Source code for sknano.generators._fullerene_generator
# -*- coding: utf-8 -*-
"""
===============================================================================
Fullerene generators (:mod:`sknano.generators._fullerene_generators`)
===============================================================================
.. currentmodule:: sknano.generators._fullerene_generators
"""
from __future__ import absolute_import, division, print_function
from __future__ import unicode_literals
__docformat__ = 'restructuredtext en'
from pkg_resources import resource_filename
import os
# import numpy as np
from sknano.io import XYZReader
from sknano.structures import Fullerene
# from sknano.core.geometric_regions import Cuboid
from ._base import GeneratorBase
__all__ = ['FullereneGenerator']
[docs]class FullereneGenerator(GeneratorBase, Fullerene):
"""Fullerene structure generator class.
Parameters
----------
Raises
------
Examples
--------
First, load the :class:`~sknano.generators.FullereneGenerator` class.
>>> from sknano.generators import FullereneGenerator
>>> fg = FullereneGenerator(N=60)
>>> fg.save(fname='C60.data')
"""
[docs] def generate(self):
"""Generate structure data."""
CNdir = 'C' + str(self.N)
CNfile = 'C' + str(self.N)
if self.PG is not None:
CNfile += '-' + self.PG
if self.Ni is not None:
CNfile += '-{}'.format(self.Ni)
CNfile += '.xyz'
datadir = os.path.join(resource_filename('sknano', 'data/fullerenes'),
CNdir)
files = os.listdir(datadir)
if len(files) > 0:
if CNfile not in files:
# TODO: try to *intelligently* pick the best match
CNfile = files[0]
self._atoms = XYZReader(os.path.join(datadir, CNfile)).atoms
@classmethod
[docs] def save(self, fname=None, outpath=None, structure_format=None,
center_centroid=True, **kwargs):
"""Save structure data.
See :py:meth:`~sknano.generators.GeneratorBase.save` method
for documentation.
"""
if fname is None:
fname = self.generate_fname(self.N)
super().save(fname=fname, outpath=outpath,
structure_format=structure_format,
center_centroid=center_centroid, **kwargs)