DATA2XYZConverter

class sknano.io.lammps_data.DATA2XYZConverter(datafile, **kwargs)[source] [edit on github][source]

Bases: sknano.io.lammps_data.DATAConverter

DATAConverter class for converting to xyz format.

New in version 0.2.9.

Parameters:datafile (str) –

Attributes

datafile LAMMPS data file.
fmtstr Format string.
xyzfile xyz file name.

Methods

convert([return_reader]) Convert LAMMPS data to xyz chemical file format.
todict() Return dict of constructor parameters.

Attributes Summary

xyzfile xyz file name.

Methods Summary

convert([return_reader]) Convert LAMMPS data to xyz chemical file format.

Attributes Documentation

xyzfile

xyz file name.

Methods Documentation

convert(return_reader=False, **kwargs)[source] [edit on github][source]

Convert LAMMPS data to xyz chemical file format.

Parameters:return_reader (bool, optional) – Return an instance of XYZReader
Returns:
Return type:XYZReader (only if return_reader is True)