XYZ2DATAConverter

class sknano.io.xyz.XYZ2DATAConverter(xyzfile, **kwargs)[source] [edit on github][source]

Bases: sknano.io.xyz.XYZConverter

XYZConverter for converting to LAMMPS data format.

Parameters:
  • xyzfile (str) –
  • boxbounds ({None, dict}, optional) – dict specifying min and max box bounds in \(x,y,z\) dimensions. If None, then determine bounds based atom coordinates.
  • pad_box (bool, optional) – If True, after determining minimum simulation box bounds, expand \(\pm x,\pm y,\pm z\) dimensions of simulation box by xpad, ypad, zpad distance.
  • xpad (float, optional) –
  • ypad (float, optional) –
  • zpad (float, optional) –

Attributes

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

Methods

add_atom([atom]) Add new Atom to Atoms.
add_type([atom]) Add new atom type to atom type dictionary.
convert([return_reader]) Convert xyz to LAMMPS data chemical file format.
todict() Return dict of constructor parameters.

Attributes Summary

datafile LAMMPS data file name.

Methods Summary

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

Attributes Documentation

datafile

LAMMPS data file name.

Methods Documentation

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

Convert xyz to LAMMPS data chemical file format.

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