GrapheneGeneratorBase

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

Bases: sknano.generators.NanoStructureGenerator

N-layer graphene generator class.

Parameters:

• basis ({list}, optional) – List of strs of element symbols or atomic number of the two atom basis (default: [‘C’, ‘C’])
• bond (float, optional) – bond length between nearest-neighbor atoms in Angstroms.
• nlayers (int, optional) – Number of graphene layers.
• layer_spacing (float, optional) – Distance between layers in Angstroms.
• stacking_order ({'AB', 'AA'}, optional) – Stacking order of graphene layers
• layer_rotation_angles (list, optional) – list of rotation angles for each layer in degrees if degrees is True (default), otherwise in radians. The list length must equal the number of layers.
• layer_rotation_increment (float, optional) – incremental layer rotation angle in degrees if degrees is True (default), otherwise in radians. Each subsequent layer will be rotated by layer_rotation_increment relative to the layer below it.
• autogen (bool, optional) – automatically generate unit cell and full structure
• verbose (bool, optional) – verbose output

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])	Generate the full structure coordinates.
generate_fname([nlayers, basis])	Generate a filename string.
make_supercell(scaling_matrix[, wrap_coords])	Make supercell.
rotate(**kwargs)	Rotate crystal cell lattice, basis, and unit cell.
save([fname, outpath, structure_format, ...])	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

generate([finalize])	Generate the full structure coordinates.
generate_fname([nlayers, basis])	Generate a filename string.
save([fname, outpath, structure_format, ...])	Save structure data.

Methods Documentation

generate(finalize=True)

Generate the full structure coordinates.

classmethod generate_fname(nlayers=None, basis=None, **kwargs)

Generate a filename string.

save(fname=None, outpath=None, structure_format=None, center_centroid=True, rotation_angle=1.5707963267948966, rotation_axis='x', **kwargs)

Save structure data.

See save method for documentation.