Gromacs.h File Reference

#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include "endianswap.h"

Classes
struct	PLMD::molfile::trx_hdr
struct	PLMD::molfile::md_file
struct	PLMD::molfile::md_header
struct	PLMD::molfile::md_box
struct	PLMD::molfile::md_ts
struct	PLMD::molfile::md_atom

Namespaces
	PLMD
	PLMD::molfile

Macros
#define	GROMACS_H
#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
static md_file *	PLMD::molfile::mdio_open (const char *, const int, const int=MDIO_READ)
static int	PLMD::molfile::mdio_close (md_file *)
static int	PLMD::molfile::mdio_header (md_file *, md_header *)
static int	PLMD::molfile::mdio_timestep (md_file *, md_ts *)
static int	PLMD::molfile::gro_header (md_file *, char *, int, float *, int *, int=1)
static int	PLMD::molfile::gro_rec (md_file *, md_atom *)
static int	PLMD::molfile::gro_timestep (md_file *, md_ts *)
static int	PLMD::molfile::trx_header (md_file *, int=0)
static int	PLMD::molfile::trx_int (md_file *, int *)
static int	PLMD::molfile::trx_real (md_file *, float *)
static int	PLMD::molfile::trx_rvector (md_file *, float *)
static int	PLMD::molfile::trx_string (md_file *, char *, int)
static int	PLMD::molfile::trx_timestep (md_file *, md_ts *)
static int	PLMD::molfile::g96_header (md_file *, char *, int, float *)
static int	PLMD::molfile::g96_timestep (md_file *, md_ts *)
static int	PLMD::molfile::g96_rec (md_file *, md_atom *)
static int	PLMD::molfile::g96_countatoms (md_file *)
static int	PLMD::molfile::xtc_int (md_file *, int *)
static int	PLMD::molfile::xtc_float (md_file *, float *)
static int	PLMD::molfile::xtc_timestep (md_file *, md_ts *)
static int	PLMD::molfile::xtc_3dfcoord (md_file *, float *, int *, float *)
static int	PLMD::molfile::mdio_errno (void)
static const char *	PLMD::molfile::mdio_errmsg (int)
static int	PLMD::molfile::mdio_seterror (int)
static int	PLMD::molfile::strip_white (char *)
static int	PLMD::molfile::mdio_readline (md_file *, char *, int, int=1)
static int	PLMD::molfile::mdio_tsfree (md_ts *, int=0)
static int	PLMD::molfile::mdio_readbox (md_box *, float *, float *, float *)
static int	PLMD::molfile::xtc_receivebits (int *, int)
static int	PLMD::molfile::host_is_little_endian (void)
static int	PLMD::molfile::put_trx_int (md_file *mf, int y)
static int	PLMD::molfile::put_trx_real (md_file *mf, float y)
static int	PLMD::molfile::put_trx_string (md_file *mf, const char *s)
static int	PLMD::molfile::xtc_data (md_file *mf, char *buf, int len)
static int	PLMD::molfile::xtc_sizeofint (int size)
static int	PLMD::molfile::xtc_sizeofints (int nints, unsigned int *sizes)
static void	PLMD::molfile::xtc_receiveints (int *buf, const int nints, int nbits, unsigned int *sizes, int *nums)

Variables
const char *	PLMD::molfile::mdio_fmtexts []
static int	PLMD::molfile::mdio_errcode
static const char *	PLMD::molfile::mdio_errdescs []
static int	PLMD::molfile::xtc_magicints []

Macro Definition Documentation

#define ANGS2_PER_NM2   100

#define ANGS_PER_NM   10

#define FIRSTIDX   9

#define GROMACS_H

#define LASTIDX   (sizeof(xtc_magicints) / sizeof(*xtc_magicints))

#define M_PI_2   1.57079632679489661922

#define MAX_G96_LINE   500

#define MAX_GRO_LINE   500

#define MAX_MDIO_TITLE   80

#define MAX_TRX_TITLE   80

#define MDFMT_G96   3

#define MDFMT_GRO   1

#define MDFMT_TRJ   4

#define MDFMT_TRR   2

#define MDFMT_XTC   5

#define MDIO_BADEXTENSION   8

#define MDIO_BADFORMAT   1

#define MDIO_BADMALLOC   6

#define MDIO_BADPARAMS   3

#define MDIO_BADPRECISION   5

#define MDIO_CANTCLOSE   10

#define MDIO_CANTOPEN   7

#define MDIO_EOF   2

#define MDIO_IOERROR   4

#define MDIO_MAX_ERRVAL   11

#define MDIO_READ   0

#define MDIO_SIZEERROR   12

#define MDIO_SUCCESS   0

#define MDIO_UNKNOWNERROR   1000

#define MDIO_UNKNOWNFMT   9

#define MDIO_WRITE   1

#define MDIO_WRONGFORMAT   11

#define TRX_MAGIC   1993

#define XTC_MAGIC   1995