RocksaltGenerator

class sknano.generators.RocksaltGenerator(*args, autogen=True, finalize=True, **kwargs)[source] [edit on github][source]

Bases: sknano.generators.CrystalStructureGenerator, sknano.core.structures.RocksaltStructure

RocksaltStructure generator class.

Examples

>>> from sknano.generators import RocksaltGenerator
>>> nacl = RocksaltGenerator(scaling_matrix=5)
>>> nacl.save()
../_images/rock_salt_5x5x5-1.png

Attributes

Natoms N atoms.
atoms Structure Atoms.
basis Structure BasisAtoms.
crystal_cell Structure CrystalCell.
fmtstr Format string.
lattice Structure Crystal3DLattice.
lattice_shift Lattice displacement vector.
mass Total mass of atoms.
scaling_matrix CrystalCell.scaling_matrix.
structure An alias to self.
unit_cell Structure UnitCell.

Methods

clear() Clear list of StructureMixin.atoms.
finalize() Finalize structure data by assigning unique ids and types to structure atoms.
from_pymatgen_structure(structure) Return a Crystal3DStructure from a pymatgen.core.Structure.
from_spacegroup(*args[, lattice, basis, ...]) Return CubicStructure from spacegroup.
generate([finalize]) Concrete implementation of generate method.
get_lattice([name, centering, basis]) Return cubic lattice.
make_supercell(scaling_matrix[, wrap_coords]) Make supercell.
rotate(**kwargs) Rotate crystal cell lattice, basis, and unit cell.
save([fname, scaling_matrix]) Save structure data.
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.
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.