PrimitiveCellGrapheneGenerator

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

Bases: sknano.generators.GrapheneGeneratorBase, sknano.core.structures.PrimitiveCellGraphene

N-layer graphene generator class using a primitive unit cell.

Parameters:

• edge_length (float) – Length of graphene edges in Angstroms
• 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 ({'AA', 'AB'}, 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

Examples

>>> from sknano.generators import PrimitiveCellGrapheneGenerator
>>> graphene = PrimitiveCellGrapheneGenerator(edge_length=10)
>>> graphene.save()

Attributes

N	Number of graphene unit cells.
Natoms	N atoms.
Natoms_per_layer	Number of atoms per layer.
Natoms_per_unit_cell	Number of atoms per unit cell.
area	Total area of graphene supercell.
atoms	Structure Atoms.
basis	NanoStructureBase basis objects.
crystal_cell	Structure CrystalCell.
element1	Basis element 1
element2	Basis element 2
fmtstr	Format string.
lattice	Structure Crystal3DLattice.
lattice_shift	Lattice displacement vector.
mass	Total mass of atoms.
n1	Number of unit cells along Crystal3DLattice.a1.
n2	Number of unit cells along Crystal3DLattice.a2.
r1	Vector GrapheneMixin.n1 \(\times\) Crystal3DLattice.a1.
r2	Vector GrapheneMixin.n2 \(\times\) Crystal3DLattice.a2.
scaling_matrix	CrystalCell.scaling_matrix.
structure	An alias to self.
unit_cell	Structure UnitCell.
vdw_distance	Van der Waals distance.
vdw_radius	Van der Waals radius

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([edge_length])	Generate a filename string.
make_supercell(scaling_matrix[, wrap_coords])	Make supercell.
rotate(**kwargs)	Rotate crystal cell lattice, basis, and unit cell.
save([fname])	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.

Methods Summary

generate_fname([edge_length])	Generate a filename string.
save([fname])	Save structure data.

Methods Documentation

classmethod generate_fname(edge_length=None, **kwargs)

Generate a filename string.

save(fname=None, **kwargs)

Save structure data.

See save method for documentation.