include/tpxio.h

   1 /*
   2  * $Id$
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  *          GROningen MAchine for Chemical Simulations
   9  *
  10  *                        VERSION 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
  16  *
  17  * If you want to redistribute modifications, please consider that
  18  * scientific software is very special. Version control is crucial -
  19  * bugs must be traceable. We will be happy to consider code for
  20  * inclusion in the official distribution, but derived work must not
  21  * be called official GROMACS. Details are found in the README & COPYING
  22  * files - if they are missing, get the official version at www.gromacs.org.
  23  *
  24  * To help us fund GROMACS development, we humbly ask that you cite
  25  * the papers on the package - you can find them in the top README file.
  26  *
  27  * For more info, check our website at http://www.gromacs.org
  28  *
  29  * And Hey:
  30  * Getting the Right Output Means no Artefacts in Calculating Stuff
  31  */
  32
  33 #ifndef _tpxio_h
  34 #define _tpxio_h
  35
  36 #ifdef HAVE_CONFIG_H
  37 #include <config.h>
  38 #endif
  39
  40 #ifdef CPLUSPLUS
  41 extern "C" {
  42 #endif
  43
  44   /**************************************************************
  45    *
  46    * The routines in the corresponding c-file tpxio.c
  47    * are based on the lower level routines in gmxfio.c
  48    * The integer file pointer returned from open_tpx
  49    * can also be used with the routines in gmxfio.h
  50    *
  51    **************************************************************/
  52 #include "typedefs.h"
  53
  54 typedef struct
  55 {
  56   int   bIr;            /* Non zero if input_rec is present             */
  57   int   bBox;           /* Non zero if a box is present                 */
  58   int   bTop;           /* Non zero if a topology is present            */
  59   int   bX;             /* Non zero if coordinates are present          */
  60   int   bV;             /* Non zero if velocities are present           */
  61   int   bF;             /* Non zero if forces are present               */
  62
  63   int   natoms;         /* The total number of atoms                    */
  64   int   step;           /* Current step number                          */
  65   real  t;              /* Current time                                 */
  66   real  lambda;         /* Current value of lambda                      */
  67 } t_tpxheader;
  68
  69 /*
  70  * These routines handle reading and writing of preprocessed
  71  * topology files in any of the following formats:
  72  * TPR : topology in XDR format, portable accross platforms
  73  * TPB : binary topology, not portable accross platforms
  74  * TPA : ascii topology (possibbly huge)
  75  * TRR : trajectory in XDR format (non compressed)
  76  * TRJ : trajectory in binary format
  77  *
  78  * Files are written in the precision with which the source are compiled,
  79  * but double and single precision can be read by either.
  80  */
  81
  82 extern int open_tpx(char *fn,char *mode);
  83 /* Return an integer corresponding to the file you have just opened */
  84
  85 extern void close_tpx(int fp);
  86 /*  Close the file corresponding to fp */
  87
  88 extern void read_tpxheader(char *fn,t_tpxheader *tpx, bool TopOnlyOK, int *version, int *generation);
  89 /* Read the header from a tpx file and then close it again.
  90  * By setting TopOnlyOK to true, it is possible to read future
  91  * versions too (we skip the changed inputrec), provided we havent
  92  * changed the topology description. If it is possible to read
  93  * the inputrec it will still be done even if TopOnlyOK is TRUE.
  94  *
  95  * The version and generation if the topology (see top of tpxio.c)
  96  * are returned in the two last arguments.
  97  */
  98
  99 extern void write_tpx(char *fn,int step,real t,real lambda,
 100                       t_inputrec *ir,rvec *box,int natoms,
 101                       rvec *x,rvec *v,rvec *f,t_topology *top);
 102 /* Write a file, and close it again.
 103  * If fn == NULL, an efTPA file will be written to stdout (which
 104  * will not be closed afterwards)
 105  */
 106
 107 extern void read_tpx(char *fn,int *step,real *t,real *lambda,
 108                      t_inputrec *ir,rvec *box,int *natoms,
 109                      rvec *x,rvec *v,rvec *f,t_topology *top);
 110 /* Read a file, and close it again.
 111  * If fn == NULL, an efTPA file will be read from stdin (which
 112  * will not be closed afterwards)
 113  */
 114
 115 extern bool fn2bTPX(char *file);
 116 /* return if *file is one of the TPX file types */
 117
 118 extern bool read_tps_conf(char *infile,char *title,t_topology *top,
 119                           rvec **x,rvec **v,matrix box,bool bMass);
 120 /* Read title, top.atoms, x, v (if not NULL) and box from an STX file,
 121  * memory for atoms, x and v will be allocated.
 122  * Return TRUE if a complete topology was read.
 123  * If infile is a TPX file read the whole top,
 124  * else if bMass=TRUE, read the masses into top.atoms from the mass database.
 125  */
 126
 127 #ifdef CPLUSPLUS
 128 }
 129 #endif
 130
 131 #endif