StructureDataWriterMixin

class sknano.io.StructureDataWriterMixin

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)

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:

  • xyz
  • pdb
  • data
  • dump

  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)

Write LAMMPS data file.

write_dump(**kwargs)

Write LAMMPS dump file.

write_pdb(**kwargs)

Write pdb file.

write_xyz(**kwargs)

Write xyz file.