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

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

Functions
int	readGROMACS (Bstring &filename, Bmolgroup *molgroup)
	Reads a Gromacs coordinate file. More...

int	writeGROMACS (Bstring &filename, Bmolgroup *molgroup)
	Writes a Gromacs coordinate file. More...

Variables
int	verbose

Detailed Description

Library routines to read and write GROMACS coordinate files.

Author: Bernard Heymann

Date: Created: 19980822; Modified: 20060121

Function Documentation

◆ readGROMACS()

int readGROMACS	(	Bstring &	filename,
		Bmolgroup *	molgroup
	)

Reads a Gromacs coordinate file.

Parameters

&filename	coordinate file name.
*molgroup	molecule group.

Returns

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

Gromacs format:
01234567890123456789012345678901234567890123456789012345678901234567890
MD of 2 waters, t= 0.0
    6
    1WATER  OW1    1   0.126   1.624   1.679  0.1227 -0.0580  0.0434
    1WATER  HW2    2   0.190   1.661   1.747  0.8085  0.3191 -0.7791
    1WATER  HW3    3   0.177   1.568   1.613 -0.9045 -2.6469  1.3180

◆ writeGROMACS()

int writeGROMACS	(	Bstring &	filename,
		Bmolgroup *	molgroup
	)

Writes a Gromacs coordinate file.

Parameters

&filename	coordinate file name.
*molgroup	molecule group.

Returns

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

Gromacs format:
01234567890123456789012345678901234567890123456789012345678901234567890
MD of 2 waters, t= 0.0
    6
    1WATER  OW1    1   0.126   1.624   1.679  0.1227 -0.0580  0.0434
    1WATER  HW2    2   0.190   1.661   1.747  0.8085  0.3191 -0.7791
    1WATER  HW3    3   0.177   1.568   1.613 -0.9045 -2.6469  1.3180

Variable Documentation

◆ verbose

int verbose

extern