CrystalStructureGenerator

class sknano.generators.CrystalStructureGenerator(*args, autogen=True, finalize=True, **kwargs)

Bases: sknano.generators.GeneratorMixin, sknano.generators.GeneratorBase

GeneratorBase sub-class for CrystalStructureBases

Attributes

Natoms	N atoms.
atoms	Structure Atoms.
basis	Structure BasisAtoms.
crystal_cell	Structure CrystalCell.
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.
generate([finalize])	Concrete implementation of generate method.
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.
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.

Methods Summary

save([fname, scaling_matrix])

Save structure data.

Methods Documentation

save(fname=None, scaling_matrix=None, **kwargs)

Save structure data.