include/xtcio.h

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