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 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Green Red Orange Magenta Azure Cyan Skyblue
  28  */
  29
  30 #ifndef _xtcio_h
  31 #define _xtcio_h
  32
  33 static char *SRCID_xtcio_h = "$Id$";
  34
  35 #ifdef CPLUSPLUS
  36 extern "C" {
  37 #endif
  38
  39 #include "typedefs.h"
  40 #include "xdrf.h"
  41
  42 /* All functions return 1 if succesfull, 0 otherwise
  43  * bOK tells if a frame is not corrupted
  44  */
  45
  46 extern int open_xtc(char *filename,char *mode);
  47 /* Open a file for xdr I/O */
  48
  49 extern void close_xtc(int fp);
  50 /* Close the file for xdr I/O */
  51
  52 extern int read_first_xtc(int fp,
  53                           int *natoms,int *step,real *time,
  54                           matrix box,rvec **x,real *prec,bool *bOK);
  55 /* Open xtc file, read xtc file first time, allocate memory for x */
  56
  57 extern int read_next_xtc(int fp,
  58                          int *natoms,int *step,real *time,
  59                          matrix box,rvec *x,real *prec,bool *bOK);
  60 /* Read subsequent frames */
  61
  62 extern int write_xtc(int fp,
  63                      int natoms,int step,real time,
  64                      matrix box,rvec *x,real prec);
  65 /* Write a frame to xtc file */
  66
  67 extern int xtc_check(char *str,bool bResult,char *file,int line);
  68 #define XTC_CHECK(s,b) xtc_check(s,b,__FILE__,__LINE__)
  69
  70 extern void xtc_check_fat_err(char *str,bool bResult,char *file,int line);
  71 #define XTC_CHECK_FAT_ERR(s,b) xtc_check_fat_err(s,b,__FILE__,__LINE__)
  72
  73 #ifdef CPLUSPLUS
  74 }
  75 #endif
  76
  77 #endif