include/xtcio.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2004, The GROMACS development team,
   6  * check out http://www.gromacs.org for more information.
   7  * Copyright (c) 2012, by the GROMACS development team, led by
   8  * David van der Spoel, Berk Hess, Erik Lindahl, and including many
   9  * others, as listed in the AUTHORS file in the top-level source
  10  * directory and at http://www.gromacs.org.
  11  *
  12  * GROMACS is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU Lesser General Public License
  14  * as published by the Free Software Foundation; either version 2.1
  15  * of the License, or (at your option) any later version.
  16  *
  17  * GROMACS is distributed in the hope that it will be useful,
  18  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  19  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  20  * Lesser General Public License for more details.
  21  *
  22  * You should have received a copy of the GNU Lesser General Public
  23  * License along with GROMACS; if not, see
  24  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  25  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  26  *
  27  * If you want to redistribute modifications to GROMACS, please
  28  * consider that scientific software is very special. Version
  29  * control is crucial - bugs must be traceable. We will be happy to
  30  * consider code for inclusion in the official distribution, but
  31  * derived work must not be called official GROMACS. Details are found
  32  * in the README & COPYING files - if they are missing, get the
  33  * official version at http://www.gromacs.org.
  34  *
  35  * To help us fund GROMACS development, we humbly ask that you cite
  36  * the research papers on the package. Check out http://www.gromacs.org.
  37  */
  38
  39 #ifndef _xtcio_h
  40 #define _xtcio_h
  41
  42 #include "visibility.h"
  43 #include "typedefs.h"
  44 #include "gmxfio.h"
  45 #include "xdrf.h"
  46
  47 #ifdef __cplusplus
  48 extern "C" {
  49 #endif
  50
  51 /* All functions return 1 if successful, 0 otherwise
  52  * bOK tells if a frame is not corrupted
  53  */
  54
  55 GMX_LIBGMX_EXPORT
  56 t_fileio *open_xtc(const char *filename,const char *mode);
  57 /* Open a file for xdr I/O */
  58
  59 GMX_LIBGMX_EXPORT
  60 void close_xtc(t_fileio *fio);
  61 /* Close the file for xdr I/O */
  62
  63 GMX_LIBGMX_EXPORT
  64 int read_first_xtc(t_fileio *fio,
  65                           int *natoms,int *step,real *time,
  66                           matrix box,rvec **x,real *prec,gmx_bool *bOK);
  67 /* Open xtc file, read xtc file first time, allocate memory for x */
  68
  69 GMX_LIBGMX_EXPORT
  70 int read_next_xtc(t_fileio *fio,
  71                          int natoms,int *step,real *time,
  72                          matrix box,rvec *x,real *prec,gmx_bool *bOK);
  73 /* Read subsequent frames */
  74
  75 GMX_LIBGMX_EXPORT
  76 int write_xtc(t_fileio *fio,
  77                      int natoms,int step,real time,
  78                      matrix box,rvec *x,real prec);
  79 /* Write a frame to xtc file */
  80
  81 int xtc_check(const char *str,gmx_bool bResult,const char *file,int line);
  82 #define XTC_CHECK(s,b) xtc_check(s,b,__FILE__,__LINE__)
  83
  84 void xtc_check_fat_err(const char *str,gmx_bool bResult,const char *file,int line);
  85 #define XTC_CHECK_FAT_ERR(s,b) xtc_check_fat_err(s,b,__FILE__,__LINE__)
  86
  87 #ifdef __cplusplus
  88 }
  89 #endif
  90
  91 #endif