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

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

Namespaces
namespace	PLMD
namespace	PLMD::molfile

Macros
#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

Functions
static int	PLMD::molfile::g96_countatoms (md_file *)
static int	PLMD::molfile::g96_header (md_file , char , int, float *)
static int	PLMD::molfile::g96_rec (md_file , md_atom )
static int	PLMD::molfile::g96_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::host_is_little_endian (void)
static int	PLMD::molfile::mdio_close (md_file *)
static const char *	PLMD::molfile::mdio_errmsg (int)
static int	PLMD::molfile::mdio_errno (void)
static int	PLMD::molfile::mdio_header (md_file , md_header )
static md_file *	PLMD::molfile::mdio_open (const char *, const int, const int=MDIO_READ)
static int	PLMD::molfile::mdio_readbox (md_box , float , float , float )
static int	PLMD::molfile::mdio_readline (md_file , char , int, int=1)
static int	PLMD::molfile::mdio_seterror (int)
static int	PLMD::molfile::mdio_timestep (md_file , md_ts )
static int	PLMD::molfile::mdio_tsfree (md_ts *, int=0)
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::strip_white (char *)
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::xtc_3dfcoord (md_file , float , int , float )
static int	PLMD::molfile::xtc_data (md_file mf, char buf, int len)
static int	PLMD::molfile::xtc_float (md_file , float )
static int	PLMD::molfile::xtc_int (md_file , int )
static int	PLMD::molfile::xtc_receivebits (int *, int)
static void	PLMD::molfile::xtc_receiveints (int buf, const int nints, int nbits, unsigned int sizes, int *nums)
static int	PLMD::molfile::xtc_sizeofint (int size)
static int	PLMD::molfile::xtc_sizeofints (int nints, unsigned int *sizes)
static int	PLMD::molfile::xtc_timestep (md_file , md_ts )

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

Macro Definition Documentation

◆ ANGS2_PER_NM2

#define ANGS2_PER_NM2 100

◆ ANGS_PER_NM

#define ANGS_PER_NM 10

◆ FIRSTIDX

#define FIRSTIDX 9

◆ GROMACS_H

#define GROMACS_H

◆ LASTIDX

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

◆ M_PI_2

#define M_PI_2 1.57079632679489661922

◆ MAX_G96_LINE

#define MAX_G96_LINE 500

◆ MAX_GRO_LINE

#define MAX_GRO_LINE 500

◆ MAX_MDIO_TITLE

#define MAX_MDIO_TITLE 80

◆ MAX_TRX_TITLE

#define MAX_TRX_TITLE 80

◆ MDFMT_G96

#define MDFMT_G96 3

◆ MDFMT_GRO

#define MDFMT_GRO 1

◆ MDFMT_TRJ

#define MDFMT_TRJ 4

◆ MDFMT_TRR

#define MDFMT_TRR 2

◆ MDFMT_XTC

#define MDFMT_XTC 5

◆ MDIO_BADEXTENSION

#define MDIO_BADEXTENSION 8

◆ MDIO_BADFORMAT

#define MDIO_BADFORMAT 1

◆ MDIO_BADMALLOC

#define MDIO_BADMALLOC 6

◆ MDIO_BADPARAMS

#define MDIO_BADPARAMS 3

◆ MDIO_BADPRECISION

#define MDIO_BADPRECISION 5

◆ MDIO_CANTCLOSE

#define MDIO_CANTCLOSE 10

◆ MDIO_CANTOPEN

#define MDIO_CANTOPEN 7

◆ MDIO_EOF

#define MDIO_EOF 2

◆ MDIO_IOERROR

#define MDIO_IOERROR 4

◆ MDIO_MAX_ERRVAL

#define MDIO_MAX_ERRVAL 11

◆ MDIO_READ

#define MDIO_READ 0

◆ MDIO_SIZEERROR

#define MDIO_SIZEERROR 12

◆ MDIO_SUCCESS

#define MDIO_SUCCESS 0

◆ MDIO_UNKNOWNERROR

#define MDIO_UNKNOWNERROR 1000

◆ MDIO_UNKNOWNFMT

#define MDIO_UNKNOWNFMT 9

◆ MDIO_WRITE

#define MDIO_WRITE 1

◆ MDIO_WRONGFORMAT

#define MDIO_WRONGFORMAT 11

◆ TRX_MAGIC

#define TRX_MAGIC 1993

◆ XTC_MAGIC

#define XTC_MAGIC 1995

Classes

Namespaces

Macros

Functions

Variables