.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "examples/1D_simulation(crystalline)/plot_12_quad_dipolar.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_12_quad_dipolar.py>`
        to download the full example code.

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

.. _sphx_glr_examples_1D_simulation(crystalline)_plot_12_quad_dipolar.py:


Influence of 14N on 13C NMR MAS spectra of glycine
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

The alpha-carbon resonance of glycine, 13C (I=1/2), attached to 14N (I=1).
The 14N quadrupolar tensor parameters were obtained from Hexem `et al.` [#f1]_

.. GENERATED FROM PYTHON SOURCE LINES 10-20

.. code-block:: Python

    import matplotlib.pyplot as plt
    import numpy as np

    from mrsimulator import Simulator, SpinSystem, Site, Coupling
    from mrsimulator.method.lib import BlochDecaySpectrum
    from mrsimulator import signal_processor as sp
    from mrsimulator.spin_system.tensors import SymmetricTensor
    from mrsimulator.method import SpectralDimension









.. GENERATED FROM PYTHON SOURCE LINES 22-23

Create a 13C-14N coupled spin system.

.. GENERATED FROM PYTHON SOURCE LINES 23-40

.. code-block:: Python

    spin_system = SpinSystem(
        sites=[
            Site(isotope="13C", isotropic_chemical_shift=0.0),
            Site(
                isotope="14N",
                isotropic_chemical_shift=0,  # in ppm
                quadrupolar=SymmetricTensor(
                    Cq=1.18e6,  # in Hz
                    eta=0.54,
                    alpha=0,
                    beta=5 * np.pi / 180,
                    gamma=0,
                ),
            ),
        ],
        couplings=[Coupling(site_index=[0, 1], dipolar=SymmetricTensor(D=-660.2))],
    )







.. GENERATED FROM PYTHON SOURCE LINES 41-42

Create a BlochDecaySpectrum method.

.. GENERATED FROM PYTHON SOURCE LINES 42-49

.. code-block:: Python

    method = BlochDecaySpectrum(
        channels=["13C"],
        magnetic_flux_density=3.5338,  # in T
        rotor_frequency=12000,  # in Hz
        spectral_dimensions=[SpectralDimension(count=2048, spectral_width=200)],
    )








.. GENERATED FROM PYTHON SOURCE LINES 50-51

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

.. GENERATED FROM PYTHON SOURCE LINES 51-55

.. code-block:: Python

    sim = Simulator(spin_systems=[spin_system], methods=[method])
    sim.config.integration_volume = "hemisphere"
    sim.run()








.. GENERATED FROM PYTHON SOURCE LINES 56-57

Add post-simulation signal processing.

.. GENERATED FROM PYTHON SOURCE LINES 57-67

.. code-block:: Python

    processor = sp.SignalProcessor(
        operations=[
            sp.IFFT(),
            sp.apodization.Gaussian(FWHM="1 Hz"),
            sp.FFT(),
        ]
    )
    processed_dataset = processor.apply_operations(dataset=sim.methods[0].simulation)
    processed_dataset.dimensions[0].to("Hz")








.. GENERATED FROM PYTHON SOURCE LINES 68-76

.. code-block:: Python

    plt.figure(figsize=(4.25, 3.0))
    ax = plt.subplot(projection="csdm")
    ax.plot(processed_dataset.real, color="black", linewidth=1)
    ax.invert_xaxis()
    plt.tight_layout()
    plt.show()





.. image-sg:: /examples/1D_simulation(crystalline)/images/sphx_glr_plot_12_quad_dipolar_001.png
   :alt: plot 12 quad dipolar
   :srcset: /examples/1D_simulation(crystalline)/images/sphx_glr_plot_12_quad_dipolar_001.png
   :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 77-82

.. [#f1] Hexem, J. G., Frey, M. H., and Opella, S. J., Influence of
     :math:`^{14}\text{N}` on :math:`^{13}\text{C}` NMR Spectra of Solids, J. Am.
     Chem. Soc., 1981, **103**, 224-226.
     `DOI: 10.1021/ja00391a057 <https://doi.org/10.1021/ja00391a057>`_



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

   **Total running time of the script:** (0 minutes 0.304 seconds)


.. _sphx_glr_download_examples_1D_simulation(crystalline)_plot_12_quad_dipolar.py:

.. only:: html

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

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

      :download:`Download Jupyter notebook: plot_12_quad_dipolar.ipynb <plot_12_quad_dipolar.ipynb>`

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

      :download:`Download Python source code: plot_12_quad_dipolar.py <plot_12_quad_dipolar.py>`


.. only:: html

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

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