hillclimber 0.1.6__cp314-cp314t-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl

plumed/_lib/include/plumed/molfile/Gromacs.h

@@ -0,0 +1,2013 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+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: 1.36 $       $Date: 2020/01/09 16:21:28 $
+ ***************************************************************************/
+
+/*
+ * 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