StructureDataWriterMixin

class sknano.io.StructureDataWriterMixin[source] [edit on github][source]

Bases: object

Mixin class for saving structure data.

Methods

write(*args, **kwargs) Write structure data to file.
write_data(**kwargs) Write LAMMPS data file.
write_dump(**kwargs) Write LAMMPS dump file.
write_pdb(**kwargs) Write pdb file.
write_xyz(**kwargs) Write xyz file.

Methods Summary

write(*args, **kwargs) Write structure data to file.
write_data(**kwargs) Write LAMMPS data file.
write_dump(**kwargs) Write LAMMPS dump file.
write_pdb(**kwargs) Write pdb file.
write_xyz(**kwargs) Write xyz file.

Methods Documentation

write(*args, **kwargs)[source] [edit on github][source]

Write structure data to file.

Parameters:
  • fname ({None, str}, optional) – file name string
  • outpath (str, optional) – Output path for structure data file.
  • structure_format ({None, 'xyz', 'pdb', 'data', 'dump'}, optional) –

    chemical file format of saved structure data. Must be one of:

    If None, then guess based on fname file extension or default to xyz format.

  • center_centroid (bool, optional) – Center centroid on origin.
  • center_com (bool, optional) – Center center-of-mass on origin.
  • region_bounds (GeometricRegion, optional) – An instance of a GeometricRegion having a method contains to filter the atoms not contained within the GeometricRegion.
  • filter_condition (array_like, optional) –
write_data(**kwargs)[source] [edit on github][source]

Write LAMMPS data file.

write_dump(**kwargs)[source] [edit on github][source]

Write LAMMPS dump file.

write_pdb(**kwargs)[source] [edit on github][source]

Write pdb file.

write_xyz(**kwargs)[source] [edit on github][source]

Write xyz file.