Source code for sknano.generators._mwnt_bundle_generator
# -*- coding: utf-8 -*-
"""
==============================================================================
MWNT Bundle Generator (:mod:`sknano.generators._mwnt_bundle_generator`)
==============================================================================
.. currentmodule:: sknano.generators._mwnt_bundle_generator
"""
from __future__ import absolute_import, division, print_function, \
unicode_literals
__docformat__ = 'restructuredtext en'
from sknano.core import pluralize
from sknano.structures import MWNTBundle
from ._mwnt_generator import MWNTGenerator
from ._mixins import NanotubeBundleGeneratorMixin
__all__ = ['MWNTBundleGenerator']
[docs]class MWNTBundleGenerator(NanotubeBundleGeneratorMixin, MWNTBundle,
MWNTGenerator):
"""Class for generating multi-walled nanotube bundles.
.. versionadded:: 0.2.20
Parameters
----------
n, m : int
Chiral indices defining the nanotube chiral vector
:math:`\\mathbf{C}_{h} = n\\mathbf{a}_{1} + m\\mathbf{a}_{2} = (n, m)`.
nx, ny, nz : int, optional
Number of repeat unit cells in the :math:`x, y, z` dimensions.
element1, element2 : {str, int}, optional
Element symbol or atomic number of basis
:class:`~sknano.core.Atom` 1 and 2
bond : float, optional
:math:`\\mathrm{a}_{\\mathrm{CC}} =` distance between
nearest neighbor atoms. Must be in units of **Angstroms**.
Lx, Ly, Lz : float, optional
length of bundle in :math:`x, y, z` dimensions in **nanometers**.
Overrides the :math:`n_x, n_y, n_z` cell values.
fix_Lz : bool, optional
Generate the nanotube with length as close to the specified
:math:`L_z` as possible. If `True`, then
non integer :math:`n_z` cells are permitted.
add_outer_shells : bool, optional
Build the MWNT by adding outer shells
.. versionadded:: 0.2.23
add_inner_shells : bool, optional
Build the MWNT by adding inner shells
.. versionadded:: 0.2.23
max_shells : int, optional
Maximum number of shells per MWNT.
max_shell_diameter : float, optional
Maximum shell diameter, in units of **Angstroms**.
min_shells : int, optional
Minimum number of shells per MWNT.
min_shell_diameter : float, optional
Minimum shell diameter, in units of **Angstroms**.
new_shell_type : {None, 'AC', 'ZZ', 'achiral', 'chiral'}, optional
If `None`, the chiralities of the new shells are constrained only
by their diameter and will be chosen randomly if more than one
candidate chirality exists. If not `None`, then the
`new_shell_type` will be added as a constraint.
shell_spacing : float, optional
Shell spacing in units of **Angstroms**. Default
value is the van der Waals interaction distance of 3.4 Angstroms.
vdw_spacing : float, optional
van der Waals distance between nearest neighbor tubes
bundle_packing : {'hcp', 'ccp'}, optional
Packing arrangement of MWNT bundles. If `bundle_packing` is `None`,
then it will be determined by the `bundle_geometry` parameter if
`bundle_geometry` is not `None`. If both `bundle_packing` and
`bundle_geometry` are `None`, then `bundle_packing` defaults to `hcp`.
bundle_geometry : {'triangle', 'hexagon', 'square', 'rectangle'}, optional
autogen : bool, optional
if `True`, automatically call
:meth:`~MWNTGenerator.generate_unit_cell`,
followed by :meth:`~MWNTGenerator.generate_structure_data`.
verbose : bool, optional
if `True`, show verbose output
Examples
--------
>>> from sknano.generators import MWNTBundleGenerator
>>> mwntbundle = MWNTBundleGenerator(max_shells=5, Lz=1.0, fix_Lz=True,
... bundle_geometry='hexagon')
>>> mwntbundle.save_data()
.. image:: /images/5shell_mwnt_4040_outer_Ch_hcp_7tube_hexagon-01.png
"""
def __init__(self, autogen=True, **kwargs):
super(MWNTBundleGenerator, self).__init__(autogen=False, **kwargs)
if autogen:
super(MWNTBundleGenerator, self).generate_unit_cell()
self.generate_structure_data()
[docs] def generate_structure_data(self):
"""Generate structure data."""
super(MWNTBundleGenerator, self).generate_structure_data()
super(MWNTBundleGenerator, self).generate_bundle()
[docs] def save_data(self, fname=None, outpath=None, structure_format=None,
rotation_angle=None, rot_axis=None, anchor_point=None,
deg2rad=True, center_CM=True, savecopy=True, **kwargs):
"""Save structure data.
See :meth:`~sknano.generators.GeneratorBase.save_data` method
for documentation.
"""
if fname is None:
Nshells = '{}shell_mwnt'.format(self.Nshells)
chiralities = '@'.join([str(Ch).replace(' ', '')
for Ch in self.Ch])
packing = '{}cp'.format(self.bundle_packing[0])
Ntubes = '{}tube'.format(self.Ntubes)
fname_wordlist = None
if self.bundle_geometry is None:
nx = ''.join(('{}'.format(self.nx),
pluralize('cell', self.nx)))
ny = ''.join(('{}'.format(self.ny),
pluralize('cell', self.ny)))
cells = 'x'.join((nx, ny))
#if self._assert_integer_nz:
# nz = ''.join(('{}'.format(self.nz),
# pluralize('cell', self.nz)))
#else:
# nz = ''.join(('{:.2f}'.format(self.nz),
# pluralize('cell', self.nz)))
#cells = 'x'.join((nx, ny, nz))
if self.nx == 1 and self.ny == 1:
fname_wordlist = (Nshells, chiralities, cells)
else:
fname_wordlist = (Nshells, chiralities, packing, cells)
else:
fname_wordlist = \
(Nshells, chiralities, packing, Ntubes,
self.bundle_geometry)
fname = '_'.join(fname_wordlist)
super(MWNTBundleGenerator, self).save_data(
fname=fname, outpath=outpath, structure_format=structure_format,
rotation_angle=rotation_angle, rot_axis=rot_axis,
anchor_point=anchor_point, deg2rad=deg2rad, center_CM=center_CM,
savecopy=savecopy, **kwargs)