include/xtcio.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gromacs Runs On Most of All Computer Systems
  34  */
  35
  36 #ifndef _xtcio_h
  37 #define _xtcio_h
  38
  39 #include "typedefs.h"
  40 #include "gmxfio.h"
  41 #include "xdrf.h"
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47 /* All functions return 1 if successful, 0 otherwise
  48  * bOK tells if a frame is not corrupted
  49  */
  50
  51 t_fileio *open_xtc(const char *filename,const char *mode);
  52 /* Open a file for xdr I/O */
  53
  54 void close_xtc(t_fileio *fio);
  55 /* Close the file for xdr I/O */
  56
  57 int read_first_xtc(t_fileio *fio,
  58                           int *natoms,int *step,real *time,
  59                           matrix box,rvec **x,real *prec,gmx_bool *bOK);
  60 /* Open xtc file, read xtc file first time, allocate memory for x */
  61
  62 int read_next_xtc(t_fileio *fio,
  63                          int natoms,int *step,real *time,
  64                          matrix box,rvec *x,real *prec,gmx_bool *bOK);
  65 /* Read subsequent frames */
  66
  67 int write_xtc(t_fileio *fio,
  68                      int natoms,int step,real time,
  69                      matrix box,rvec *x,real prec);
  70 /* Write a frame to xtc file */
  71
  72 int xtc_check(const char *str,gmx_bool bResult,const char *file,int line);
  73 #define XTC_CHECK(s,b) xtc_check(s,b,__FILE__,__LINE__)
  74
  75 void xtc_check_fat_err(const char *str,gmx_bool bResult,const char *file,int line);
  76 #define XTC_CHECK_FAT_ERR(s,b) xtc_check_fat_err(s,b,__FILE__,__LINE__)
  77
  78 #ifdef __cplusplus
  79 }
  80 #endif
  81
  82 #endif