Gromacs.h File Reference

 {
        "no error",
        "file does not match format",
        "unexpected end-of-file reached",
        "function called with bad parameters",
        "file i/o error",
        "unsupported precision",
        "out of memory",
        "cannot open file",
        "bad file extension",
        "unknown file format",
        "cannot close file",
        "wrong file format for this function",
        "binary i/o error: sizeof(int) != 4",
        NULL
}

 {
    "",
    ".gro",
    ".trr",
    ".g96",
    ".trj",
    ".xtc",
    NULL
}

 {
        0, 0, 0, 0, 0, 0, 0, 0, 0,8, 10, 12, 16, 20, 25, 32, 40, 50, 64,
        80, 101, 128, 161, 203, 256, 322, 406, 512, 645, 812, 1024, 1290,
        1625, 2048, 2580, 3250, 4096, 5060, 6501, 8192, 10321, 13003, 16384,
        20642, 26007, 32768, 41285, 52015, 65536, 82570, 104031, 131072,
        165140, 208063, 262144, 330280, 416127, 524287, 660561, 832255,
        1048576, 1321122, 1664510, 2097152, 2642245, 3329021, 4194304,
        5284491, 6658042, 8388607, 10568983, 13316085, 16777216 }

Compounds
struct	md_atom
struct	md_box
struct	md_file
struct	md_header
struct	md_ts
struct	trx_hdr
Defines
#define	M_PI_2 1.57079632679489661922
#define	MDIO_SUCCESS 0
#define	MDIO_BADFORMAT 1
#define	MDIO_EOF 2
#define	MDIO_BADPARAMS 3
#define	MDIO_IOERROR 4
#define	MDIO_BADPRECISION 5
#define	MDIO_BADMALLOC 6
#define	MDIO_CANTOPEN 7
#define	MDIO_BADEXTENSION 8
#define	MDIO_UNKNOWNFMT 9
#define	MDIO_CANTCLOSE 10
#define	MDIO_WRONGFORMAT 11
#define	MDIO_SIZEERROR 12
#define	MDIO_UNKNOWNERROR 1000
#define	MDIO_READ 0
#define	MDIO_WRITE 1
#define	MDIO_MAX_ERRVAL 11
#define	TRX_MAGIC 1993
#define	XTC_MAGIC 1995
#define	MAX_GRO_LINE 500
#define	MAX_G96_LINE 500
#define	MAX_TRX_TITLE 80
#define	MAX_MDIO_TITLE 80
#define	ANGS_PER_NM 10
#define	ANGS2_PER_NM2 100
#define	MDFMT_GRO 1
#define	MDFMT_TRR 2
#define	MDFMT_G96 3
#define	MDFMT_TRJ 4
#define	MDFMT_XTC 5
#define	FIRSTIDX 9
#define	LASTIDX (sizeof(xtc_magicints) / sizeof(*xtc_magicints))
Functions
md_file *	mdio_open (const char *, const int, const int=MDIO_READ)
int	mdio_close (md_file *)
int	mdio_header (md_file , md_header )
int	mdio_timestep (md_file , md_ts )
int	gro_header (md_file , char , int, float , int , int=1)
int	gro_rec (md_file , md_atom )
int	gro_timestep (md_file , md_ts )
int	trx_header (md_file *, int=0)
int	trx_int (md_file , int )
int	trx_real (md_file , float )
int	trx_rvector (md_file , float )
int	trx_string (md_file , char , int)
int	trx_timestep (md_file , md_ts )
int	trx_timeskip (md_file , md_ts )
int	g96_header (md_file , char , int, float *)
int	g96_timestep (md_file , md_ts )
int	g96_rec (md_file , md_atom )
int	g96_countatoms (md_file *)
int	xtc_int (md_file , int )
int	xtc_float (md_file , float )
int	xtc_timestep (md_file , md_ts )
int	xtc_timeskip (md_file , md_ts )
int	xtc_3dfcoord (md_file , float , int , float )
int	mdio_errno (void)
const char *	mdio_errmsg (int)
int	mdio_seterror (int)
int	strip_white (char *)
int	mdio_readline (md_file , char , int, int=1)
int	mdio_tsfree (md_ts *, int=0)
int	mdio_readbox (md_box , float , float , float )
int	xtc_receivebits (int *, int)
int	host_is_little_endian (void)
int	mdio_timeskip (md_file mf, md_ts ts)
int	trx_long (md_file mf, long y)
int	trx_double (md_file mf, double y)
int	tpr_rvector (md_file mf, float arr, int len)
int	tpr_ivector (md_file mf, int arr, int len)
int	tpr_string (md_file mf, char str, int max)
int	put_trx_int (md_file *mf, int y)
int	put_trx_real (md_file *mf, float y)
int	put_trx_string (md_file mf, const char s)
int	xtc_data (md_file mf, char buf, int len)
int	xtc_at_header_start (md_file mf, int natoms, int timestep)
int	xtc_sizeofint (int size)
int	xtc_sizeofints (int nints, unsigned int *sizes)
void	xtc_receiveints (int buf, const int nints, int nbits, unsigned int sizes, int *nums)
Variables
const char *	mdio_fmtexts []
int	mdio_errcode
const char *	mdio_errdescs []
int	xtc_magicints []

Gromacs.h File Reference

Compounds

Defines

Functions

Variables

Define Documentation

Function Documentation

Variable Documentation