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docs/source/morphpy.rst

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@@ -415,7 +415,8 @@ For this tutorial, we will go through two examples. One simple one
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involving shifting a function in the ``x`` and ``y`` directions, and
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another involving a Fourier transform.
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1. Let's start by taking a simple ``sine`` function:
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1. Let's start by taking a simple ``sine`` function.
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.. code-block:: python
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import numpy as np
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morph_table = np.array([morph_x, morph_y]).T
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2. Then, let our target function be that same ``sine`` function shifted
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to the right by ``0.3`` and up by ``0.7``:
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to the right by ``0.3`` and up by ``0.7``.
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.. code-block:: python
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target_x = morph_x + 0.3
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this would require us to refine over two separate morph
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operations. We can instead perform these morphs simultaneously
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by defining a function:
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.. code-block:: python
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def shift(x, y, hshift, vshift):
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return x + hshift, y + vshift
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4. Now, let's try finding the optimal shift parameters using the ``MorphFuncxy`` morph.
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We can try an initial guess of ``hshift=0.0`` and ``vshift=0.0``:
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We can try an initial guess of ``hshift=0.0`` and ``vshift=0.0``.
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.. code-block:: python
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from diffpy.morph.morphpy import morph_arrays
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initial_guesses = {"hshift": 0.0, "vshift": 0.0}
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info, table = morph_arrays(morph_table, target_table, funcxy=(shift, initial_guesses))
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5. Finally, to see the refined ``hshift`` and ``vshift`` parameters, we extract them from ``info``:
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5. Finally, to see the refined ``hshift`` and ``vshift`` parameters, we extract them from ``info``.
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.. code-block:: python
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print(f"Refined hshift: {info["funcxy"]["hshift"]}")
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1. Let's say you measured a signal of the form :math:`f(x)=\exp\{\cos(\pi x)\}`.
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Unfortunately, your measurement was taken against a noisy sinusoidal
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background of the form :math:`n(x)=A\sin(Bx)`, where ``A,B`` are unknown.
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background of the form :math:`n(x)=A\sin(Bx)`, where ``A``, ``B`` are unknown.
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For our example, let's say (unknown to us) that ``A=2`` and ``B=1.7``.
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.. code-block:: python
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import numpy as np
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2. Your colleague remembers they previously computed the Fourier transform
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of the function and has sent that to you.
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.. code-block:: python
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# We only consider the region where the grid is positive for simplicity
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target_table = np.array([target_x, target_f]).T
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3. We can now write a noise subtraction function that takes in our measured
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signal and guesses for parameters ``A,B``, and computes the Fourier
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signal and guesses for parameters ``A``, ``B``, and computes the Fourier
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transform post-noise-subtraction.
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.. code-block:: python
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def noise_subtracted_ft(x, y, A, B):
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4. Finally, we can provide initial guesses of ``A=0`` and ``B=1`` to the
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``MorphFuncxy`` morph and see what refined values we get.
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.. code-block:: python
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from diffpy.morph.morphpy import morph_arrays
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5. Print these values to see if they match with the true values of
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of ``A=2.0`` and ``B=1.7``!
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.. code-block:: python
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print(f"Refined A: {info["funcxy"]["A"]}")
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PDFs of materials with known structures.
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One does this by setting the ``MorphFuncxy`` function to a PDF
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computing function such as
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```PDFgetx3`` <https://www.diffpy.org/products/pdfgetx.html>`_.
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`PDFgetx3 <https://www.diffpy.org/products/pdfgetx.html>`_.
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The input (morphed) 1D function should be the 1D diffraction data
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one wishes to compute the PDF of and the target 1D function
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can be the PDF of a target material with similar geometry.

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