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
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   9  *                        VERSION 3.2.0
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  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
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  35
  36 #ifndef _xtcio_h
  37 #define _xtcio_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43
  44 #include "typedefs.h"
  45 #include "gmxfio.h"
  46 #include "xdrf.h"
  47
  48 #ifdef __cplusplus
  49 extern "C" {
  50 #endif
  51
  52 /* All functions return 1 if successful, 0 otherwise
  53  * bOK tells if a frame is not corrupted
  54  */
  55
  56 extern t_fileio *open_xtc(const char *filename,const char *mode);
  57 /* Open a file for xdr I/O */
  58
  59 extern void close_xtc(t_fileio *fio);
  60 /* Close the file for xdr I/O */
  61
  62 extern int read_first_xtc(t_fileio *fio,
  63                           int *natoms,int *step,real *time,
  64                           matrix box,rvec **x,real *prec,bool *bOK);
  65 /* Open xtc file, read xtc file first time, allocate memory for x */
  66
  67 extern int read_next_xtc(t_fileio *fio,
  68                          int natoms,int *step,real *time,
  69                          matrix box,rvec *x,real *prec,bool *bOK);
  70 /* Read subsequent frames */
  71
  72 extern int write_xtc(t_fileio *fio,
  73                      int natoms,int step,real time,
  74                      matrix box,rvec *x,real prec);
  75 /* Write a frame to xtc file */
  76
  77 extern int xtc_check(const char *str,bool bResult,const char *file,int line);
  78 #define XTC_CHECK(s,b) xtc_check(s,b,__FILE__,__LINE__)
  79
  80 extern void xtc_check_fat_err(const char *str,bool bResult,const char *file,int line);
  81 #define XTC_CHECK_FAT_ERR(s,b) xtc_check_fat_err(s,b,__FILE__,__LINE__)
  82
  83 #ifdef __cplusplus
  84 }
  85 #endif
  86
  87 #endif