FullereneGenerator

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

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()
../_images/buckyball-1.png

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)[source] [edit on github][source]
save(fname=None, outpath=None, structure_format=None, center_centroid=True, **kwargs)[source] [edit on github][source]

Save structure data.

See save method for documentation.