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docs/source/tutorials.rst

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@@ -24,17 +24,15 @@ selected directory and plot resulting :math:`R_w` values from each morph.
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<https://global.oup.com/academic/product/
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atomic-pair-distribution-function-analysis-9780198885801>`_.
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2. Let us start by getting the Rw of ``SrFe2As2_150K.gr`` compared to
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2. Let us start by getting the :math:`R_w` of ``SrFe2As2_150K.gr`` compared to
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all other files in the directory. Run ::
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diffpy.morph SrFe2As2_150K.gr . --multiple-targets
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The multiple tag indicates we are comparing PDF file (first input)
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against all PDFs in a directory (second input). Our choice of file
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was ``SeFe2As2_150K.gr`` and directory was the cwd, which should be
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``morphsequence``.::
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diffpy.morph SrFe2As2_150K.gr . --multiple-targets --sort-by=temperature
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``morphsequence``.
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.. figure:: images/ex_tutorial_bar.png
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:align: center
@@ -43,16 +41,16 @@ selected directory and plot resulting :math:`R_w` values from each morph.
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Bar chart of :math:`R_W` values for each target file. Target files are
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listed in ASCII sort order.
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3. After running this, we get chart of Rw values for each target file.
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3. After running this, we get chart of :math:`R_w` values for each target file.
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However, this chart can be a bit confusing to interpret. To get a
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more understandable plot, run ::
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diffpy.morph SrFe2As2_150K.gr . --multiple-targets --sort-by=temperature
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This plots the Rw against the temperature parameter value provided
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This plots the :math:`R_w` against the temperature parameter value provided
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at the top of each file. Parameters are entries of the form
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``<parameter_name> = <parameter_value>`` and are located above
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the ``r`` versus ``gr`` table in each PDF file.::
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the ``r`` versus ``gr`` table in each PDF file. ::
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# SrFe2As2_150K.gr
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[PDF Parameters]
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Note that we are not applying a smear since it takes a long time to
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apply and does not significantly change the Rw values in this example.
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5. We should now see a sharper increase in Rw between 192K and 198K.
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5. We should now see a sharper increase in :math:`R_w` between 192K and 198K.
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6. Go back to the terminal to see optimized morphing parameters from each morph.
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@@ -219,27 +217,25 @@ Currently, the supported nanoparticle shapes include: spheres and spheroids.
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diffpy.morph Ni_nano_sphere.cgr Ni_nano_sphere.cgr
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3. Nanoparticles tend to have broader peaks at r-values larger
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Nanoparticles tend to have broader peaks at r-values larger
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than the particle size, corresponding to the much weaker
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correlations between molecules. On our plot, beyond r=22.5,
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peaks are too broad to be visible, indicating our particle
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size to be about 22.4. The approximate radius of a sphere
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would be half of that, or 11.2.::
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diffpy.morph Ni_bulk.gr Ni_nano_sphere.cgr --radius=11.2 -a
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would be half of that, or 11.2.
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4. Now, we are ready to perform a morph applying spherical
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3. Now, we are ready to perform a morph applying spherical
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effects. To do so, we use the ``--radius`` parameter ::
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diffpy.morph Ni_bulk.gr Ni_nano_sphere.cgr --radius=11.2 -a
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diffpy.morph Ni_bulk.gr Ni_nano_sphere.cgr --radius=11.2 -a --rmax=30
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5. We can see that the Rw value has significantly decreased
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4. We can see that the :math:`Rw` value has significantly decreased
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from before. Run without the ``-a`` tag to refine ::
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diffpy.morph Ni_bulk.gr Ni_nano_sphere.cgr --radius=11.2
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diffpy.morph Ni_bulk.gr Ni_nano_sphere.cgr --radius=11.2 --rmax=30
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6. After refining, we see the actual radius of the
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5. After refining, we see the actual radius of the
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nanoparticle was closer to 12.
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* Spheroidal Shape
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enough information to define our spheroid. To apply
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spheroid shape effects onto our bulk, run ::
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diffpy.morph Ni_bulk.gr Ni_nano_spheroid.cgr --radius=12 --pradius=6 -a
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diffpy.morph Ni_bulk.gr Ni_nano_spheroid.cgr --radius=12 --pradius=6 -a --rmax=30
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Note that the equatorial radius corresponds to the
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``--radius`` parameter and polar radius to ``--pradius``.

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