FullereneGenerator

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

Bases: sknano.generators.GeneratorMixin, sknano.generators.NanoStructureGenerator, sknano.core.structures.Fullerene

Fullerene structure generator class.

Examples

First, load the FullereneGenerator class.

>>> from sknano.generators import FullereneGenerator
>>> buckyball = FullereneGenerator(60)
>>> buckyball.save()

Attributes

N	Number of atoms.
Natoms	N atoms.
Niso	Isomer number.
Nisomers	Return number of N isomers.
PG	Point Group symmetry in Schoenflies notation.
atoms	Structure Atoms.
basis	Structure BasisAtoms.
crystal_cell	Structure CrystalCell.
data	Return dict of Fullerene data.
datafile	Return Fullerene xyz structure data file.
fmtstr	Format string.
lattice	Structure Crystal3DLattice.
lattice_shift	Lattice displacement vector.
mass	Total mass of atoms.
name	Return string representation if N is not None else None.
point_groups	List of point groups.
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.
generate_fname(datafile)
generate_unit_cell()	Generate Fullerene UnitCell.
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.
todict()	Return dict of Fullerene 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(datafile)
save([fname, outpath, structure_format, ...])	Save structure data.

Methods Documentation

classmethod generate_fname(datafile)

save(fname=None, outpath=None, structure_format=None, center_centroid=True, **kwargs)

Save structure data.

See save method for documentation.