DATAWriter

class sknano.io.lammps_data.DATAWriter[source] [edit on github][source]

Bases: object

StructureWriter class for writing LAMMPS data file format.

Methods

write([fname, outpath, fpath, structure, ...]) Write structure data to file.

Methods Summary

write([fname, outpath, fpath, structure, ...]) Write structure data to file.

Methods Documentation

classmethod write(fname=None, outpath=None, fpath=None, structure=None, atoms=None, bounding_box=None, allow_triclinic_box=False, atom_style='full', bond_style=None, angle_style=None, dihedral_style=None, improper_style=None, pair_style=None, **kwargs)[source] [edit on github][source]

Write structure data to file.

Parameters:
  • fname (str, optional) – Output file name.
  • outpath (str, optional) – Output file path.
  • fpath (str, optional) – Full path (directory path + file name) to output data file.
  • structure (StructureBase, optional) –
  • atoms (Atoms, optional) – An Atoms instance.
  • bounding_box (dict, optional) – If None, determined automatically from the atoms coordinates.
  • allow_triclinic_box (bool, optional) –
  • verbose (bool, optional) – verbose output