1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
|
/*
* $Id$
*
* This source code is part of
*
* G R O M A C S
*
* GROningen MAchine for Chemical Simulations
*
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team,
* check out http://www.gromacs.org for more information.
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
*
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
*
* For more info, check our website at http://www.gromacs.org
*
* And Hey:
* Gromacs Runs On Most of All Computer Systems
*/
#ifndef _xtcio_h
#define _xtcio_h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#ifdef CPLUSPLUS
extern "C" {
#endif
#include "typedefs.h"
#include "xdrf.h"
/* All functions return 1 if succesfull, 0 otherwise
* bOK tells if a frame is not corrupted
*/
extern int open_xtc(char *filename,char *mode);
/* Open a file for xdr I/O */
extern void close_xtc(int fp);
/* Close the file for xdr I/O */
extern int read_first_xtc(int fp,
int *natoms,int *step,real *time,
matrix box,rvec **x,real *prec,bool *bOK);
/* Open xtc file, read xtc file first time, allocate memory for x */
extern int read_next_xtc(int fp,
int natoms,int *step,real *time,
matrix box,rvec *x,real *prec,bool *bOK);
/* Read subsequent frames */
extern int write_xtc(int fp,
int natoms,int step,real time,
matrix box,rvec *x,real prec);
/* Write a frame to xtc file */
extern int xtc_check(char *str,bool bResult,char *file,int line);
#define XTC_CHECK(s,b) xtc_check(s,b,__FILE__,__LINE__)
extern void xtc_check_fat_err(char *str,bool bResult,char *file,int line);
#define XTC_CHECK_FAT_ERR(s,b) xtc_check_fat_err(s,b,__FILE__,__LINE__)
#ifdef CPLUSPLUS
}
#endif
#endif
|
