Source code for sknano.structures._swnt_bundle

# -*- coding: utf-8 -*-
"""
==============================================================================
SWNT bundle structure class (:mod:`sknano.structures._swnt_bundle`)
==============================================================================

.. currentmodule:: sknano.structures._swnt_bundle

"""
from __future__ import absolute_import, division, print_function
from __future__ import unicode_literals
__docformat__ = 'restructuredtext en'

from ._nanotube_bundle import NanotubeBundleBase, compute_bundle_density
from ._swnt import SWNT

__all__ = ['SWNTBundle']


class SWNTBundle(NanotubeBundleBase, SWNT):
    """:class:`SWNT` bundle structure class.

    Parameters
    ----------
    *Ch : {:class:`python:tuple` or :class:`python:int`\ s}
        Either a 2-tuple of integers (i.e., *Ch = ((n, m)) or
        2 integers (i.e., *Ch = (n, m) specifying the chiral indices
        of the nanotube chiral vector
        :math:`\\mathbf{C}_h = n\\mathbf{a}_1 + m\\mathbf{a}_2 = (n, m)`.
    nx : :class:`python:int`, optional
        Number of nanotubes along the :math:`x` axis
    ny : :class:`python:int`, optional
        Number of nanotubes along the :math:`y` axis
    nz : :class:`python:int`, optional
        Number of repeat unit cells in the :math:`z` direction, along
        the *length* of the nanotube.
    basis : {:class:`python:list`}, optional
        List of :class:`python:str`\ s of element symbols or atomic number
        of the two atom basis (default: ['C', 'C'])

        .. versionadded:: 0.3.10

    element1, element2 : {str, int}, optional
        Element symbol or atomic number of basis
        :class:`~sknano.core.Atom` 1 and 2

        .. deprecated:: 0.3.10
           Use `basis` instead

    bond : float, optional
        :math:`\\mathrm{a}_{\\mathrm{CC}} =` distance between
        nearest neighbor atoms. Must be in units of **Angstroms**.
    Lz : float, optional
        Length of nanotube in units of **nanometers**.
        Overrides the `nz` value.

        .. versionadded:: 0.2.5

    tube_length : float, optional
        Length of nanotube in units of **nanometers**.
        Overrides the `nz` value.

        .. deprecated:: 0.2.5
           Use `Lz` instead

    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.

        .. versionadded:: 0.2.6

    verbose : bool, optional
        if `True`, show verbose output

    Examples
    --------

    Create a :math:`\\mathbf{C}_{h} = (10, 10)` hexagonally close packed
    (*hcp*)  :math:`5\\times 3\\times 10` :class:`SWNT` bundle.

    >>> from sknano.structures import SWNTBundle
    >>> swnt_bundle = SWNTBundle((10, 10), nx=5, ny=3, nz=10,
    ...                          bundle_packing='hcp')
    >>> print(swnt_bundle)
    SWNTBundle((10, 10), nx=5, ny=3, nz=10, basis=['C', 'C'], bond=1.42,
    bundle_packing='hcp', bundle_geometry=None)

    """
    def __init__(self, *args, **kwargs):

        super().__init__(*args, **kwargs)

        fmtstr = "{Ch!r}, nx={nx!r}, ny={ny!r}, "
        if self.fix_Lz:
            fmtstr += "Lz={Lz!r}, fix_Lz=True, "
        else:
            fmtstr += "nz={nz!r}, "

        self.fmtstr = fmtstr + "basis={basis!r}, bond={bond!r}, " + \
            "bundle_packing={bundle_packing!r}, " + \
            "bundle_geometry={bundle_geometry!r}"

    @property
    def bundle_density(self):
        return compute_bundle_density(self.n, self.m, r_vdw=self.vdw_radius,
                                      bond=self.bond, basis=self.basis)