sknano.io.DATAReader

class sknano.io.DATAReader(fpath, atom_style='full', bond_style=None, angle_style=None, dihedral_style=None, improper_style=None, pair_style=None, **kwargs)

StructureIO class for reading LAMMPS data file format.

Parameters:

fpath : str

LAMMPS data file path

atom_style : {‘full’, ‘atomic’}, optional

Attributes

atoms	Structure StructureAtoms.
basis	Structure BasisAtoms.
comment_line	Comment line.
crystal_cell	Structure CrystalCell.
headers	Alias for header_data.
lattice	Structure Crystal3DLattice.
scaling_matrix	CrystalCell.scaling_matrix.
sections	Alias for section_data.
structure	Pointer to self.
structure_data	Alias for BaseStructureMixin.structure.
unit_cell	Structure UnitCell.

Methods

clear()	Clear list of BaseStructureMixin.atoms.
get(section[, colnum, colname, colindex])	Return section with section.
make_supercell(scaling_matrix[, wrap_coords])	Make supercell.
read()	Read data file.
read_data(*args, **kwargs)
read_dump(*args, **kwargs)
read_xyz(*args, **kwargs)
rotate(**kwargs)	Rotate crystal cell lattice, basis, and unit cell.
transform_lattice(scaling_matrix[, ...])
translate(t[, fix_anchor_points])	Translate crystal cell basis.
write_data(**kwargs)
write_dump(**kwargs)
write_xyz(**kwargs)