.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "examples/1D_simulation(crystalline)/plot_3_quad_csa.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

    .. note::
        :class: sphx-glr-download-link-note

        :ref:`Go to the end <sphx_glr_download_examples_1D_simulation(crystalline)_plot_3_quad_csa.py>`
        to download the full example code

.. rst-class:: sphx-glr-example-title

.. _sphx_glr_examples_1D_simulation(crystalline)_plot_3_quad_csa.py:


Non-coincidental Quad and CSA, ¹⁷O (I=5/2)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

¹⁷O (I=5/2) quadrupolar static spectrum simulation.

.. GENERATED FROM PYTHON SOURCE LINES 9-18

The following example illustrates the simulation of NMR spectra arising from
non-coincidental quadrupolar and shielding tensors. The tensor parameter values for
the simulation are obtained from Yamada `et al.` [#f1]_, for the
:math:`^{17}\text{O}` site in benzanilide.

.. warning::
    The Euler angles representation used by Yamada `et al` is different from the
    representation used in mrsimulator. The resulting simulation might not resemble
    the published spectrum.

.. GENERATED FROM PYTHON SOURCE LINES 18-27

.. code-block:: Python

    import numpy as np
    import matplotlib.pyplot as plt

    from mrsimulator import Simulator, SpinSystem, Site
    from mrsimulator.method.lib import BlochDecayCTSpectrum
    from mrsimulator.spin_system.tensors import SymmetricTensor
    from mrsimulator.method import SpectralDimension









.. GENERATED FROM PYTHON SOURCE LINES 29-30

Create the spin system.

.. GENERATED FROM PYTHON SOURCE LINES 30-44

.. code-block:: Python

    site = Site(
        isotope="17O",
        isotropic_chemical_shift=320,  # in ppm
        shielding_symmetric=SymmetricTensor(zeta=376.667, eta=0.345),
        quadrupolar=SymmetricTensor(
            Cq=8.97e6,  # in Hz
            eta=0.15,
            alpha=5 * np.pi / 180,
            beta=np.pi / 2,
            gamma=70 * np.pi / 180,
        ),
    )
    spin_system = SpinSystem(sites=[site])








.. GENERATED FROM PYTHON SOURCE LINES 45-46

Create a central transition selective Bloch decay spectrum method.

.. GENERATED FROM PYTHON SOURCE LINES 46-61

.. code-block:: Python

    method = BlochDecayCTSpectrum(
        channels=["17O"],
        magnetic_flux_density=11.74,  # in T
        rotor_frequency=0,  # in Hz
        rotor_angle=0,  # in rads
        spectral_dimensions=[
            SpectralDimension(
                count=1024,
                spectral_width=1e5,  # in Hz
                reference_offset=22500,  # in Hz
                label=r"$^{17}$O resonances",
            )
        ],
    )








.. GENERATED FROM PYTHON SOURCE LINES 62-63

Create the Simulator object and add method and spin system objects.

.. GENERATED FROM PYTHON SOURCE LINES 63-79

.. code-block:: Python

    sim = Simulator(spin_systems=[spin_system], methods=[method])

    # Since the spin system have non-zero Euler angles, set the integration_volume to
    # hemisphere.
    sim.config.integration_volume = "hemisphere"
    sim.run()

    # The plot of the simulation before signal processing.
    plt.figure(figsize=(4.25, 3.0))
    ax = plt.subplot(projection="csdm")
    ax.plot(sim.methods[0].simulation.real, color="black", linewidth=1)
    ax.invert_xaxis()
    plt.tight_layout()
    plt.show()





.. image-sg:: /examples/1D_simulation(crystalline)/images/sphx_glr_plot_3_quad_csa_001.png
   :alt: plot 3 quad csa
   :srcset: /examples/1D_simulation(crystalline)/images/sphx_glr_plot_3_quad_csa_001.png
   :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 80-84

.. [#f1] Yamada, K., Dong, S., Wu, G., Solid-State 17O NMR Investigation of the
      Carbonyl Oxygen Electric-Field-Gradient Tensor and Chemical Shielding Tensor in
      Amides, J. Am. Chem. Soc. 2000, **122**, 11602-11609.
      `DOI: 10.1021/ja0008315 <https://doi.org/10.1021/ja0008315>`_


.. rst-class:: sphx-glr-timing

   **Total running time of the script:** (0 minutes 0.295 seconds)


.. _sphx_glr_download_examples_1D_simulation(crystalline)_plot_3_quad_csa.py:

.. only:: html

  .. container:: sphx-glr-footer sphx-glr-footer-example

    .. container:: sphx-glr-download sphx-glr-download-jupyter

      :download:`Download Jupyter notebook: plot_3_quad_csa.ipynb <plot_3_quad_csa.ipynb>`

    .. container:: sphx-glr-download sphx-glr-download-python

      :download:`Download Python source code: plot_3_quad_csa.py <plot_3_quad_csa.py>`


.. only:: html

 .. rst-class:: sphx-glr-signature

    `Gallery generated by Sphinx-Gallery <https://sphinx-gallery.github.io>`_