include/xtcio.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 _xtcio_h
  34 #define _xtcio_h
  35
  36 static char *SRCID_xtcio_h = "$Id$";
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 #ifdef CPLUSPLUS
  42 extern "C" {
  43 #endif
  44
  45 #include "typedefs.h"
  46 #include "xdrf.h"
  47
  48 /* All functions return 1 if succesfull, 0 otherwise
  49  * bOK tells if a frame is not corrupted
  50  */
  51
  52 extern int open_xtc(char *filename,char *mode);
  53 /* Open a file for xdr I/O */
  54
  55 extern void close_xtc(int fp);
  56 /* Close the file for xdr I/O */
  57
  58 extern int read_first_xtc(int fp,
  59                           int *natoms,int *step,real *time,
  60                           matrix box,rvec **x,real *prec,bool *bOK);
  61 /* Open xtc file, read xtc file first time, allocate memory for x */
  62
  63 extern int read_next_xtc(int fp,
  64                          int natoms,int *step,real *time,
  65                          matrix box,rvec *x,real *prec,bool *bOK);
  66 /* Read subsequent frames */
  67
  68 extern int write_xtc(int fp,
  69                      int natoms,int step,real time,
  70                      matrix box,rvec *x,real prec);
  71 /* Write a frame to xtc file */
  72
  73 extern int xtc_check(char *str,bool bResult,char *file,int line);
  74 #define XTC_CHECK(s,b) xtc_check(s,b,__FILE__,__LINE__)
  75
  76 extern void xtc_check_fat_err(char *str,bool bResult,char *file,int line);
  77 #define XTC_CHECK_FAT_ERR(s,b) xtc_check_fat_err(s,b,__FILE__,__LINE__)
  78
  79 #ifdef CPLUSPLUS
  80 }
  81 #endif
  82
  83 #endif