trx_rvector(mf, &ts->pos[i * 3]) < 0) {
				mdio_tsfree(ts, 1);
				return -1;
			}
			ts->pos[i * 3] *= ANGS_PER_NM;
			ts->pos[i * 3 + 1] *= ANGS_PER_NM;
			ts->pos[i * 3 + 2] *= ANGS_PER_NM;
		}
        }

        if (hdr->v_size) {
		for (i = 0; i < hdr->natoms; i++) {
			if (trx_rvector(mf, NULL) < 0) {
				mdio_tsfree(ts, 1);
				return -1;
			}
		}
        }

        if (hdr->f_size) {
		for (i = 0; i < hdr->natoms; i++) {
			if (trx_rvector(mf, NULL) < 0) {
				mdio_tsfree(ts, 1);
				return -1;
			}
		}
        }

	return mdio_seterror(MDIO_SUCCESS);
}


// writes an int in big endian. Returns GMX_SUCCESS
// on success or a negative number on error.
static int put_trx_int(md_file *mf, int y) {
      if (!mf) return mdio_seterror(MDIO_BADPARAMS);

      // sanity check.
      if (sizeof(int) != 4) return mdio_seterror(MDIO_SIZEERROR);

      if (mf->rev) swap4_aligned(&y, 1);
      if (fwrite(&y, 4, 1, mf->f) != 1)
    return mdio_seterror(MDIO_IOERROR);

  return mdio_seterror(MDIO_SUCCESS);
}

// writes a real in big-endian. Returns GMX_SUCCESS
// on success or a negative number on error.
static int put_trx_real(md_file *mf, float y) {
      if (!mf) return mdio_seterror(MDIO_BADPARAMS);

      if (mf->rev) swap4_aligned(&y, 1);
      if (fwrite(&y, 4, 1, mf->f) != 1)
        return mdio_seterror(MDIO_IOERROR);

      return mdio_seterror(MDIO_SUCCESS);
}


// writes an xdr encoded string. Returns GMX_SUCCESS
// on success or a negative number on error.
static int put_trx_string(md_file *mf, const char *s) {
	if (!mf || !s) return mdio_seterror(MDIO_BADPARAMS);
        
        // write: size of object, string length, string data
        size_t len = strlen(s);
        if ( put_trx_int(mf, len+1)
             || put_trx_int(mf, len)
             || (fwrite(s, len, 1, mf->f) != 1))
          return mdio_seterror(MDIO_IOERROR);

	return mdio_seterror(MDIO_SUCCESS);
}


// xtc_int() - reads an integer from an xtc file
static int xtc_int(md_file *mf, int *i) {
	unsigned char c[4];

	if (!mf) return mdio_seterror(MDIO_BADPARAMS);
        // sanity check.
        if (sizeof(int) != 4) return mdio_seterror(MDIO_SIZEERROR);

	if (fread(c, 1, 4, mf->f) != 4) {
		if (feof(mf->f)) return mdio_seterror(MDIO_EOF);
		else if (ferror(mf->f)) return mdio_seterror(MDIO_IOERROR);
		else return mdio_seterror(MDIO_UNKNOWNERROR);
	}

	if (i) *i = c[3] + (c[2] << 8) + (c[1] << 16) + (c[0] << 24);
	return mdio_seterror(MDIO_SUCCESS);
}


// xtc_float() - reads a float from an xtc file
static int xtc_float(md_file *mf, float *f) {
	unsigned char c[4];
	int i;

	if (!mf) return mdio_seterror(MDIO_BADPARAMS);

	if (fread(c, 1, 4, mf->f) != 4) {
		if (feof(mf->f)) return mdio_seterror(MDIO_EOF);
		else if (ferror(mf->f)) return mdio_seterror(MDIO_IOERROR);
		else return mdio_seterror(MDIO_UNKNOWNERROR);
	}

	if (f) {
		// By reading the number in as an integer and then
		// copying it to a floating point number we can
		// ensure proper endianness
		i = c[3] + (c[2] << 8) + (c[1] << 16) + (c[0] << 24);
		memcpy(f, &i, 4);
	}
	return mdio_seterror(MDIO_SUCCESS);
}


// xtc_data() - reads a specific amount of data from an xtc
// file using the xdr format.
static int xtc_data(md_file *mf, char *buf, int len) {
	if (!mf || len < 1) return mdio_seterror(MDIO_BADPARAMS);
  size_t slen = (size_t)len;
	if (buf) {
		if (fread(buf, 1, slen, mf->f) != slen) {
			if (feof(mf->f)) return mdio_seterror(MDIO_EOF);
			if (ferror(mf->f)) return mdio_seterror(MDIO_IOERROR);
			else return mdio_seterror(MDIO_UNKNOWNERROR);
		}
		if (len % 4) {
			if (fseek(mf->f, 4 - (len % 4), SEEK_CUR)) {
				if (feof(mf->f)) return mdio_seterror(MDIO_EOF);
				if (ferror(mf->f)) return mdio_seterror(MDIO_IOERROR);
				else return mdio_seterror(MDIO_UNKNOWNERROR);
			}
		}
	}
	else {
		int newlen;
		newlen = len;
		if (len % 4) newlen += (4 - (len % 4));
		if (fseek(mf->f, newlen, SEEK_CUR)) {
			if (feof(mf->f)) return mdio_seterror(MDIO_EOF);
			if (ferror(mf->f)) return mdio_seterror(MDIO_IOERROR);
			else return mdio_seterror(MDIO_UNKNOWNERROR);
		}
	}
	return len;
}


// xtc_timestep() - reads a timestep from an .xtc file.
static int xtc_timestep(md_file *mf, md_ts *ts) {
	int n;
	float f, x[3], y[3], z[3];

	int size = 0; // explicitly initialized to zero.
	float precision;

	if (!mf || !ts) return mdio_seterror(MDIO_BADPARAMS);
	if (!mf->f) return mdio_seterror(MDIO_BADPARAMS);
	if (mf->fmt != MDFMT_XTC) return mdio_seterror(MDIO_WRONGFORMAT);

	// Check magic number
	if (xtc_int(mf, &n) < 0) return -1;
	if (n != XTC_MAGIC) return mdio_seterror(MDIO_BADFORMAT);

	// Get number of atoms
	if (xtc_int(mf, &n) < 0) return -1;
	ts->natoms = n;

	// Get the simulation step
	if (xtc_int(mf, &n) < 0) return -1;
	ts->step = n;

	// Get the time value
	if (xtc_float(mf, &f) < 0) return -1;
	ts->time = f;

	// Read the basis vectors of the box
  if ( (xtc_float(mf, &x[0]) < 0) ||
       (xtc_float(mf, &x[1]) < 0) ||
       (xtc_float(mf, &x[2]) < 0) ||
       (xtc_float(mf, &y[0]) < 0) ||
       (xtc_float(mf, &y[1]) < 0) ||
       (xtc_float(mf, &y[2]) < 0) ||
       (xtc_float(mf, &z[0]) < 0) ||
       (xtc_float(mf, &z[1]) < 0) ||
       (xtc_float(mf, &z[2]) < 0) )
    return -1;
  // Allocate the box and convert the vectors.
  ts->box = (md_box *) malloc(sizeof(md_box));
  if (mdio_readbox(ts->box, x, y, z) < 0) {
    free(ts->box);
    ts->box = NULL;
    return -1;
  }

	ts->pos = (float *) malloc(sizeof(float) * 3 * ts->natoms);
	if (!ts->pos) return mdio_seterror(MDIO_BADMALLOC);
	n = xtc_3dfcoord(mf, ts->pos, &size, &precision);
	if (n < 0) return -1;

	/* Now we're left with the job of scaling... */
	for (n = 0; n < ts->natoms * 3; n++)
		ts->pos[n] *= ANGS_PER_NM;

	return mdio_seterror(MDIO_SUCCESS);
}


///////////////////////////////////////////////////////////////////////
// This algorithm is an implementation of the 3dfcoord algorithm
// written by Frans van Hoesel (hoesel@chem.rug.nl) as part of the
// Europort project in 1995.
///////////////////////////////////////////////////////////////////////

// integer table used in decompression
static int xtc_magicints[] = {
	0, 0, 0, 0, 0, 0, 0, 0, 0,8, 10, 12, 16, 20, 25, 32, 40, 50, 64,
	80, 101, 128, 161, 203, 256, 322, 406, 512, 645, 812, 1024, 1290,
	1625, 2048, 2580, 3250, 4096, 5060, 6501, 8192, 10321, 13003, 16384,
	20642, 26007, 32768, 41285, 52015, 65536, 82570, 104031, 131072,
	165140, 208063, 262144, 330280, 416127, 524287, 660561, 832255,
	1048576, 1321122, 1664510, 2097152, 2642245, 3329021, 4194304,
	5284491, 6658042, 8388607, 10568983, 13316085, 16777216 };

#define FIRSTIDX 9
/* note that magicints[FIRSTIDX-1] == 0 */
#define LASTIDX (sizeof(xtc_magicints) / sizeof(*xtc_magicints))


// returns the number of bits in the binary expansion of
// the given integer.
static int xtc_sizeofint(int size) {
	unsigned int num = 1;
  unsigned int ssize = (unsigned int)size;
	int nbits = 0;

	while (ssize >= num && nbits < 32) {
		nbits++;
		num <<= 1;
	}
	return nbits;
}

// calculates the number of bits a set of integers, when compressed,
// will take up.
static int xtc_sizeofints(int nints, unsigned int *sizes) {
	int i;
  unsigned int num;
	unsigned int nbytes, nbits, bytes[32], bytecnt, tmp;
	nbytes = 1;
	bytes[0] = 1;
	nbits = 0;
	for (i=0; i < nints; i++) {	
		tmp = 0;
		for (bytecnt = 0; bytecnt < nbytes; bytecnt++) {
			tmp = bytes[bytecnt] * sizes[i] + tmp;
			bytes[bytecnt] = tmp & 0xff;
			tmp >>= 8;
		}
		while (tmp != 0) {
			bytes[bytecnt++] = tmp & 0xff;
			tmp >>= 8;
		}
		nbytes = bytecnt;
	}
	num = 1;
	nbytes--;
	while (bytes[nbytes] >= num) {
		nbits++;
		num *= 2;
	}
	return nbits + nbytes * 8;
}

// reads bits from a buffer.    
static int xtc_receivebits(int *buf, int nbits) {
	int cnt, num; 
	unsigned int lastbits, lastbyte;
	unsigned char * cbuf;
	int mask = (1 << nbits) -1;

	cbuf = ((unsigned char *)buf) + 3 * sizeof(*buf);
	cnt = buf[0];
	lastbits = (unsigned int) buf[1];
	lastbyte = (unsigned int) buf[2];

	num = 0;
	while (nbits >= 8) {
		lastbyte = ( lastbyte << 8 ) | cbuf[cnt++];
		num |=  (lastbyte >> lastbits) << (nbits - 8);
		nbits -=8;
	}
	if (nbits > 0) {
		if (lastbits < (unsigned int)nbits) {
			lastbits += 8;
			lastbyte = (lastbyte << 8) | cbuf[cnt++];
		}
		lastbits -= nbits;
		num |= (lastbyte >> lastbits) & ((1 << nbits) -1);
	}
	num &= mask;
	buf[0] = cnt;
	buf[1] = lastbits;
	buf[2] = lastbyte;
	return num; 
}

// decompresses small integers from the buffer
// sizes parameter has to be non-zero to prevent divide-by-zero
static void xtc_receiveints(int *buf, const int nints, int nbits,
			unsigned int *sizes, int *nums) {
	int bytes[32];
	int i, j, nbytes, p, num;

	bytes[1] = bytes[2] = bytes[3] = 0;
	nbytes = 0;
	while (nbits > 8) {
		bytes[nbytes++] = xtc_receivebits(buf, 8);
		nbits -= 8;
	}
	if (nbits > 0) {
		bytes[nbytes++] = xtc_receivebits(buf, nbits);
	}
	for (i = nints-1; i > 0; i--) {
		num = 0;
		for (j = nbytes-1; j >=0; j--) {
			num = (num << 8) | bytes[j];
			p = num / sizes[i];
			bytes[j] = p;
			num = num - p * sizes[i];
		}
		nums[i] = num;
	}
	nums[0] = bytes[0] | (bytes[1] << 8) | (bytes[2] << 16) | (bytes[3] << 24);
}

// function that actually reads and writes compressed coordinates    
static int xtc_3dfcoord(md_file *mf, float *fp, int *size, float *precision) {
	static int *ip = NULL;
	static int oldsize;
	static int *buf;

	int minint[3], maxint[3], *lip;
	int smallidx;
	unsigned sizeint[3], sizesmall[3], bitsizeint[3], size3;
	int flag, k;
	int small, smaller, i, is_smaller, run;
	float *lfp;
	int tmp, *thiscoord,  prevcoord[3];

	int bufsize, lsize;
	unsigned int bitsize;
	float inv_precision;

        /* avoid uninitialized data compiler warnings */
        bitsizeint[0] = 0;
        bitsizeint[1] = 0;
        bitsizeint[2] = 0;

	if (xtc_int(mf, &lsize) < 0) return -1;

	if (*size != 0 && lsize != *size) return mdio_seterror(MDIO_BADFORMAT);

	*size = lsize;
	size3 = *size * 3;
	if (*size <= 9) {
		for (i = 0; i < *size; i++) {
			if (xtc_float(mf, fp + (3 * i)) < 0) return -1;
			if (xtc_float(mf, fp + (3 * i) + 1) < 0) return -1;
			if (xtc_float(mf, fp + (3 * i) + 2) < 0) return -1;
		}
		return *size;
	}
	xtc_float(mf, precision);
	if (ip == NULL) {
		ip = (int *)malloc(size3 * sizeof(*ip));
		if (ip == NULL) return mdio_seterror(MDIO_BADMALLOC);
		bufsize = (int) (size3 * 1.2);
		buf = (int *)malloc(bufsize * sizeof(*buf));
		if (buf == NULL) return mdio_seterror(MDIO_BADMALLOC);
		oldsize = *size;
	} else if (*size > oldsize) {
		ip = (int *)realloc(ip, size3 * sizeof(*ip));
		if (ip == NULL) return mdio_seterror(MDIO_BADMALLOC);
		bufsize = (int) (size3 * 1.2);
		buf = (int *)realloc(buf, bufsize * sizeof(*buf));
		if (buf == NULL) return mdio_seterror(MDIO_BADMALLOC);
		oldsize = *size;
	}
	buf[0] = buf[1] = buf[2] = 0;

	xtc_int(mf, &(minint[0]));
	xtc_int(mf, &(minint[1]));
	xtc_int(mf, &(minint[2]));

	xtc_int(mf, &(maxint[0]));
	xtc_int(mf, &(maxint[1]));
	xtc_int(mf, &(maxint[2]));
		
	sizeint[0] = maxint[0] - minint[0]+1;
	sizeint[1] = maxint[1] - minint[1]+1;
	sizeint[2] = maxint[2] - minint[2]+1;
	
	/* check if one of the sizes is to big to be multiplied */
	if ((sizeint[0] | sizeint[1] | sizeint[2] ) > 0xffffff) {
		bitsizeint[0] = xtc_sizeofint(sizeint[0]);
		bitsizeint[1] = xtc_sizeofint(sizeint[1]);
		bitsizeint[2] = xtc_sizeofint(sizeint[2]);
		bitsize = 0; /* flag the use of large sizes */
	} else {
		bitsize = xtc_sizeofints(3, sizeint);
	}

	xtc_int(mf, &smallidx);
	smaller = xtc_magicints[FIRSTIDX > smallidx - 1 ? FIRSTIDX : smallidx - 1] / 2;
	small = xtc_magicints[smallidx] / 2;
	sizesmall[0] = sizesmall[1] = sizesmall[2] = xtc_magicints[smallidx];

	/* check for zero values that would yield corrupted data */
	if ( !sizesmall[0] || !sizesmall[1] || !sizesmall[2] ) {
		printf("XTC corrupted, sizesmall==0 (case 1)\n");
		return -1;
	}


	/* buf[0] holds the length in bytes */
	if (xtc_int(mf, &(buf[0])) < 0) return -1;

	if (xtc_data(mf, (char *) &buf[3], (int) buf[0]) < 0) return -1;

	buf[0] = buf[1] = buf[2] = 0;

	lfp = fp;
	inv_precision = 1.0f / (*precision);
	run = 0;
	i = 0;
	lip = ip;
	while (i < lsize) {
		thiscoord = (int *)(lip) + i * 3;

		if (bitsize == 0) {
			thiscoord[0] = xtc_receivebits(buf, bitsizeint[0]);
			thiscoord[1] = xtc_receivebits(buf, bitsizeint[1]);
			thiscoord[2] = xtc_receivebits(buf, bitsizeint[2]);
		} else {
			xtc_receiveints(buf, 3, bitsize, sizeint, thiscoord);
		}

		i++;
		thiscoord[0] += minint[0];
		thiscoord[1] += minint[1];
		thiscoord[2] += minint[2];

		prevcoord[0] = thiscoord[0];
		prevcoord[1] = thiscoord[1];
		prevcoord[2] = thiscoord[2];
 

		flag = xtc_receivebits(buf, 1);
		is_smaller = 0;
		if (flag == 1) {
			run = xtc_receivebits(buf, 5);
			is_smaller = run % 3;
			run -= is_smaller;
			is_smaller--;
		}
		if (run > 0) {
			thiscoord += 3;
			for (k = 0; k < run; k+=3) {
				xtc_receiveints(buf, 3, smallidx, sizesmall, thiscoord);
				i++;
				thiscoord[0] += prevcoord[0] - small;
				thiscoord[1] += prevcoord[1] - small;
				thiscoord[2] += prevcoord[2] - small;
				if (k == 0) {
					/* interchange first with second atom for better
					 * compression of water molecules
					 */
					tmp = thiscoord[0]; thiscoord[0] = prevcoord[0];
					prevcoord[0] = tmp;
					tmp = thiscoord[1]; thiscoord[1] = prevcoord[1];
					prevcoord[1] = tmp;
					tmp = thiscoord[2]; thiscoord[2] = prevcoord[2];
					prevcoord[2] = tmp;
					*lfp++ = prevcoord[0] * inv_precision;
					*lfp++ = prevcoord[1] * inv_precision;
					*lfp++ = prevcoord[2] * inv_precision;

					if ( !sizesmall[0] || !sizesmall[1] || !sizesmall[2] ) {
						printf("XTC corrupted, sizesmall==0 (case 2)\n");
						return -1;
					}

				} else {
					prevcoord[0] = thiscoord[0];
					prevcoord[1] = thiscoord[1];
					prevcoord[2] = thiscoord[2];
				}
				*lfp++ = thiscoord[0] * inv_precision;
				*lfp++ = thiscoord[1] * inv_precision;
				*lfp++ = thiscoord[2] * inv_precision;
			}
		} else {
			*lfp++ = thiscoord[0] * inv_precision;
			*lfp++ = thiscoord[1] * inv_precision;
			*lfp++ = thiscoord[2] * inv_precision;		
		}
		smallidx += is_smaller;
		if (is_smaller < 0) {
			small = smaller;
			if (smallidx > FIRSTIDX) {
				smaller = xtc_magicints[smallidx - 1] /2;
			} else {
				smaller = 0;
			}
		} else if (is_smaller > 0) {
			smaller = small;
			small = xtc_magicints[smallidx] / 2;
		}
		sizesmall[0] = sizesmall[1] = sizesmall[2] = xtc_magicints[smallidx] ;
	}
	return 1;
}
}
}
#endif
#endif
