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Gromacs.h File Reference

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

Go to the source code of this file.

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_filemdio_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 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_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 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_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 []


Define Documentation

#define ANGS2_PER_NM2   100
 

Definition at line 100 of file Gromacs.h.

Referenced by mdio_readbox.

#define ANGS_PER_NM   10
 

Definition at line 99 of file Gromacs.h.

Referenced by convert_vmd_box_for_writing, g96_rec, g96_timestep, gro_rec, gro_timestep, mdio_readbox, trx_timestep, write_gro_timestep, and xtc_timestep.

#define FIRSTIDX   9
 

Definition at line 1670 of file Gromacs.h.

Referenced by xtc_3dfcoord.

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

Definition at line 1672 of file Gromacs.h.

#define M_PI_2   1.57079632679489661922
 

Definition at line 55 of file Gromacs.h.

Referenced by mdio_readbox.

#define MAX_G96_LINE   500
 

Definition at line 96 of file Gromacs.h.

Referenced by g96_countatoms, g96_header, g96_rec, g96_timestep, open_g96_read, and read_g96_structure.

#define MAX_GRO_LINE   500
 

Definition at line 95 of file Gromacs.h.

Referenced by gro_header, gro_rec, gro_timestep, and read_gro_structure.

#define MAX_MDIO_TITLE   80
 

Definition at line 98 of file Gromacs.h.

Referenced by mdio_header, open_g96_read, and open_gro_read.

#define MAX_TRX_TITLE   80
 

Definition at line 97 of file Gromacs.h.

Referenced by trx_header.

#define MDFMT_G96   3
 

Definition at line 106 of file Gromacs.h.

Referenced by mdio_header, mdio_open, mdio_timestep, and open_g96_read.

#define MDFMT_GRO   1
 

Definition at line 104 of file Gromacs.h.

Referenced by mdio_header, mdio_open, mdio_timestep, open_gro_read, and open_gro_write.

#define MDFMT_TRJ   4
 

Definition at line 107 of file Gromacs.h.

Referenced by mdio_header, mdio_open, mdio_timestep, open_trr_read, trx_header, and trx_timestep.

#define MDFMT_TRR   2
 

Definition at line 105 of file Gromacs.h.

Referenced by mdio_header, mdio_open, mdio_timestep, open_trr_read, open_trr_write, trx_timestep, and write_trr_timestep.

#define MDFMT_XTC   5
 

Definition at line 108 of file Gromacs.h.

Referenced by mdio_header, mdio_open, mdio_timestep, open_trr_read, open_trr_write, and xtc_timestep.

#define MDIO_BADEXTENSION   8
 

Definition at line 67 of file Gromacs.h.

Referenced by mdio_open.

#define MDIO_BADFORMAT   1
 

Definition at line 60 of file Gromacs.h.

Referenced by g96_header, g96_rec, g96_timestep, gro_header, gro_rec, gro_timestep, mdio_header, trx_header, xtc_3dfcoord, and xtc_timestep.

#define MDIO_BADMALLOC   6
 

Definition at line 65 of file Gromacs.h.

Referenced by g96_timestep, gro_timestep, mdio_open, trx_timestep, xtc_3dfcoord, and xtc_timestep.

#define MDIO_BADPARAMS   3
 

Definition at line 62 of file Gromacs.h.

Referenced by g96_countatoms, g96_header, g96_rec, g96_timestep, gro_header, gro_rec, gro_timestep, mdio_close, mdio_header, mdio_open, mdio_readbox, mdio_readline, mdio_timestep, mdio_tsfree, put_trx_int, put_trx_real, put_trx_string, trx_header, trx_int, trx_real, trx_rvector, trx_string, trx_timestep, xtc_data, xtc_float, xtc_int, and xtc_timestep.

#define MDIO_BADPRECISION   5
 

Definition at line 64 of file Gromacs.h.

Referenced by trx_header, and trx_real.

#define MDIO_CANTCLOSE   10
 

Definition at line 69 of file Gromacs.h.

Referenced by mdio_close.

#define MDIO_CANTOPEN   7
 

Definition at line 66 of file Gromacs.h.

Referenced by mdio_open.

#define MDIO_EOF   2
 

Definition at line 61 of file Gromacs.h.

Referenced by g96_timestep, mdio_readline, read_trr_timestep, xtc_data, xtc_float, and xtc_int.

#define MDIO_IOERROR   4
 

Definition at line 63 of file Gromacs.h.

Referenced by mdio_readline, put_trx_int, put_trx_real, put_trx_string, read_trr_timestep, trx_int, trx_real, trx_string, xtc_data, xtc_float, and xtc_int.

#define MDIO_MAX_ERRVAL   11
 

Definition at line 77 of file Gromacs.h.

Referenced by mdio_errmsg.

#define MDIO_READ   0
 

Definition at line 74 of file Gromacs.h.

#define MDIO_SIZEERROR   12
 

Definition at line 71 of file Gromacs.h.

Referenced by put_trx_int, trx_int, and xtc_int.

#define MDIO_SUCCESS   0
 

Definition at line 59 of file Gromacs.h.

Referenced by g96_header, g96_timestep, mdio_close, mdio_open, mdio_readbox, mdio_tsfree, put_trx_int, put_trx_real, put_trx_string, trx_int, trx_real, trx_rvector, trx_timestep, xtc_float, xtc_int, and xtc_timestep.

#define MDIO_UNKNOWNERROR   1000
 

Definition at line 72 of file Gromacs.h.

Referenced by xtc_data, xtc_float, and xtc_int.

#define MDIO_UNKNOWNFMT   9
 

Definition at line 68 of file Gromacs.h.

Referenced by mdio_header, mdio_open, and mdio_timestep.

#define MDIO_WRITE   1
 

Definition at line 75 of file Gromacs.h.

Referenced by open_gro_write, and open_trr_write.

#define MDIO_WRONGFORMAT   11
 

Definition at line 70 of file Gromacs.h.

Referenced by trx_timestep, and xtc_timestep.

#define TRX_MAGIC   1993
 

Definition at line 93 of file Gromacs.h.

Referenced by trx_header, and write_trr_timestep.

#define XTC_MAGIC   1995
 

Definition at line 94 of file Gromacs.h.

Referenced by mdio_header, and xtc_timestep.


Function Documentation

int g96_countatoms md_file   [static]
 

Definition at line 663 of file Gromacs.h.

References md_file::f, MAX_G96_LINE, MDIO_BADPARAMS, mdio_readline, mdio_seterror, and strip_white.

Referenced by open_g96_read.

int g96_header md_file  ,
char *   ,
int   ,
float *   
[static]
 

Definition at line 599 of file Gromacs.h.

References MAX_G96_LINE, MDIO_BADFORMAT, MDIO_BADPARAMS, mdio_readline, mdio_seterror, MDIO_SUCCESS, and strip_white.

Referenced by mdio_header, and open_g96_read.

int g96_rec md_file  ,
md_atom  
[static]
 

Definition at line 692 of file Gromacs.h.

References ANGS_PER_NM, md_atom::atomname, md_atom::atomnum, MAX_G96_LINE, MDIO_BADFORMAT, MDIO_BADPARAMS, mdio_readline, mdio_seterror, md_atom::pos, md_atom::resid, md_atom::resname, and strip_white.

Referenced by read_g96_structure.

int g96_timestep md_file  ,
md_ts  
[static]
 

Definition at line 735 of file Gromacs.h.

References ANGS_PER_NM, md_ts::box, md_file::f, MAX_G96_LINE, MDIO_BADFORMAT, MDIO_BADMALLOC, MDIO_BADPARAMS, MDIO_EOF, mdio_errcode, mdio_readbox, mdio_readline, mdio_seterror, MDIO_SUCCESS, md_ts::natoms, md_ts::pos, md_ts::step, strip_white, and md_ts::time.

Referenced by mdio_timestep.

int gro_header md_file  ,
char *   ,
int   ,
float *   ,
int *   ,
int    = 1
[static]
 

Definition at line 982 of file Gromacs.h.

References md_file::f, MAX_GRO_LINE, MDIO_BADFORMAT, MDIO_BADPARAMS, mdio_readline, mdio_seterror, and strip_white.

Referenced by gro_timestep, mdio_header, and open_gro_read.

int gro_rec md_file  ,
md_atom  
[static]
 

Definition at line 1048 of file Gromacs.h.

References ANGS_PER_NM, md_atom::atomname, md_atom::atomnum, MAX_GRO_LINE, MDIO_BADFORMAT, MDIO_BADPARAMS, mdio_readline, mdio_seterror, md_atom::pos, md_atom::resid, md_atom::resname, and strip_white.

Referenced by read_gro_structure.

int gro_timestep md_file  ,
md_ts  
[static]
 

Definition at line 1108 of file Gromacs.h.

References ANGS_PER_NM, md_ts::box, gro_header, MAX_GRO_LINE, MDIO_BADFORMAT, MDIO_BADMALLOC, MDIO_BADPARAMS, mdio_readbox, mdio_readline, mdio_seterror, md_ts::natoms, md_ts::pos, and md_ts::time.

Referenced by mdio_timestep.

static inline bool host_is_little_endian void    [inline, static]
 

detect endiannes of host machine. returns true on little endian machines.

Definition at line 270 of file Gromacs.h.

Referenced by open_trr_write.

int mdio_close md_file   [static]
 

Definition at line 386 of file Gromacs.h.

References md_file::f, MDIO_BADPARAMS, MDIO_CANTCLOSE, mdio_seterror, MDIO_SUCCESS, and md_file::trx.

Referenced by close_g96_read, close_gro_read, close_gro_write, close_trr_read, close_trr_write, and open_trr_read.

const char * mdio_errmsg int    [static]
 

Definition at line 405 of file Gromacs.h.

References mdio_errdescs, and MDIO_MAX_ERRVAL.

Referenced by open_g96_read, open_gro_read, open_gro_write, open_trr_read, open_trr_write, read_g96_structure, read_gro_structure, and read_trr_timestep.

int mdio_errno void    [static]
 

Definition at line 399 of file Gromacs.h.

References mdio_errcode.

Referenced by open_g96_read, open_gro_read, open_gro_write, open_trr_read, open_trr_write, read_g96_structure, read_gro_structure, and read_trr_timestep.

int mdio_header md_file  ,
md_header  
[static]
 

Definition at line 529 of file Gromacs.h.

References md_file::f, md_file::fmt, g96_header, gro_header, MAX_MDIO_TITLE, MDFMT_G96, MDFMT_GRO, MDFMT_TRJ, MDFMT_TRR, MDFMT_XTC, MDIO_BADFORMAT, MDIO_BADPARAMS, mdio_seterror, MDIO_UNKNOWNFMT, trx_hdr::natoms, md_header::natoms, trx_hdr::t, md_header::timeval, trx_hdr::title, md_header::title, md_file::trx, trx_header, xtc_int, and XTC_MAGIC.

Referenced by open_trr_read.

md_file * mdio_open const char *   ,
const    int,
const    int = MDIO_READ
[static]
 

Definition at line 287 of file Gromacs.h.

References md_file::f, md_file::fmt, MDFMT_G96, MDFMT_GRO, MDFMT_TRJ, MDFMT_TRR, MDFMT_XTC, MDIO_BADEXTENSION, MDIO_BADMALLOC, MDIO_BADPARAMS, MDIO_CANTOPEN, mdio_fmtexts, mdio_seterror, MDIO_SUCCESS, MDIO_UNKNOWNFMT, and md_file::trx.

Referenced by open_g96_read, open_gro_read, open_gro_write, open_trr_read, and open_trr_write.

int mdio_readbox md_box  ,
float *   ,
float *   ,
float *   
[static]
 

Definition at line 498 of file Gromacs.h.

References md_box::A, md_box::alpha, ANGS2_PER_NM2, ANGS_PER_NM, md_box::B, md_box::beta, md_box::C, md_box::gamma, M_PI_2, MDIO_BADPARAMS, mdio_seterror, and MDIO_SUCCESS.

Referenced by g96_timestep, gro_timestep, trx_timestep, and xtc_timestep.

int mdio_readline md_file  ,
char *   ,
int   ,
int    = 1
[static]
 

Definition at line 422 of file Gromacs.h.

References md_file::f, MDIO_BADPARAMS, MDIO_EOF, MDIO_IOERROR, mdio_seterror, and strip_white.

Referenced by g96_countatoms, g96_header, g96_rec, g96_timestep, gro_header, gro_rec, gro_timestep, open_g96_read, read_g96_structure, and read_gro_structure.

int mdio_seterror int    [static]
 

Definition at line 413 of file Gromacs.h.

References mdio_errcode.

Referenced by g96_countatoms, g96_header, g96_rec, g96_timestep, gro_header, gro_rec, gro_timestep, mdio_close, mdio_header, mdio_open, mdio_readbox, mdio_readline, mdio_timestep, mdio_tsfree, put_trx_int, put_trx_real, put_trx_string, trx_header, trx_int, trx_real, trx_rvector, trx_string, trx_timestep, xtc_3dfcoord, xtc_data, xtc_float, xtc_int, and xtc_timestep.

int mdio_timestep md_file  ,
md_ts  
[static]
 

Definition at line 574 of file Gromacs.h.

References md_file::f, md_file::fmt, g96_timestep, gro_timestep, MDFMT_G96, MDFMT_GRO, MDFMT_TRJ, MDFMT_TRR, MDFMT_XTC, MDIO_BADPARAMS, mdio_seterror, MDIO_UNKNOWNFMT, trx_timestep, and xtc_timestep.

Referenced by read_g96_timestep, read_gro_timestep, and read_trr_timestep.

int mdio_tsfree md_ts  ,
int    = 0
[static]
 

Definition at line 480 of file Gromacs.h.

References md_ts::box, MDIO_BADPARAMS, mdio_seterror, MDIO_SUCCESS, md_ts::natoms, and md_ts::pos.

Referenced by read_g96_timestep, read_gro_timestep, read_trr_timestep, and trx_timestep.

int put_trx_int md_file   mf,
int    y
[static]
 

Definition at line 1476 of file Gromacs.h.

References md_file::f, MDIO_BADPARAMS, MDIO_IOERROR, mdio_seterror, MDIO_SIZEERROR, MDIO_SUCCESS, md_file::rev, and swap4_aligned.

Referenced by put_trx_string, and write_trr_timestep.

int put_trx_real md_file   mf,
float    y
[static]
 

Definition at line 1491 of file Gromacs.h.

References md_file::f, MDIO_BADPARAMS, MDIO_IOERROR, mdio_seterror, MDIO_SUCCESS, md_file::rev, and swap4_aligned.

Referenced by write_trr_timestep.

int put_trx_string md_file   mf,
const char *    s
[static]
 

Definition at line 1504 of file Gromacs.h.

References md_file::f, MDIO_BADPARAMS, MDIO_IOERROR, mdio_seterror, MDIO_SUCCESS, and put_trx_int.

Referenced by write_trr_timestep.

int strip_white char *    [static]
 

Definition at line 447 of file Gromacs.h.

Referenced by g96_countatoms, g96_header, g96_rec, g96_timestep, gro_header, gro_rec, and mdio_readline.

int trx_header md_file  ,
int    = 0
[static]
 

Definition at line 1189 of file Gromacs.h.

References trx_hdr::box_size, trx_hdr::e_size, md_file::f, trx_hdr::f_size, md_file::fmt, trx_hdr::ir_size, trx_hdr::lambda, MAX_TRX_TITLE, MDFMT_TRJ, MDIO_BADFORMAT, MDIO_BADPARAMS, MDIO_BADPRECISION, mdio_seterror, trx_hdr::natoms, trx_hdr::nre, md_file::prec, trx_hdr::pres_size, md_file::rev, trx_hdr::step, swap4_aligned, trx_hdr::sym_size, trx_hdr::t, trx_hdr::title, trx_hdr::top_size, md_file::trx, trx_int, TRX_MAGIC, trx_real, trx_string, trx_hdr::v_size, trx_hdr::version, trx_hdr::vir_size, and trx_hdr::x_size.

Referenced by mdio_header, and trx_timestep.

int trx_int md_file  ,
int *   
[static]
 

Definition at line 1279 of file Gromacs.h.

References md_file::f, MDIO_BADPARAMS, MDIO_IOERROR, mdio_seterror, MDIO_SIZEERROR, MDIO_SUCCESS, md_file::rev, and swap4_aligned.

Referenced by trx_header, and trx_string.

int trx_real md_file  ,
float *   
[static]
 

Definition at line 1300 of file Gromacs.h.

References md_file::f, MDIO_BADPARAMS, MDIO_BADPRECISION, MDIO_IOERROR, mdio_seterror, MDIO_SUCCESS, md_file::prec, md_file::rev, swap4_aligned, and swap8_aligned.

Referenced by trx_header, and trx_rvector.

int trx_rvector md_file  ,
float *   
[static]
 

Definition at line 1339 of file Gromacs.h.

References MDIO_BADPARAMS, mdio_seterror, MDIO_SUCCESS, and trx_real.

Referenced by trx_timestep.

int trx_string md_file  ,
char *   ,
int   
[static]
 

Definition at line 1361 of file Gromacs.h.

References md_file::f, MDIO_BADPARAMS, MDIO_IOERROR, mdio_seterror, and trx_int.

Referenced by trx_header.

int trx_timestep md_file  ,
md_ts  
[static]
 

Definition at line 1392 of file Gromacs.h.

References ANGS_PER_NM, md_ts::box, trx_hdr::box_size, trx_hdr::f_size, md_file::fmt, MDFMT_TRJ, MDFMT_TRR, MDIO_BADMALLOC, MDIO_BADPARAMS, mdio_readbox, mdio_seterror, MDIO_SUCCESS, mdio_tsfree, MDIO_WRONGFORMAT, md_ts::natoms, trx_hdr::natoms, md_ts::pos, trx_hdr::pres_size, md_file::trx, trx_header, trx_rvector, trx_hdr::v_size, trx_hdr::vir_size, and trx_hdr::x_size.

Referenced by mdio_timestep.

int xtc_3dfcoord md_file  ,
float *   ,
int *   ,
float *   
[static]
 

Definition at line 1783 of file Gromacs.h.

References FIRSTIDX, MDIO_BADFORMAT, MDIO_BADMALLOC, mdio_seterror, xtc_data, xtc_float, xtc_int, xtc_magicints, xtc_receivebits, xtc_receiveints, xtc_sizeofint, and xtc_sizeofints.

Referenced by xtc_timestep.

int xtc_data md_file   mf,
char *    buf,
int    len
[static]
 

Definition at line 1563 of file Gromacs.h.

References md_file::f, MDIO_BADPARAMS, MDIO_EOF, MDIO_IOERROR, mdio_seterror, and MDIO_UNKNOWNERROR.

Referenced by xtc_3dfcoord.

int xtc_float md_file  ,
float *   
[static]
 

Definition at line 1538 of file Gromacs.h.

References md_file::f, MDIO_BADPARAMS, MDIO_EOF, MDIO_IOERROR, mdio_seterror, MDIO_SUCCESS, and MDIO_UNKNOWNERROR.

Referenced by xtc_3dfcoord, and xtc_timestep.

int xtc_int md_file  ,
int *   
[static]
 

Definition at line 1519 of file Gromacs.h.

References md_file::f, MDIO_BADPARAMS, MDIO_EOF, MDIO_IOERROR, mdio_seterror, MDIO_SIZEERROR, MDIO_SUCCESS, and MDIO_UNKNOWNERROR.

Referenced by mdio_header, xtc_3dfcoord, and xtc_timestep.

int xtc_receivebits int *   ,
int   
[static]
 

Definition at line 1721 of file Gromacs.h.

Referenced by xtc_3dfcoord, and xtc_receiveints.

void xtc_receiveints int *    buf,
const int    nints,
int    nbits,
unsigned int *    sizes,
int *    nums
[static]
 

Definition at line 1755 of file Gromacs.h.

References xtc_receivebits.

Referenced by xtc_3dfcoord.

int xtc_sizeofint int    size [static]
 

Definition at line 1677 of file Gromacs.h.

Referenced by xtc_3dfcoord.

int xtc_sizeofints int    nints,
unsigned int *    sizes
[static]
 

Definition at line 1691 of file Gromacs.h.

Referenced by xtc_3dfcoord.

int xtc_timestep md_file  ,
md_ts  
[static]
 

Definition at line 1595 of file Gromacs.h.

References ANGS_PER_NM, md_ts::box, md_file::f, md_file::fmt, MDFMT_XTC, MDIO_BADFORMAT, MDIO_BADMALLOC, MDIO_BADPARAMS, mdio_readbox, mdio_seterror, MDIO_SUCCESS, MDIO_WRONGFORMAT, md_ts::natoms, md_ts::pos, md_ts::step, md_ts::time, xtc_3dfcoord, xtc_float, xtc_int, and XTC_MAGIC.

Referenced by mdio_timestep.


Variable Documentation

int mdio_errcode [static]
 

Definition at line 91 of file Gromacs.h.

Referenced by g96_timestep, mdio_errno, and mdio_seterror.

const char* mdio_errdescs[] [static]
 

Initial value:

 {
        "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
}

Definition at line 251 of file Gromacs.h.

Referenced by mdio_errmsg.

const char* mdio_fmtexts[]
 

Initial value:

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

Definition at line 80 of file Gromacs.h.

Referenced by mdio_open.

int xtc_magicints[] [static]
 

Initial value:

 {
        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 }

Definition at line 1661 of file Gromacs.h.

Referenced by xtc_3dfcoord.


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