.. _extended_czjzek_distribution:

Extended Czjzek distribution
----------------------------

An Extended Czjzek distribution model is a random perturbation of the second-rank
traceless symmetric tensors about a non-zero tensor. See :ref:`ext_czjzek_model` and
references within for a brief description of the model.

Extended Czjzek distribution of symmetric shielding tensors
'''''''''''''''''''''''''''''''''''''''''''''''''''''''''''

To generate an extended Czjzek distribution, use the
:class:`~mrsimulator.models.ExtCzjzekDistribution` class as follows.

.. plot::
    :format: doctest
    :context: close-figs
    :include-source:

    >>> from mrsimulator.models import ExtCzjzekDistribution
    >>> shielding_tensor = {'zeta': 80, 'eta': 0.4}
    >>> shielding_model = ExtCzjzekDistribution(shielding_tensor, eps=0.1)

The `ExtCzjzekDistribution` class accepts two arguments. The first argument is the
dominant tensor about which the perturbation applies, and the second parameter, `eps`,
is the perturbation fraction. The minimum value of the `eps` parameter is 0, which means
the distribution is the same as the dominant tensor. As the value of this parameter
increases, the distribution gets broader. At values greater than 1, the extended Czjzek
distribution approaches a Czjzek distribution. In the above example, we create an
extended Czjzek distribution about a second-rank traceless symmetric shielding tensor
described by anisotropy of 80 ppm and an asymmetry parameter of 0.4. The perturbation
fraction is 0.1.

As before, you may either draw random samples from this distribution or generate a
probability distribution function. Let's first draw points from this distribution, using
the :meth:`~mrsimulator.models.ExtCzjzekDistribution.rvs` method of the instance.

.. plot::
    :format: doctest
    :context: close-figs
    :include-source:

    >>> zeta_dist, eta_dist = shielding_model.rvs(size=50000)

In the above example, we draw `size=50000` random points of the distribution. The output
``zeta_dist`` and ``eta_dist`` hold the tensor parameter coordinates of the points, defined
in the Haeberlen convention.
The scatter plot of these coordinates is shown below.

.. plot::
    :format: python
    :context: close-figs
    :include-source:

    >>> import matplotlib.pyplot as plt # doctest: +SKIP
    >>> plt.scatter(zeta_dist, eta_dist, s=4, alpha=0.01) # doctest: +SKIP
    >>> plt.xlabel('$\zeta$ / ppm') # doctest: +SKIP
    >>> plt.ylabel('$\eta$') # doctest: +SKIP
    >>> plt.xlim(60, 100) # doctest: +SKIP
    >>> plt.ylim(0, 1) # doctest: +SKIP
    >>> plt.tight_layout() # doctest: +SKIP
    >>> plt.show() # doctest: +SKIP

----

Extended Czjzek distribution of symmetric quadrupolar tensors
'''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''

The extended Czjzek distribution of symmetric quadrupolar tensors follows a similar
setup as the extended Czjzek distribution of symmetric shielding tensors, shown above.
In the following example, we generate the probability distribution
function using the :meth:`~mrsimulator.models.ExtCzjzekDistribution.pdf` method.

.. plot::
    :format: doctest
    :context: close-figs
    :include-source:

    >>> import numpy as np
    >>> Cq_range = np.arange(100)*0.04 + 2 # pre-defined Cq range in MHz.
    >>> eta_range = np.arange(21)/20  # pre-defined eta range.
    ...
    >>> quad_tensor = {'Cq': 3.5, 'eta': 0.23} # Cq assumed in MHz
    >>> model_quad = ExtCzjzekDistribution(quad_tensor, eps=0.2)
    >>> Cq, eta, amp = model_quad.pdf(pos=[Cq_range, eta_range])

As with the case with Czjzek distribution, to generate a probability distribution of the
extended Czjzek distribution, we need to define a grid system over which the distribution
probabilities will be evaluated. We do so by defining the range of coordinates along the
two dimensions. In the above example, ``Cq_range`` and ``eta_range`` are the
range of :math:`\text{Cq}` and :math:`\eta_q` coordinates, which is then given as the
argument to the :meth:`~mrsimulator.models.ExtCzjzekDistribution.pdf` method. The output
``Cq``, ``eta``, and ``amp`` hold the two coordinates and amplitude, respectively.

The plot of the extended Czjzek probability distribution is shown below.

.. plot::
    :format: python
    :context: close-figs
    :include-source:

    >>> import matplotlib.pyplot as plt # doctest: +SKIP
    >>> plt.contourf(Cq, eta, amp, levels=10) # doctest: +SKIP
    >>> plt.xlabel('$C_q$ / MHz') # doctest: +SKIP
    >>> plt.ylabel('$\eta$') # doctest: +SKIP
    >>> plt.tight_layout() # doctest: +SKIP
    >>> plt.show() # doctest: +SKIP

.. note::
    The ``pdf`` method of the instance generates the probability distribution function
    by first drawing random points from the distribution and then binning it
    onto a pre-defined grid.

.. minigallery:: mrsimulator.models.ExtCzjzekDistribution
    :add-heading: Mini-gallery using the extended Czjzek distributions
    :heading-level: '