From 1d671738a39cdf99781965fc9d77c9cb8746620e Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Wed, 30 Jul 2025 16:11:28 -0400 Subject: [PATCH 1/6] doc: add Ni.cif and Ni.gr --- doc/source/data/Ni.cif | 216 ++ doc/source/data/Ni.gr | 6022 ++++++++++++++++++++++++++++++++++++++++ 2 files changed, 6238 insertions(+) create mode 100644 doc/source/data/Ni.cif create mode 100644 doc/source/data/Ni.gr diff --git a/doc/source/data/Ni.cif b/doc/source/data/Ni.cif new file mode 100644 index 0000000..cfaa968 --- /dev/null +++ b/doc/source/data/Ni.cif @@ -0,0 +1,216 @@ +data_New_Crystal +_audit_creation_method 'generated by CrystalMaker 9.0.3' +_cell_length_a 3.5200(0) +_cell_length_b 3.5200(0) +_cell_length_c 3.5200(0) +_cell_angle_alpha 90.0000(0) +_cell_angle_beta 90.0000(0) +_cell_angle_gamma 90.0000(0) + +_symmetry_space_group_name_H-M 'F m3m' +_symmetry_Int_Tables_number 225 +_symmetry_cell_setting cubic +loop_ +_symmetry_equiv_pos_as_xyz +'+x,+y,+z' +'+x,1/2+y,1/2+z' +'1/2+x,1/2+y,+z' +'1/2+x,+y,1/2+z' +'+z,+x,+y' +'+z,1/2+x,1/2+y' +'1/2+z,1/2+x,+y' +'1/2+z,+x,1/2+y' +'+y,+z,+x' +'+y,1/2+z,1/2+x' +'1/2+y,1/2+z,+x' +'1/2+y,+z,1/2+x' +'+x,+y,-z' +'+x,1/2+y,1/2-z' +'1/2+x,1/2+y,-z' +'1/2+x,+y,1/2-z' +'+z,+x,-y' +'+z,1/2+x,1/2-y' +'1/2+z,1/2+x,-y' +'1/2+z,+x,1/2-y' +'+y,+z,-x' +'+y,1/2+z,1/2-x' +'1/2+y,1/2+z,-x' +'1/2+y,+z,1/2-x' +'-x,+y,+z' +'-x,1/2+y,1/2+z' +'1/2-x,1/2+y,+z' +'1/2-x,+y,1/2+z' +'-z,+x,+y' +'-z,1/2+x,1/2+y' +'1/2-z,1/2+x,+y' +'1/2-z,+x,1/2+y' +'-y,+z,+x' +'-y,1/2+z,1/2+x' +'1/2-y,1/2+z,+x' +'1/2-y,+z,1/2+x' +'-x,+y,-z' +'-x,1/2+y,1/2-z' +'1/2-x,1/2+y,-z' +'1/2-x,+y,1/2-z' +'-z,+x,-y' +'-z,1/2+x,1/2-y' +'1/2-z,1/2+x,-y' +'1/2-z,+x,1/2-y' +'-y,+z,-x' +'-y,1/2+z,1/2-x' +'1/2-y,1/2+z,-x' +'1/2-y,+z,1/2-x' +'+y,+x,+z' +'+y,1/2+x,1/2+z' +'1/2+y,1/2+x,+z' +'1/2+y,+x,1/2+z' +'+x,+z,+y' +'+x,1/2+z,1/2+y' +'1/2+x,1/2+z,+y' +'1/2+x,+z,1/2+y' +'+z,+y,+x' +'+z,1/2+y,1/2+x' +'1/2+z,1/2+y,+x' +'1/2+z,+y,1/2+x' +'+y,+x,-z' +'+y,1/2+x,1/2-z' +'1/2+y,1/2+x,-z' +'1/2+y,+x,1/2-z' +'+x,+z,-y' +'+x,1/2+z,1/2-y' +'1/2+x,1/2+z,-y' +'1/2+x,+z,1/2-y' +'+z,+y,-x' +'+z,1/2+y,1/2-x' +'1/2+z,1/2+y,-x' +'1/2+z,+y,1/2-x' +'+y,-x,+z' +'+y,1/2-x,1/2+z' +'1/2+y,1/2-x,+z' +'1/2+y,-x,1/2+z' +'+x,-z,+y' +'+x,1/2-z,1/2+y' +'1/2+x,1/2-z,+y' +'1/2+x,-z,1/2+y' +'+z,-y,+x' +'+z,1/2-y,1/2+x' +'1/2+z,1/2-y,+x' +'1/2+z,-y,1/2+x' +'+y,-x,-z' +'+y,1/2-x,1/2-z' +'1/2+y,1/2-x,-z' +'1/2+y,-x,1/2-z' +'+x,-z,-y' +'+x,1/2-z,1/2-y' +'1/2+x,1/2-z,-y' +'1/2+x,-z,1/2-y' +'+z,-y,-x' +'+z,1/2-y,1/2-x' +'1/2+z,1/2-y,-x' +'1/2+z,-y,1/2-x' +'-x,-y,-z' +'-x,1/2-y,1/2-z' +'1/2-x,1/2-y,-z' +'1/2-x,-y,1/2-z' +'-z,-x,-y' +'-z,1/2-x,1/2-y' +'1/2-z,1/2-x,-y' +'1/2-z,-x,1/2-y' +'-y,-z,-x' +'-y,1/2-z,1/2-x' +'1/2-y,1/2-z,-x' +'1/2-y,-z,1/2-x' +'-x,-y,+z' +'-x,1/2-y,1/2+z' +'1/2-x,1/2-y,+z' +'1/2-x,-y,1/2+z' +'-z,-x,+y' +'-z,1/2-x,1/2+y' +'1/2-z,1/2-x,+y' +'1/2-z,-x,1/2+y' +'-y,-z,+x' +'-y,1/2-z,1/2+x' +'1/2-y,1/2-z,+x' +'1/2-y,-z,1/2+x' +'+x,-y,-z' +'+x,1/2-y,1/2-z' +'1/2+x,1/2-y,-z' +'1/2+x,-y,1/2-z' +'+z,-x,-y' +'+z,1/2-x,1/2-y' +'1/2+z,1/2-x,-y' +'1/2+z,-x,1/2-y' +'+y,-z,-x' +'+y,1/2-z,1/2-x' +'1/2+y,1/2-z,-x' +'1/2+y,-z,1/2-x' +'+x,-y,+z' +'+x,1/2-y,1/2+z' +'1/2+x,1/2-y,+z' +'1/2+x,-y,1/2+z' +'+z,-x,+y' +'+z,1/2-x,1/2+y' +'1/2+z,1/2-x,+y' +'1/2+z,-x,1/2+y' +'+y,-z,+x' +'+y,1/2-z,1/2+x' +'1/2+y,1/2-z,+x' +'1/2+y,-z,1/2+x' +'-y,-x,-z' +'-y,1/2-x,1/2-z' +'1/2-y,1/2-x,-z' +'1/2-y,-x,1/2-z' +'-x,-z,-y' +'-x,1/2-z,1/2-y' +'1/2-x,1/2-z,-y' +'1/2-x,-z,1/2-y' +'-z,-y,-x' +'-z,1/2-y,1/2-x' +'1/2-z,1/2-y,-x' +'1/2-z,-y,1/2-x' +'-y,-x,+z' +'-y,1/2-x,1/2+z' +'1/2-y,1/2-x,+z' +'1/2-y,-x,1/2+z' +'-x,-z,+y' +'-x,1/2-z,1/2+y' +'1/2-x,1/2-z,+y' +'1/2-x,-z,1/2+y' +'-z,-y,+x' +'-z,1/2-y,1/2+x' +'1/2-z,1/2-y,+x' +'1/2-z,-y,1/2+x' +'-y,+x,-z' +'-y,1/2+x,1/2-z' +'1/2-y,1/2+x,-z' +'1/2-y,+x,1/2-z' +'-x,+z,-y' +'-x,1/2+z,1/2-y' +'1/2-x,1/2+z,-y' +'1/2-x,+z,1/2-y' +'-z,+y,-x' +'-z,1/2+y,1/2-x' +'1/2-z,1/2+y,-x' +'1/2-z,+y,1/2-x' +'-y,+x,+z' +'-y,1/2+x,1/2+z' +'1/2-y,1/2+x,+z' +'1/2-y,+x,1/2+z' +'-x,+z,+y' +'-x,1/2+z,1/2+y' +'1/2-x,1/2+z,+y' +'1/2-x,+z,1/2+y' +'-z,+y,+x' +'-z,1/2+y,1/2+x' +'1/2-z,1/2+y,+x' +'1/2-z,+y,1/2+x' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_B_iso_or_equiv +_atom_site_occupancy + Ni1 Ni 0.0000 0.0000 0.0000 0.1 1.0 diff --git a/doc/source/data/Ni.gr b/doc/source/data/Ni.gr new file mode 100644 index 0000000..a1565fc --- /dev/null +++ b/doc/source/data/Ni.gr @@ -0,0 +1,6022 @@ +# xPDFsuite Configuration # +[PDF] +wavelength = 0.1836 +dataformat = Qnm +inputfile = Ni.chi +backgroundfile = +mode = xray +bgscale = 1.0 +composition = Ni +outputtype = gr +qmaxinst = 25.0 +qmin = 0.5 +qmax = 25.0 +rmax = 60.0 +rmin = 0.0 +rstep = 0.01 +rpoly = 0.9 + +#### start data +#S 1 +#L r($\AA$) G($\AA^{-2}$) +0 0 +0.01 -0.000497956 +0.02 -0.000963367 +0.03 -0.00136826 +0.04 -0.0016883 +0.05 -0.00190424 +0.06 -0.00200301 +0.07 -0.0019785 +0.08 -0.00183191 +0.09 -0.00157013 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deletion(-) diff --git a/doc/source/tutorials/index.rst b/doc/source/tutorials/index.rst index 42fef8e..bdcce44 100644 --- a/doc/source/tutorials/index.rst +++ b/doc/source/tutorials/index.rst @@ -1,4 +1,228 @@ Tutorials ========= -Examples usage of ``diffpy.cmi`` can be found at `this GitHub repo `_. Tutorials coming soon... +The atomic pair distribution function (PDF) provides a powerful route to understanding the local atomic structure of materials in real space. +Despite its utility, PDF fitting and analysis can be challenging. +The process of understand PDFs requires time, care, and the development of intuition to connect structural models to experimental data. +Hopefully by the end of this tutorial series, PDF fitting will go from being a mysterious black box to a powerful tool in your structural analysis. + +Example usage of ``diffpy.cmi`` can be found at `this GitHub repo `_. + +.. _structural-parameters: + +Structural parameters +--------------------- + +Before we start fitting PDFs, lets first understand the parameters that will be refined on and what they mean. +It is important to understand these parameters as they will help you gain better insight into the fitting process and +how to interpret the results. + +.. include:: ../snippets/structure_params.rst + +.. _dataset-parameters: + +Dataset parameters +------------------ + +.. include:: ../snippets/data_params.rst + + +Bulk Ni PDF fitting +------------------- +Although it is easier (and recommended) to fit PDFs of bulk homogeneous materials in `PDFgui `_, +fitting a bulk PDF in ``diffpy.cmi`` will provide you with a deeper insight into the fitting process. Additionally, this pedagogical +example will help you build up confidence in using ``diffpy.cmi``. + +For bulk PDFs, we highly recommend using PDFgui. PDFgui is a great stepping stone before using ``diffpy.cmi``. +If you don't know how to use PDFgui, please see this +`PDFgui tutorial `_ +to fit the same Ni PDF with PDFgui. + +.. admonition:: Data Download + + First, visit `this link `_ and download the files for this tutorial: + + - ``Ni.cif`` + - ``Ni.gr`` + +1. To start, we must first import all necessary modules and packages. + + .. code-block:: python + + import matplotlib.pyplot as plt + import numpy as np + + from diffpy.utils.parsers.loaddata import loadData + from diffpy.structure import loadStructure + from diffpy.srfit.fitbase import FitContribution, FitRecipe + from diffpy.srfit.fitbase import Profile + from diffpy.srfit.pdf import PDFParser, PDFGenerator + from diffpy.structure.parsers import getParser + from diffpy.srfit.structure import constrainAsSpaceGroup + +2. As a sanity check, lets load the cif and PDF data to see what they look like. + + .. code-block:: python + + stru_path = "~/path/to/data/Ni.cif" + data_path = "~/path/to/data/Ni.gr" + # Load the structure and PDF data + structure = loadStructure(stru_path) + pdf_data = loadData(data_path) + print("Ni cif file:") + print(structure) + + r = pdf_data[:, 0] + g = pdf_data[:, 1] + plt.plot(r, g, label="PDF Data") + plt.xlabel("r (Angstrom)") + plt.ylabel("G(r)") + plt.title("Ni PDF Data") + plt.legend() + plt.show() + +3. Once you see the data and have a feel for it, we can begin the fitting process. We will first define + the :ref:`dataset-parameters` and :ref:`Structural parameters `. These values + will be used to initialize our fit. Given this data, these values are reasonable starting points. + + .. code-block:: python + + PDF_RMIN = 1.5 + PDF_RMAX = 50 + PDF_RSTEP = 0.01 + QMAX = 25 + QMIN = 0.1 + CUBICLAT_I = 3.52 + SCALE_I = 0.4 + UISO_I = 0.005 + DELTA2_I = 2 + QDAMP_I = 0.04 + QBROAD_I = 0.02 + +4. Now, we will define a function called ``make_recipe``. + This function will essentially tell the fit what to do. It contains all the necessary parameters and + contributions for the PDF fitting process. Because looking at a function with a lot of code is scary, + here is a gist of what the function does. + + + .. image:: ../img/makerecipe_flow.png + :alt: codecov-in-pr-comment + :width: 210px + :align: right + + - **Parses PDF data:** Given the PDF data file it extracts the Q_min and Q_max values. + - **Parses cif file:** Given the cif file it extracts the structure and space group information. + - **Simulates a PDF:** Given the structure, it computes a simulated PDF over predefined r-range. + - **Creates a Fit Contribution:** This will hold the simulated PDF and the experimental PDF. + - **Creates a Fit Recipe:** This is the main recipe that combines all contributions and parameters for the fit. + - **Refines params based on Fit Recipe:** When the function is called, the parameters defined in the fit recipe are refined to best fit the data. + + + + .. code-block:: python + + def make_recipe(cif_path, dat_path): + + # 1. Get structural info + p_cif = getParser('cif') # Get the parser for CIF files + stru = p_cif.parseFile(cif_path) # Using the parser, load the structure from the CIF + sg = p_cif.spacegroup.short_name # Get the space group to constrain the fit later on + + # 2. Get PDF data + profile = Profile() # Create a Profile object to hold PDF data and metadata + parser = PDFParser() # Create a PDFParser to get the appropriate Q_min and Q_max + parser.parseFile(dat_path) # Parse the PDF data file + profile.loadParsedData(parser) # Load the parsed PDF data into the profile + profile.setCalculationRange( + xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP + ) # Set the calculation range for the PDF fit + + # 3. Create a PDFGenerator to generate a simulated PDF from the structure + genpdf = PDFGenerator("generatedPDF") # Give the generator a name + genpdf.setStructure(stru, periodic=True) # Give the generator the structure + + # 4. Create a Fit Contribution object + contribution = FitContribution("niPDFfit") # Give the contribution a name + contribution.addProfileGenerator(genpdf) # Add the PDFGenerator to the contribution + + # 5. Add the Profile to the contribution + contribution.setProfile(profile, xname="r") # Add the Profile to the contribution + + # 6. Set the equation used to combine the simulated PDF with the experimental PDF + contribution.setEquation("s1*generatedPDF") # scaling factor for the simulated PDF + + # 7. Create a Fit Recipe which turns our physics model into a mathematical recipe + recipe = FitRecipe() + recipe.addContribution(contribution) # Add the contribution to the recipe + + # 8. Initialize the experimental parameters + recipe.niPDFfit.generatedPDF.qdamp.value = QDAMP_I + recipe.niPDFfit.generatedPDF.qbroad.value = QBROAD_I + recipe.niPDFfit.generatedPDF.setQmin(QMIN) + recipe.niPDFfit.generatedPDF.setQmax(QMAX) + + # 9. Add scaling factor to the recipe + recipe.addVar(contribution.s1, value=SCALE_I, tag="scale") + + # 10. Add structural params to recipe, constraining them to the space group + spacegroupparams = constrainAsSpaceGroup(genpdf.phase, sg) # Extract SG constraints + for par in spacegroupparams.latpars: # Iterate over constrained lattice parameters + recipe.addVar(par, + value=CUBICLAT_I, + name="fcc_lat", + tag="lat") + for par in spacegroupparams.adppars: # Iterate over constrained ADPs + recipe.addVar(par, + value=UISO_I, + fixed=False, + name="fcc_ADP", + tag="adp") + recipe.addVar(genpdf.delta2, + name="Ni_Delta2", + value=DELTA2_I, + tag="d2") # Add delta2 parameter for PDF peak broadening + + # 11. Add instrumental Qdamp and Qbroad parameters to the recipe + recipe.addVar(genpdf.qdamp, + fixed=False, + name="Calib_Qdamp", + value=QDAMP_I, + tag="inst") + recipe.addVar(genpdf.qbroad, + fixed=False, + name="Calib_Qbroad", + value=QBROAD_I, + tag="inst") + return recipe + +5. Now we can call ``make_recipe`` and plot the fit, experimental, and difference curves to evaluate how well the data fit. + + .. code-block:: python + + recipe = make_recipe(cif_path, dat_path) # Call the function to create the fit recipe + recipe() + r = recipe.pdfcontrib.profile.x + g = recipe.pdfcontrib.profile.y + gcalc = recipe.pdfcontrib.profile.ycalc + diffzero = -0.65 * max(g) * np.ones_like(g) # offset the difference curve + diff = g - gcalc + diffzero + + plt.figure(figsize=(15, 6)) + plt.scatter(r, g, label="Experimental PDF") + plt.plot(r, gcalc, label="Fitted PDF") + plt.plot(r, diff, label="Difference") + + plt.xlabel("r (Angstrom)") + plt.ylabel("G(r)") + plt.title("Ni PDF Fit") + plt.legend() + plt.show() + + Once you run the above code, you should see a plot similar to the one below. + + .. image:: ../img/Ni_Fit.png + :alt: codecov-in-pr-comment + :width: 700px + :align: center + +Congratulations! You have successfully fit a bulk Ni PDF using ``diffpy.cmi``. You are now one step closer to becoming a PDF fitting expert. From 115240e38b5a1da94d4a3faca8bc1c56c9925cea Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Wed, 30 Jul 2025 16:18:04 -0400 Subject: [PATCH 4/6] doc: param tables --- doc/source/snippets/data_params.rst | 37 +++++++++++++++++++++ doc/source/snippets/structure_params.rst | 41 ++++++++++++++++++++++++ 2 files changed, 78 insertions(+) create mode 100644 doc/source/snippets/data_params.rst create mode 100644 doc/source/snippets/structure_params.rst diff --git a/doc/source/snippets/data_params.rst b/doc/source/snippets/data_params.rst new file mode 100644 index 0000000..06674f2 --- /dev/null +++ b/doc/source/snippets/data_params.rst @@ -0,0 +1,37 @@ +.. list-table:: + :widths: 2 6 2 2 + :header-rows: 1 + :class: wrap-text + + * - PDF Parameter + - Description + - Refineable? + - Structural or Instrumental? + * - ``scale`` + - Overall scaling factor between calculated and observed PDFs; sets the absolute intensity. + - Yes + - Instrumental + * - ``qdamp`` + - Damping of PDF peaks due to limited experimental Q-range. Typically affects high-r ripples and overall peak amplitudes. + - Yes + - Instrumental + * - ``qbroad`` + - Instrumental or sample-related broadening of PDF peaks. This is due to the fact that diffraction peaks have different widths as a function of Q. + - Yes + - Instrumental + * - ``qmin`` + - Minimum Q included in the fit; sets the lower bound of the S(Q) integration range. + - No, from experiment/setup + - Instrumental + * - ``qmax`` + - Maximum Q included in the fit; sets the upper bound of the S(Q) integration range. + - No, from experiment/setup + - Instrumental + * - ``rmin`` + - Minimum r (distance) included in the fit; sets the lower bound of the fitting range. + - No, from experiment/setup + - Instrumental + * - ``rmax`` + - Maximum r (distance) included in the fit; sets the upper bound of the fitting range. + - No, from experiment/setup + - Instrumental (unless fitting to nanoparticles) diff --git a/doc/source/snippets/structure_params.rst b/doc/source/snippets/structure_params.rst new file mode 100644 index 0000000..edfabed --- /dev/null +++ b/doc/source/snippets/structure_params.rst @@ -0,0 +1,41 @@ +.. list-table:: + :widths: 2 6 2 2 + :header-rows: 1 + :class: wrap-text + + * - PDF Parameter + - Description + - Refineable? + - Structural or Instrumental? + * - ``a``, ``b``, ``c`` + - Lattice parameters of the crystal structure. + - Yes + - Structural + * - ``alpha``, ``beta``, ``gamma`` + - Angles between lattice vectors + - Yes + - Structural + * - ``delta1`` + - Constant (r-independent) peak broadening parameter accounting for uniform broadening of PDF peaks due to static disorder or residual instrumental effects. + - Yes + - Both + * - ``delta2`` + - Correlated motion parameter accounting for r-dependent broadening (increases with r) of PDF peaks due to correlated atomic motion. + - Yes + - Structural + * - ``biso`` or ``Uiso`` + - Isotropic atomic displacement parameter (ADP); models thermal vibration/disorder for each atom type. (note: ``biso=8*pi^2*Uiso``) + - Yes + - Structural + * - ``uij`` + - Anisotropic ADPs constrained by space group symmetry. + - Yes + - Structural + * - ``dscale`` + - Correction factor for background or density mismatch. + - Sometimes; often fixed + - Instrumental + * - ``sratio`` + - Ratio of coherent to incoherent scattering, used in some models. + - Sometimes + - Instrumental From 19a9b0a23a08df5270419693bc63816e6d09eef2 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Wed, 30 Jul 2025 16:18:40 -0400 Subject: [PATCH 5/6] chore: news --- news/tutorial1.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/tutorial1.rst diff --git a/news/tutorial1.rst b/news/tutorial1.rst new file mode 100644 index 0000000..2bac106 --- /dev/null +++ b/news/tutorial1.rst @@ -0,0 +1,23 @@ +**Added:** + +* Add bulk Ni PDF fitting tutorial. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From 169dfc51614971293ad9e528be124e6adc2ef85b Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Thu, 31 Jul 2025 10:07:32 -0400 Subject: [PATCH 6/6] docs: fix qmin qmax description --- doc/source/snippets/data_params.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/source/snippets/data_params.rst b/doc/source/snippets/data_params.rst index 06674f2..8bd4c90 100644 --- a/doc/source/snippets/data_params.rst +++ b/doc/source/snippets/data_params.rst @@ -20,11 +20,11 @@ - Yes - Instrumental * - ``qmin`` - - Minimum Q included in the fit; sets the lower bound of the S(Q) integration range. + - Minimum Q included in the fit; sets the lower bound of the fourier transform (converting S(Q) to G(r)). - No, from experiment/setup - Instrumental * - ``qmax`` - - Maximum Q included in the fit; sets the upper bound of the S(Q) integration range. + - Maximum Q included in the fit; sets the upper bound of the fourier transform (converting S(Q) to G(r)). - No, from experiment/setup - Instrumental * - ``rmin``