include/xtcio.h

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