rwPDB.cpp File Reference

Library routines to read and write PDB coordinate files. More...

#include "rwPDB.h"
#include "Matrix.h"
#include "linked_list.h"
#include "utilities.h"
#include <fstream>

Functions
int	readPDB (Bstring &filename, Bmolgroup *molgroup)
	Reads a PDB format coordinate file. More...
int	writePDB (Bstring &filename, Bmolgroup *molgroup)
	Writes a PDB format coordinate file. More...

Variables
int	verbose

Detailed Description

Library routines to read and write PDB coordinate files.

Author

Bernard Heymann

Date

Created: 19980822

Modified: 20110623

Function Documentation

readPDB()

int readPDB	(	Bstring &	filename,
		Bmolgroup *	molgroup
	)

Reads a PDB format coordinate file.

Parameters

&filename	coordinate file name.
*molgroup	molecule group.

Returns

int number of molecules read (<0 if reading failed).

PDB fixed format:
01234567890123456789012345678901234567890123456789012345678901234567890
ATOM      1  N   ASP     1     -45.145   1.941 -34.322  1.00  0.00
ATOM      2  OD2 ASP     1     -44.830   3.862 -30.017  1.00  0.00
ATOM      3  OD1 ASP     1     -45.547   1.817 -29.798  1.00  0.00

writePDB()

int writePDB	(	Bstring &	filename,
		Bmolgroup *	molgroup
	)

Writes a PDB format coordinate file.

Parameters

&filename	coordinate file name.
*molgroup	molecule group.

Returns

int number of molecules written (<0 if writing failed).

PDB fixed format:
01234567890123456789012345678901234567890123456789012345678901234567890
ATOM      1  N   ASP     1     -45.145   1.941 -34.322  1.00  0.00
ATOM      2  OD2 ASP     1     -44.830   3.862 -30.017  1.00  0.00
ATOM      3  OD1 ASP     1     -45.547   1.817 -29.798  1.00  0.00

Variable Documentation

verbose

int verbose

extern