DATAData

class sknano.io.lammps_data.DATAData(fpath=None, **kwargs)

Bases: sknano.io.lammps_data.DATAReader

Class for reading and writing StructureData in LAMMPS data format.

Parameters:fpath (str, optional) –

Attributes

atoms	Structure Atoms.
basis	Structure BasisAtoms.
comment_line	Comment line.
crystal_cell	Structure CrystalCell.
fmtstr	Format string.
headers	Alias for header_data.
lattice	Structure Crystal3DLattice.
lattice_shift	Lattice displacement vector.
scaling_matrix	CrystalCell.scaling_matrix.
sections	Alias for section_data.
structure	An alias to self.
unit_cell	Structure UnitCell.

Methods

clear()	Clear list of StructureMixin.atoms.
delete(key)
formatter([atom_style])	Return DATAFormatter object.
get(section[, colnum, colname, colindex])	Return section with section.
make_supercell(scaling_matrix[, wrap_coords])	Make supercell.
map(*pairs)
maxbox()
maxtype()
newxyz()
read()	Read data file.
read_data(*args, **kwargs)	Read LAMMPS Data file.
read_dump(*args, **kwargs)	Read LAMMPS Dump file.
read_pdb(*args, **kwargs)	Read PDB file.
read_xyz(*args, **kwargs)	Read XYZ file.
reorder(colname, *order)
replace(section, new_data[, colnum, ...])	Replace section data.
rotate(**kwargs)	Rotate crystal cell lattice, basis, and unit cell.
todict()	Return dict of constructor parameters.
transform_lattice(scaling_matrix[, ...])	Transform structure lattice.
translate(t[, fix_anchor_points])	Translate crystal cell lattice, basis, and unit cell.
viz(isnap)
write([datafile, atoms, comment_line])	Write data 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

delete(key)
formatter([atom_style])	Return DATAFormatter object.
map(*pairs)
maxbox()
maxtype()
newxyz()
reorder(colname, *order)
replace(section, new_data[, colnum, ...])	Replace section data.
viz(isnap)
write([datafile, atoms, comment_line])	Write data file.

Methods Documentation

delete(key)

classmethod formatter(atom_style='full', **kwargs)

Return DATAFormatter object.

map(*pairs)

maxbox()

maxtype()

newxyz()

reorder(colname, *order)

replace(section, new_data, colnum=None, colname=None, colindex=None)

Replace section data.

Parameters:

• section (str) –
• new_data (sequence) –
• colnum (int, optional) –
• colname (str, optional) –
• colindex (int, optional) –

viz(isnap)

write(datafile=None, atoms=None, comment_line=None, **kwargs)

Write data file.

Parameters:

• datafile (str, optional) –
• atoms (Atoms, optional) –
• comment_line (str, optional) – A string written to the first line of data file. If None, then it is the current version string of scikit-nano.