sknano.io.XYZ2DATAConverter

class sknano.io.XYZ2DATAConverter(xyzfile, **kwargs)

StructureConverter class for converting xyz 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.
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.