rwWAH.cpp File Reference

Library routines to read and write Wayne Hendrickson coordinate files. More...

#include "rwWAH.h"
#include "utilities.h"
#include <fstream>

Functions
int	readWAH (Bstring &filename, Bmolgroup *molgroup)
	Reads a Wayne Hendrickson coordinate file. More...
int	writeWAH (Bstring &filename, Bmolgroup *molgroup)
	Writes a Wayne Hendrickson coordinate file. More...

Variables
int	verbose

Detailed Description

Library routines to read and write Wayne Hendrickson coordinate files.

Author

Bernard Heymann

Date

Created: 20050217

Modified: 20120212

Function Documentation

readWAH()

int readWAH	(	Bstring &	filename,
		Bmolgroup *	molgroup
	)

Reads a Wayne Hendrickson coordinate file.

Parameters

&filename	coordinate file name.
*molgroup	molecule group.

Returns

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

WAH format:
01234567890123456789012345678901234567890123456789012345678901234567890
   SER 1071CA     8.38771  32.21584 115.00745   0.00000   0.00000
   ARG 1072C     11.26685  34.89560 115.61476   0.00000   0.00000

writeWAH()

int writeWAH	(	Bstring &	filename,
		Bmolgroup *	molgroup
	)

Writes a Wayne Hendrickson coordinate file.

Parameters

&filename	coordinate file name.
*molgroup	molecule group.

Returns

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

WAH format:
01234567890123456789012345678901234567890123456789012345678901234567890
   SER 1071CA     8.38771  32.21584 115.00745   0.00000   0.00000
   ARG 1072C     11.26685  34.89560 115.61476   0.00000   0.00000

Variable Documentation

verbose

int verbose

extern