From e8d8ee00c19e676ce5272b3068f77a87cd109125 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 26 Oct 2026 17:22:55 -0400 Subject: [PATCH 1/4] ci: remove the diffpy.srfit 3.4.0rc0 bridge and require srfit>=3.4.0 srfit 3.4.0 is on conda-forge, so CI no longer needs to pip install the rc (reverts 000e71b). cmipdf calls methods that srfit 3.3.1 lacks (19 of 49 tests fail with it), so declare the lower bound in conda.txt and pip.txt. Closes #6. Co-Authored-By: Claude Opus 5.5 --- .../matrix-and-codecov-on-merge-to-main.yml | 3 --- .github/workflows/tests-on-pr.yml | 3 --- news/rm-srfit-rc-pin.rst | 23 +++++++++++++++++++ requirements/conda.txt | 2 +- requirements/pip.txt | 2 +- 5 files changed, 25 insertions(+), 8 deletions(-) create mode 100644 news/rm-srfit-rc-pin.rst diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml index fc33dd8..d9d7476 100644 --- a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml +++ b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml @@ -17,8 +17,5 @@ jobs: project: diffpy.cmipdf c_extension: false headless: false - run: | - set -Eeuo pipefail - python -m pip install --no-deps diffpy.srfit==3.4.0rc0 secrets: CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml index e40d41e..3ecbc4c 100644 --- a/.github/workflows/tests-on-pr.yml +++ b/.github/workflows/tests-on-pr.yml @@ -11,8 +11,5 @@ jobs: project: diffpy.cmipdf c_extension: false headless: false - run: | - set -Eeuo pipefail - python -m pip install --no-deps diffpy.srfit==3.4.0rc0 secrets: CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/news/rm-srfit-rc-pin.rst b/news/rm-srfit-rc-pin.rst new file mode 100644 index 0000000..4f3ace6 --- /dev/null +++ b/news/rm-srfit-rc-pin.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* Require ``diffpy.srfit`` 3.4.0 or later. Older versions lack the methods diffpy.cmipdf calls, so installing it next to ``diffpy.srfit`` 3.3.1 failed at run time. + +**Security:** + +* diff --git a/requirements/conda.txt b/requirements/conda.txt index 6b1daa8..a5f839f 100644 --- a/requirements/conda.txt +++ b/requirements/conda.txt @@ -1,4 +1,4 @@ numpy diffpy.srreal -diffpy.srfit +diffpy.srfit>=3.4.0 diffpy.structure diff --git a/requirements/pip.txt b/requirements/pip.txt index 6b1daa8..a5f839f 100644 --- a/requirements/pip.txt +++ b/requirements/pip.txt @@ -1,4 +1,4 @@ numpy diffpy.srreal -diffpy.srfit +diffpy.srfit>=3.4.0 diffpy.structure From 3de597a5407e5af055b470c0a6db7e0ac69b618f Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 26 Oct 2026 17:27:27 -0400 Subject: [PATCH 2/4] fix: build and accept diffpy.cmistructure parameter sets basepdfgenerator.py still built diffpy.srfit.structure parameter sets with struToParameterSet and read .stru and .useSymmetry, so a diffpy.cmistructure parameter set raised AttributeError: stru. Use structure_to_parameter_set, .structure and use_symmetry from diffpy.cmistructure, add it to pip.txt, and pip install it in CI until it is on conda-forge. Tests cover both generators, PDFContribution, and constrain_as_space_group taking a real PDFGenerator. Co-Authored-By: Claude Opus 5.5 --- .../matrix-and-codecov-on-merge-to-main.yml | 3 + .github/workflows/tests-on-pr.yml | 3 + news/use-cmistructure.rst | 23 +++++++ requirements/pip.txt | 1 + src/diffpy/cmipdf/basepdfgenerator.py | 10 +-- src/diffpy/cmipdf/debyepdfgenerator.py | 2 +- tests/test_generators.py | 68 ++++++++++++++++++- tests/test_pdfcontribution.py | 29 ++++++++ 8 files changed, 132 insertions(+), 7 deletions(-) create mode 100644 news/use-cmistructure.rst diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml index d9d7476..d3b6230 100644 --- a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml +++ b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml @@ -17,5 +17,8 @@ jobs: project: diffpy.cmipdf c_extension: false headless: false + run: | + set -Eeuo pipefail + python -m pip install --no-deps diffpy.cmistructure secrets: CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml index 3ecbc4c..62ee924 100644 --- a/.github/workflows/tests-on-pr.yml +++ b/.github/workflows/tests-on-pr.yml @@ -11,5 +11,8 @@ jobs: project: diffpy.cmipdf c_extension: false headless: false + run: | + set -Eeuo pipefail + python -m pip install --no-deps diffpy.cmistructure secrets: CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} diff --git a/news/use-cmistructure.rst b/news/use-cmistructure.rst new file mode 100644 index 0000000..6fc7f2e --- /dev/null +++ b/news/use-cmistructure.rst @@ -0,0 +1,23 @@ +**Added:** + +* ``diffpy.cmistructure`` as a dependency. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* Build ``diffpy.cmistructure`` parameter sets in ``set_structure`` and ``add_structure``, and accept them in ``set_structure_from_parset`` and ``add_structure_from_parset``. These used ``diffpy.srfit.structure`` and raised ``AttributeError: stru`` for a ``diffpy.cmistructure`` parameter set. + +**Security:** + +* diff --git a/requirements/pip.txt b/requirements/pip.txt index a5f839f..d65e8de 100644 --- a/requirements/pip.txt +++ b/requirements/pip.txt @@ -2,3 +2,4 @@ numpy diffpy.srreal diffpy.srfit>=3.4.0 diffpy.structure +diffpy.cmistructure diff --git a/src/diffpy/cmipdf/basepdfgenerator.py b/src/diffpy/cmipdf/basepdfgenerator.py index b94827a..be5a223 100644 --- a/src/diffpy/cmipdf/basepdfgenerator.py +++ b/src/diffpy/cmipdf/basepdfgenerator.py @@ -23,10 +23,10 @@ import numpy +from diffpy.cmistructure import structure_to_parameter_set from diffpy.srfit.exceptions import SrFitError from diffpy.srfit.fitbase import ProfileGenerator from diffpy.srfit.fitbase.parameter import ParameterAdapter -from diffpy.srfit.structure import struToParameterSet # FIXME - Parameter creation will have to be smarter once deeper calculator # configuration is enabled. @@ -257,7 +257,7 @@ def set_structure(self, structure, name="phase", periodic=True): This creates a DiffpyStructureParSet, ObjCrystCrystalParSet or ObjCrystMoleculeParSet that adapts structure to a ParameterSet interface. - See those classes (located in diffpy.srfit.structure) for how they are + See those classes (located in diffpy.cmistructure) for how they are used. The resulting ParameterSet will be managed by this generator. Parameters @@ -276,7 +276,7 @@ def set_structure(self, structure, name="phase", periodic=True): """ # Create the ParameterSet - parset = struToParameterSet(name, structure) + parset = structure_to_parameter_set(name, structure) # Set the phase self.set_structure_from_parset(parset, periodic) @@ -304,13 +304,13 @@ def set_structure_from_parset(self, parset, periodic=True): """ # Store the ParameterSet for easy access self._phase = parset - self.structure = self._phase.stru + self.structure = self._phase.structure # Put this ParameterSet in the ProfileGenerator. self.add_parameter_set(parset) # Set periodicity - self._phase.useSymmetry(periodic) + self._phase.use_symmetry(periodic) return def _prepare(self, r): diff --git a/src/diffpy/cmipdf/debyepdfgenerator.py b/src/diffpy/cmipdf/debyepdfgenerator.py index 1825b5d..f6eef39 100644 --- a/src/diffpy/cmipdf/debyepdfgenerator.py +++ b/src/diffpy/cmipdf/debyepdfgenerator.py @@ -93,7 +93,7 @@ def set_structure(self, structure, name="phase", periodic=False): This creates a DiffpyStructureParSet, ObjCrystCrystalParSet or ObjCrystMoleculeParSet that adapts structure to a ParameterSet interface. - See those classes (located in diffpy.srfit.structure) for how they are + See those classes (located in diffpy.cmistructure) for how they are used. The resulting ParameterSet will be managed by this generator. Parameters diff --git a/tests/test_generators.py b/tests/test_generators.py index 5cbff63..d7bacb2 100644 --- a/tests/test_generators.py +++ b/tests/test_generators.py @@ -3,7 +3,9 @@ import numpy as np import pytest -from diffpy.cmipdf import PDFGenerator +from diffpy.cmipdf import DebyePDFGenerator, PDFGenerator +from diffpy.cmistructure import constrain_as_space_group +from diffpy.cmistructure.diffpyparset import DiffpyStructureParSet from diffpy.srreal.pdfcalculator import PDFCalculator @@ -51,6 +53,70 @@ def test_set_qmin(): assert actual_qmins == expected_qmins +# set_structure adapts the structure with a diffpy.cmistructure parameter +# set, which the generator then manages as its phase. +@pytest.mark.parametrize( + "input_generator_class", + [ + # C1: A diffpy.structure Structure is set on a generator, + # 1. PDFGenerator, 2. DebyePDFGenerator. + # Expected: The phase is a diffpy.cmistructure DiffpyStructureParSet + # that adapts the structure. + PDFGenerator, + DebyePDFGenerator, + ], +) +def test_set_structure(ni_pdffit_structure, input_generator_class): + generator = input_generator_class() + generator.set_structure(ni_pdffit_structure) + actual_phase = (type(generator.phase), generator.phase.structure) + expected_phase = (DiffpyStructureParSet, ni_pdffit_structure) + assert actual_phase == expected_phase + + +# set_structure_from_parset manages the given diffpy.cmistructure parameter +# set as the phase, and periodic sets whether it uses symmetry. +@pytest.mark.parametrize( + "input_periodic, expected_using_symmetry", + [ + # C1: The parameter set is set as periodic. + # Expected: The generator manages that parameter set, its structure + # is the adapted structure, and the parameter set uses symmetry. + (True, True), + # C2: The parameter set is set as not periodic. + # Expected: The same, except that it does not use symmetry. + (False, False), + ], +) +def test_set_structure_from_parset( + ni_pdffit_structure, input_periodic, expected_using_symmetry +): + parameter_set = DiffpyStructureParSet("phase", ni_pdffit_structure) + generator = PDFGenerator() + generator.set_structure_from_parset(parameter_set, periodic=input_periodic) + actual_state = ( + generator.phase is parameter_set, + generator.structure is ni_pdffit_structure, + parameter_set.using_symmetry(), + ) + expected_state = (True, True, expected_using_symmetry) + assert actual_state == expected_state + + +def test_constrain_as_space_group_accepts_generator(ni_pdffit_structure): + # C1: A PDFGenerator holding face-centered cubic Ni is passed to + # diffpy.cmistructure's constrain_as_space_group with Fm-3m. + # Expected: Only the lattice length a of its phase is left free. + generator = PDFGenerator() + generator.set_structure(ni_pdffit_structure) + space_group_parameters = constrain_as_space_group(generator, "Fm-3m") + actual_free_lattice_names = [ + parameter.name for parameter in space_group_parameters.latpars + ] + expected_free_lattice_names = ["a"] + assert actual_free_lattice_names == expected_free_lattice_names + + def test_parameter_names(ni_pdffit_structure): # C1: A structure is set on the generator. # Expected: The generator holds one Parameter for each calculator diff --git a/tests/test_pdfcontribution.py b/tests/test_pdfcontribution.py index 466a0d1..0ed3631 100644 --- a/tests/test_pdfcontribution.py +++ b/tests/test_pdfcontribution.py @@ -8,6 +8,7 @@ import pytest from diffpy.cmipdf import PDFContribution +from diffpy.cmistructure.diffpyparset import DiffpyStructureParSet from diffpy.srfit.exceptions import SrFitError from diffpy.structure import Structure, load_structure @@ -126,3 +127,31 @@ def test_pickling(datafile): actual_residual = unpickled_contribution.residual() expected_residual = _make_ni_contribution(datafile, uiso=0.004).residual() assert np.allclose(actual_residual, expected_residual) + + +def test_add_structure(datafile): + # C1: A diffpy.structure Structure is added to the contribution. + # Expected: The new generator's phase is a diffpy.cmistructure + # DiffpyStructureParSet that adapts the structure. + contribution = PDFContribution("pdf") + ni = load_structure(str(datafile("ni.cif"))) + contribution.add_structure(ni, name="ni") + actual_phase = ( + type(contribution.ni.phase), + contribution.ni.phase.structure, + ) + expected_phase = (DiffpyStructureParSet, ni) + assert actual_phase == expected_phase + + +def test_add_structure_from_parset(datafile): + # C1: A diffpy.cmistructure DiffpyStructureParSet is added to the + # contribution. + # Expected: The new generator manages that parameter set as its phase. + contribution = PDFContribution("pdf") + ni = load_structure(str(datafile("ni.cif"))) + parameter_set = DiffpyStructureParSet("phase", ni) + contribution.add_structure_from_parset(parameter_set, name="ni") + actual_phase = contribution.ni.phase + expected_phase = parameter_set + assert actual_phase is expected_phase From 328cbc870ee011b0988e52ae3f8152f7ac15fe67 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 26 Oct 2026 17:38:07 -0400 Subject: [PATCH 3/4] docs: port the srfit PDF examples, describe the package, test DebyePDFGenerator Port srfit's 11 PDF examples and their data to docs/examples with the cmipdf and cmistructure imports. scipyOptimize came from srfit's gaussianrecipe example, which is not a PDF example, so it now lives in crystalpdf.py and the other examples import it from there. With srfit 3.4.0, each example gives the same Rw as srfit's original. Replace the README placeholder description, fix the README CLI name (diffpy-cmipdf), and remove the scikit-package template pages. Add tests for DebyePDFGenerator, which nothing tested: its parameters, that it treats structures as not periodic by default, and that it matches a DebyePDFCalculator. Co-Authored-By: Claude Opus 5.5 --- README.rst | 16 +- docs/examples/coreshellnp.py | 207 + docs/examples/crystalpdf.py | 181 + docs/examples/crystalpdfall.py | 183 + docs/examples/crystalpdfobjcryst.py | 136 + docs/examples/crystalpdftwodata.py | 170 + docs/examples/crystalpdftwophase.py | 185 + docs/examples/data/C60.gr | 1999 ++++ docs/examples/data/CdS.cif | 69 + docs/examples/data/CdS_ZnS_nano.gr | 7506 ++++++++++++ docs/examples/data/ZnS.cif | 65 + docs/examples/data/ni-q27r100-neutron.gr | 10052 +++++++++++++++++ docs/examples/data/ni-q27r60-xray.gr | 6133 ++++++++++ docs/examples/data/ni-q27r60nodg-xray.gr | 6133 ++++++++++ docs/examples/data/ni.cif | 236 + docs/examples/data/pb.cif | 240 + docs/examples/data/pb_100_qmin1.gr | 3500 ++++++ docs/examples/data/si-q27r60-xray.gr | 6133 ++++++++++ docs/examples/data/si.cif | 224 + docs/examples/data/si90ni10-q27r60-xray.gr | 6134 ++++++++++ docs/examples/nppdfcrystal.py | 129 + docs/examples/nppdfobjcryst.py | 241 + docs/examples/parallel_refinement.py | 165 + docs/examples/simplepdf.py | 101 + docs/examples/simplepdftwophase.py | 144 + docs/source/getting-started.rst | 79 - docs/source/img/scikit-package-logo-text.png | Bin 187608 -> 0 bytes docs/source/index.rst | 9 - docs/source/snippets/example-table.rst | 28 - news/pdf-tests-and-docs.rst | 23 + tests/test_generators.py | 63 +- 31 files changed, 50364 insertions(+), 120 deletions(-) create mode 100644 docs/examples/coreshellnp.py create mode 100644 docs/examples/crystalpdf.py create mode 100644 docs/examples/crystalpdfall.py create mode 100644 docs/examples/crystalpdfobjcryst.py create mode 100644 docs/examples/crystalpdftwodata.py create mode 100644 docs/examples/crystalpdftwophase.py create mode 100644 docs/examples/data/C60.gr create mode 100644 docs/examples/data/CdS.cif create mode 100644 docs/examples/data/CdS_ZnS_nano.gr create mode 100644 docs/examples/data/ZnS.cif create mode 100644 docs/examples/data/ni-q27r100-neutron.gr create mode 100644 docs/examples/data/ni-q27r60-xray.gr create mode 100644 docs/examples/data/ni-q27r60nodg-xray.gr create mode 100644 docs/examples/data/ni.cif create mode 100644 docs/examples/data/pb.cif create mode 100644 docs/examples/data/pb_100_qmin1.gr create mode 100644 docs/examples/data/si-q27r60-xray.gr create mode 100644 docs/examples/data/si.cif create mode 100644 docs/examples/data/si90ni10-q27r60-xray.gr create mode 100644 docs/examples/nppdfcrystal.py create mode 100644 docs/examples/nppdfobjcryst.py create mode 100644 docs/examples/parallel_refinement.py create mode 100644 docs/examples/simplepdf.py create mode 100644 docs/examples/simplepdftwophase.py delete mode 100644 docs/source/getting-started.rst delete mode 100644 docs/source/img/scikit-package-logo-text.png delete mode 100644 docs/source/snippets/example-table.rst create mode 100644 news/pdf-tests-and-docs.rst diff --git a/README.rst b/README.rst index 95051b3..b70f834 100644 --- a/README.rst +++ b/README.rst @@ -38,7 +38,17 @@ The code of the PDF pack of the diffpy.cmi package. -* LONGER DESCRIPTION HERE +``diffpy.cmipdf`` calculates and refines atomic pair distribution functions +(PDFs) with ``diffpy.srfit``. ``PDFGenerator`` and ``DebyePDFGenerator`` +calculate the PDF of a crystal or of an isolated scatterer, such as a +nanoparticle or molecule, with ``diffpy.srreal``. ``PDFContribution`` sets up a +PDF fit from a data file and one or more structures, ``PDFParser`` reads PDF +data and its metadata, and ``diffpy.cmipdf.characteristicfunctions`` provides +nanoparticle shape functions. Structures are adapted for refinement by +``diffpy.cmistructure``. + +This code was moved from ``diffpy.srfit.pdf``. Example refinements are in +`docs/examples `_. For more information about the diffpy.cmipdf library, please consult our `online documentation `_. @@ -82,7 +92,7 @@ and run the following :: This package also provides command-line utilities. To check the software has been installed correctly, type :: - diffpy.cmipdf --version + diffpy-cmipdf --version You can also type the following command to verify the installation. :: @@ -91,7 +101,7 @@ You can also type the following command to verify the installation. :: To view the basic usage and available commands, type :: - diffpy.cmipdf -h + diffpy-cmipdf -h Getting Started --------------- diff --git a/docs/examples/coreshellnp.py b/docs/examples/coreshellnp.py new file mode 100644 index 0000000..a74d40f --- /dev/null +++ b/docs/examples/coreshellnp.py @@ -0,0 +1,207 @@ +#!/usr/bin/env python +######################################################################## +# +# (c) 2011 The Trustees of Columbia University in the City of New York. +# (c) 2026 Contributors to diffpy.cmipdf. +# All rights reserved. +# +# File coded by: Chris Farrow, Peng Tian and members of the diffpy community. +# +# Originally developed in diffpy.srfit by the DANSE Diffraction group and +# Simon J. L. Billinge. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst and LICENSE_DANSE.rst for license information. +# +######################################################################## +"""Refine the structure of a core-shell nanoparticle. + +This applies the characteristic function formalism described in +nppdfcrystal.py to the case of a spherical core-shell nanoparticle. The +modeling approach we use is to refine the core and shell as two +different phases, each with an appropriate characteristic function. +""" + +from pathlib import Path + +from pyobjcryst.crystal import create_crystal_from_cif +from scipy.optimize import leastsq + +from diffpy.cmipdf import PDFGenerator, PDFParser +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) + +# Example Code + + +def makeRecipe(stru1, stru2, datname): + """Create a fitting recipe for crystalline PDF data.""" + # The Profile + profile = Profile() + + # Load data and add it to the profile + parser = PDFParser() + parser.parse_file(datname) + profile.load_parsed_data(parser) + profile.set_calculation_range(xmin=1.5, xmax=45, dx=0.1) + + # The ProfileGenerator + # In order to fit the core and shell phases simultaneously, we must use two + # PDFGenerators. + # + # The generator for the CdS core. We call it "G_CdS" and will use this name + # later when we set the fitting equation in the FitContribution. + generator_cds = PDFGenerator("G_CdS") + generator_cds.set_structure(stru1) + generator_cds.set_qmax(26) + generator_cds.qdamp.value = 0.0396 + # The generator for the ZnS shell. We call it "G_ZnS". + generator_zns = PDFGenerator("G_ZnS") + generator_zns.set_structure(stru2) + generator_zns.set_qmax(26) + generator_zns.qdamp.value = 0.0396 + + # The FitContribution + # Add both generators and the profile to the FitContribution. + contribution = FitContribution("cdszns") + contribution.add_profile_generator(generator_cds) + contribution.add_profile_generator(generator_zns) + contribution.set_profile(profile, xname="r") + + # Set up the characteristic functions. We use a spherical CF for the core + # and a spherical shell CF for the shell. Since this is set up as two + # phases, we implicitly assume that the core-shell correlations contribute + # very little to the PDF. + from diffpy.cmipdf.characteristicfunctions import ( + shell_particle, + spherical_particle, + ) + + contribution.register_function(spherical_particle, name="f_CdS") + contribution.register_function(shell_particle, name="f_ZnS") + + # Write the fitting equation. We want to sum the PDFs from each phase and + # multiply it by a scaling factor. + contribution.set_equation("scale * (f_CdS * G_CdS + f_ZnS * G_ZnS)") + + # Make the FitRecipe and add the FitContribution. + recipe = FitRecipe() + recipe.add_contribution(contribution) + + # Vary the inner radius and thickness of the shell. Constrain the core + # diameter to twice the shell radius. + recipe.add_variable(contribution.radius, 15) + recipe.add_variable(contribution.thickness, 11) + recipe.add_constraint(contribution.particle_diameter, "2 * radius") + + # Configure the fit variables + # Start by configuring the scale factor and resolution factors. + # We want the sum of the phase scale factors to be 1. + recipe.create_new_variable("scale_CdS", 0.7) + recipe.add_constraint(generator_cds.scale, "scale_CdS") + recipe.add_constraint(generator_zns.scale, "1 - scale_CdS") + # We also want the resolution factor to be the same on each. + + # Vary the global scale as well. + recipe.add_variable(contribution.scale, 0.3) + + # Now we can configure the structural parameters. We tag the different + # structural variables so we can easily turn them on and off in the + # subsequent refinement. + phase_cds = generator_cds.phase + for par in phase_cds.sgpars.latpars: + recipe.add_variable(par, name=par.name + "_cds", tag="lat") + for par in phase_cds.sgpars.adppars: + recipe.add_variable(par, 1, name=par.name + "_cds", tag="adp") + recipe.add_variable( + phase_cds.sgpars.xyzpars.z_1, name="z_1_cds", tag="xyz" + ) + # Since we know these have stacking disorder, constrain the B33 adps for + # each atom type. + recipe.add_constraint("B33_1_cds", "B33_0_cds") + recipe.add_variable(generator_cds.delta2, name="delta2_cds", value=5) + + phase_zns = generator_zns.phase + for par in phase_zns.sgpars.latpars: + recipe.add_variable(par, name=par.name + "_zns", tag="lat") + for par in phase_zns.sgpars.adppars: + recipe.add_variable(par, 1, name=par.name + "_zns", tag="adp") + recipe.add_variable( + phase_zns.sgpars.xyzpars.z_1, name="z_1_zns", tag="xyz" + ) + recipe.add_constraint("B33_1_zns", "B33_0_zns") + recipe.add_variable(generator_zns.delta2, name="delta2_zns", value=2.5) + + # Give the recipe away so it can be used! + return recipe + + +plot_styles = { + "xlabel": r"$r (\AA)$", + "ylabel": r"$G (\AA^{-2})$", +} + + +def main(): + """Set up and refine the recipe.""" + # Make the data and the recipe + cdsciffile = Path(__file__).parent / "data/CdS.cif" + znsciffile = Path(__file__).parent / "data/ZnS.cif" + data = Path(__file__).parent / "data/CdS_ZnS_nano.gr" + + # Make the recipe + stru1 = create_crystal_from_cif(str(cdsciffile)) + stru2 = create_crystal_from_cif(str(znsciffile)) + recipe = makeRecipe(stru1, stru2, data) + from diffpy.srfit.fitbase.fithook import PlotFitHook + + recipe.push_fit_hook(PlotFitHook()) + recipe.fithooks[0].verbose = 3 + + # Optimize - we do this in steps to help convergence + recipe.fix("all") + + # Start with the lattice parameters. In makeRecipe, these were tagged with + # "lat". Here is how we use that. + recipe.free("lat") + leastsq(recipe.residual, recipe.values, maxfev=50) + + # Now the scale and phase fraction. + recipe.free("scale", "scale_CdS") + leastsq(recipe.residual, recipe.values, maxfev=50) + + # The ADPs. + recipe.free("adp") + leastsq(recipe.residual, recipe.values, maxfev=100) + + # The delta2 parameters. + recipe.free("delta2_cds", "delta2_zns") + leastsq(recipe.residual, recipe.values, maxfev=50) + + # The shape parameters. + recipe.free("radius", "thickness") + leastsq(recipe.residual, recipe.values, maxfev=50) + + # The positional parameters. + recipe.free("xyz") + leastsq(recipe.residual, recipe.values) + + # Generate and print the FitResults + res = FitResults(recipe) + res.print_results() + + # Plot! + recipe.plot_recipe(**plot_styles) + return + + +if __name__ == "__main__": + main() + +# End of file diff --git a/docs/examples/crystalpdf.py b/docs/examples/crystalpdf.py new file mode 100644 index 0000000..1af4088 --- /dev/null +++ b/docs/examples/crystalpdf.py @@ -0,0 +1,181 @@ +#!/usr/bin/env python +######################################################################## +# +# (c) 2009 The Trustees of Columbia University in the City of New York. +# (c) 2026 Contributors to diffpy.cmipdf. +# All rights reserved. +# +# File coded by: Chris Farrow and members of the diffpy community. +# +# Originally developed in diffpy.srfit by the DANSE Diffraction group and +# Simon J. L. Billinge. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst and LICENSE_DANSE.rst for license information. +# +######################################################################## +"""Example of a PDF refinement using diffpy.structure and PDFGenerator. + +This is example of fitting the fcc nickel structure to measured PDF +data. The purpose of this example is to demonstrate and describe the +classes in configuration options involved with setting up a fit in this +way. The main benefit of using SrFit for PDF refinement is the +flexibility of modifying the PDF profile function for specific needs, +adding restraints to a fit and the ability to simultaneously refine a +structure to PDF data and data from other sources. This example +demonstrates only the basic configuration. +""" + +from pathlib import Path + +from diffpy.cmipdf import PDFGenerator, PDFParser +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) +from diffpy.structure import Structure + +###### +# Example Code + + +def makeRecipe(ciffile, datname): + """Create a fitting recipe for crystalline PDF data.""" + # The Profile + # This will be used to store the observed and calculated PDF profile. + profile = Profile() + + # Load data and add it to the Profile. Unlike in other examples, we use a + # class (PDFParser) to help us load the data. This class will read the + # data and relevant metadata from a two- to four-column data file generated + # with PDFGetX2 or PDFGetN. The metadata will be passed to the PDFGenerator + # when they are associated in the FitContribution, which saves some + # configuration steps. + parser = PDFParser() + parser.parse_file(datname) + profile.load_parsed_data(parser) + profile.set_calculation_range(xmax=20) + + # The ProfileGenerator + # The PDFGenerator is for configuring and calculating a PDF profile. Here, + # we want to refine a Structure object from diffpy.structure. We tell the + # PDFGenerator that with the 'set_structure' method. All other + # configuration options will be inferred from the metadata that is read by + # the PDFParser. + # In particular, this will set the scattering type (x-ray or neutron), the + # Qmax value, as well as initial values for the non-structural Parameters. + generator = PDFGenerator("G") + stru = Structure() + stru.read(str(ciffile)) + generator.set_structure(stru) + + # The FitContribution + # Here we associate the Profile and ProfileGenerator, as has been done + # before. + contribution = FitContribution("nickel") + contribution.add_profile_generator(generator) + contribution.set_profile(profile, xname="r") + + # Make the FitRecipe and add the FitContribution. + recipe = FitRecipe() + recipe.add_contribution(contribution) + + # Configure the fit variables + + # The PDFGenerator class holds the ParameterSet associated with the + # Structure passed above in a data member named "phase". (We could have + # given the ParameterSet a name other than "phase" when we added it to the + # PDFGenerator.) The ParameterSet in this case is a StructureParameterSet, + # the documentation for which is found in the + # diffpy.cmistructure.diffpyparset module. + phase = generator.phase + + # We start by constraining the phase to the known space group. We could do + # this by hand, but there is a method in diffpy.cmistructure named + # 'constrain_as_space_group' for this purpose. The constraints will by + # default be applied to the sites, the lattice and to the ADPs. See the + # method documentation for more details. The 'constrain_as_space_group' + # method may create new Parameters, which it returns in a + # SpaceGroupParameters object. + from diffpy.cmistructure import constrain_as_space_group + + sgpars = constrain_as_space_group(phase, "Fm-3m") + + # The SpaceGroupParameters object returned by 'constrain_as_space_group' + # holds the free Parameters allowed by the space group constraints. Once a + # structure is constrained, we need (should) only use the Parameters + # provided in the SpaceGroupParameters, as the relevant structure + # Parameters are constrained to these. + # + # We know that the space group does not allow for any free sites because + # each atom is on a special position. There is one free (cubic) lattice + # parameter and one free (isotropic) ADP. We can access these Parameters in + # the xyzpars, latpars, and adppars members of the SpaceGroupParameters + # object. + for par in sgpars.latpars: + recipe.add_variable(par) + for par in sgpars.adppars: + recipe.add_variable(par, 0.005) + + # We now select non-structural parameters to refine. + # This controls the scaling of the PDF. + recipe.add_variable(generator.scale, 1) + # This is a peak-damping resolution term. + recipe.add_variable(generator.qdamp, 0.01) + # This is a vibrational correlation term that sharpens peaks at low-r. + recipe.add_variable(generator.delta2, 5) + + # Give the recipe away so it can be used! + return recipe + + +plot_styles = { + "xlabel": r"$r (\AA)$", + "ylabel": r"$G (\AA^{-2})$", +} + + +def scipyOptimize(recipe): + """Optimize the recipe created above using scipy. + + The FitRecipe we created in makeRecipe has a 'residual' method that + we can be minimized using a scipy optimizer. The details are + described in the source. + """ + # We're going to use the least-squares (Levenberg-Marquardt) optimizer from + # scipy. We simply have to give it the function to minimize + # (recipe.residual) and the starting values of the Variables + # (recipe.get_values()). + from scipy.optimize import leastsq + + print("Fit using scipy's LM optimizer") + leastsq(recipe.residual, recipe.get_values()) + + return + + +if __name__ == "__main__": + + # Make the data and the recipe + ciffile = Path(__file__).parent / "data/ni.cif" + data = Path(__file__).parent / "data/ni-q27r100-neutron.gr" + + # Make the recipe + recipe = makeRecipe(ciffile, data) + recipe.fithooks[0].verbose = 3 + + # Optimize + scipyOptimize(recipe) + + # Generate and print the FitResults + res = FitResults(recipe) + res.print_results() + + # Plot! + recipe.plot_recipe(**plot_styles) + +# End of file diff --git a/docs/examples/crystalpdfall.py b/docs/examples/crystalpdfall.py new file mode 100644 index 0000000..ac86901 --- /dev/null +++ b/docs/examples/crystalpdfall.py @@ -0,0 +1,183 @@ +#!/usr/bin/env python +######################################################################## +# +# (c) 2009 The Trustees of Columbia University in the City of New York. +# (c) 2026 Contributors to diffpy.cmipdf. +# All rights reserved. +# +# File coded by: Chris Farrow and members of the diffpy community. +# +# Originally developed in diffpy.srfit by the DANSE Diffraction group and +# Simon J. L. Billinge. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst and LICENSE_DANSE.rst for license information. +# +######################################################################## +"""Example of a PDF refinement of two-phase structure. + +This example uses PDFGenerator to refine a the two phase nickel-silicon +structure to all the available data. +""" + +from pathlib import Path + +from crystalpdf import scipyOptimize +from pyobjcryst.crystal import create_crystal_from_cif + +from diffpy.cmipdf import PDFGenerator, PDFParser +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) + +###### +# Example Code + + +def makeProfile(datafile): + """Make an place data within a Profile.""" + profile = Profile() + parser = PDFParser() + parser.parse_file(datafile) + profile.load_parsed_data(parser) + profile.set_calculation_range(xmax=20) + return profile + + +def makeContribution(name, generator, profile): + """Make a FitContribution and add a generator and profile.""" + contribution = FitContribution(name) + contribution.add_profile_generator(generator) + contribution.set_profile(profile, xname="r") + return contribution + + +def makeRecipe( + ciffile_ni, ciffile_si, xdata_ni, ndata_ni, xdata_si, xdata_sini +): + """Create a fitting recipe for crystalline PDF data.""" + # The Profiles + # We need a profile for each data set. + xprofile_ni = makeProfile(xdata_ni) + xprofile_si = makeProfile(xdata_si) + nprofile_ni = makeProfile(ndata_ni) + xprofile_sini = makeProfile(xdata_sini) + + # The ProfileGenerators + # We create one for each phase and share the phases. + xgenerator_ni = PDFGenerator("xG_ni") + stru = create_crystal_from_cif(str(ciffile_ni)) + xgenerator_ni.set_structure(stru) + phase_ni = xgenerator_ni.phase + + xgenerator_si = PDFGenerator("xG_si") + stru = create_crystal_from_cif(str(ciffile_si)) + xgenerator_si.set_structure(stru) + phase_si = xgenerator_si.phase + + ngenerator_ni = PDFGenerator("nG_ni") + ngenerator_ni.set_structure_from_parset(phase_ni) + + xgenerator_sini_ni = PDFGenerator("xG_sini_ni") + xgenerator_sini_ni.set_structure_from_parset(phase_ni) + + xgenerator_sini_si = PDFGenerator("xG_sini_si") + xgenerator_sini_si.set_structure_from_parset(phase_si) + + # The FitContributions + # We one of these for each data set. + xcontribution_ni = makeContribution("xnickel", xgenerator_ni, xprofile_ni) + xcontribution_si = makeContribution("xsilicon", xgenerator_si, xprofile_si) + ncontribution_ni = makeContribution("nnickel", ngenerator_ni, nprofile_ni) + xcontribution_sini = makeContribution( + "xsini", xgenerator_sini_ni, xprofile_sini + ) + xcontribution_sini.add_profile_generator(xgenerator_sini_si) + xcontribution_sini.set_equation("scale * (xG_sini_ni + xG_sini_si)") + + # As explained in another example, we want to minimize using Rw^2. + xcontribution_ni.set_residual_equation("resv") + xcontribution_si.set_residual_equation("resv") + ncontribution_ni.set_residual_equation("resv") + xcontribution_sini.set_residual_equation("resv") + + # Make the FitRecipe and add the FitContributions. + recipe = FitRecipe() + recipe.add_contribution(xcontribution_ni) + recipe.add_contribution(xcontribution_si) + recipe.add_contribution(ncontribution_ni) + recipe.add_contribution(xcontribution_sini) + + # Now we vary and constrain Parameters as before. + for par in phase_ni.sgpars: + recipe.add_variable(par, name=par.name + "_ni") + delta2_ni = recipe.create_new_variable("delta2_ni", 2.5) + recipe.add_constraint(xgenerator_ni.delta2, delta2_ni) + recipe.add_constraint(ngenerator_ni.delta2, delta2_ni) + recipe.add_constraint(xgenerator_sini_ni.delta2, delta2_ni) + + for par in phase_si.sgpars: + recipe.add_variable(par, name=par.name + "_si") + delta2_si = recipe.create_new_variable("delta2_si", 2.5) + recipe.add_constraint(xgenerator_si.delta2, delta2_si) + recipe.add_constraint(xgenerator_sini_si.delta2, delta2_si) + + # Now the experimental parameters + recipe.add_variable(xgenerator_ni.scale, name="xscale_ni") + recipe.add_variable(xgenerator_si.scale, name="xscale_si") + recipe.add_variable(ngenerator_ni.scale, name="nscale_ni") + recipe.add_variable(xcontribution_sini.scale, 1.0, "xscale_sini") + recipe.create_new_variable("pscale_sini_ni", 0.8) + recipe.add_constraint(xgenerator_sini_ni.scale, "pscale_sini_ni") + recipe.add_constraint(xgenerator_sini_si.scale, "1 - pscale_sini_ni") + + # The qdamp parameters are too correlated to vary so we fix them based on + # previous measurements. + xgenerator_ni.qdamp.value = 0.055 + xgenerator_si.qdamp.value = 0.051 + ngenerator_ni.qdamp.value = 0.030 + xgenerator_sini_ni.qdamp.value = 0.052 + xgenerator_sini_si.qdamp.value = 0.052 + + # Give the recipe away so it can be used! + return recipe + + +plot_styles = { + "xlabel": r"$r (\AA)$", + "ylabel": r"$G (\AA^{-2})$", +} + +if __name__ == "__main__": + + # Make the data and the recipe + ciffile_ni = Path(__file__).parent / "data/ni.cif" + ciffile_si = Path(__file__).parent / "data/si.cif" + xdata_ni = Path(__file__).parent / "data/ni-q27r60-xray.gr" + ndata_ni = Path(__file__).parent / "data/ni-q27r100-neutron.gr" + xdata_si = Path(__file__).parent / "data/si-q27r60-xray.gr" + xdata_sini = Path(__file__).parent / "data/si90ni10-q27r60-xray.gr" + + # Make the recipe + recipe = makeRecipe( + ciffile_ni, ciffile_si, xdata_ni, ndata_ni, xdata_si, xdata_sini + ) + + # Optimize + scipyOptimize(recipe) + + # Generate and print the FitResults + res = FitResults(recipe) + res.print_results() + + # Plot! The recipe has four contributions ("xnickel", "xsilicon", + # "nnickel", "xsini"), so plot_recipe produces one figure per + # contribution. + recipe.plot_recipe(**plot_styles) + +# End of file diff --git a/docs/examples/crystalpdfobjcryst.py b/docs/examples/crystalpdfobjcryst.py new file mode 100644 index 0000000..e03e2a5 --- /dev/null +++ b/docs/examples/crystalpdfobjcryst.py @@ -0,0 +1,136 @@ +#!/usr/bin/env python +######################################################################## +# +# (c) 2009 The Trustees of Columbia University in the City of New York. +# (c) 2026 Contributors to diffpy.cmipdf. +# All rights reserved. +# +# File coded by: Chris Farrow and members of the diffpy community. +# +# Originally developed in diffpy.srfit by the DANSE Diffraction group and +# Simon J. L. Billinge. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst and LICENSE_DANSE.rst for license information. +# +######################################################################## +"""Example of a PDF refinement using pyobjcryst and PDFGenerator. + +This example is similar to crystalpdf.py, except that here we refine a +pyobjcryst crystal object. In this example we use internal constraints +provided by the ObjCrystCrystalParSet structure adapter. +""" + +from pathlib import Path + +from crystalpdf import scipyOptimize +from pyobjcryst.crystal import create_crystal_from_cif + +from diffpy.cmipdf import PDFGenerator, PDFParser +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) + +###### +# Example Code + + +def makeRecipe(ciffile, datname): + """Create a fitting recipe for crystalline PDF data.""" + # The Profile + # This will be used to store the observed and calculated PDF profile. + profile = Profile() + + # Load data and add it to the Profile. As before we use a PDFParser. + # The metadata is still passed to the PDFGenerator later on. + # The interaction between the PDFGenerator and the metadata does not + # depend on type of structure being refined. + parser = PDFParser() + parser.parse_file(datname) + profile.load_parsed_data(parser) + profile.set_calculation_range(xmax=20) + + # The ProfileGenerator + # This time we use the CreateCrystalFromCIF method of pyobjcryst.crystal to + # create a Crystal object. That object is passed to the PDFGenerator as in + # the previous example. + generator = PDFGenerator("G") + stru = create_crystal_from_cif(str(ciffile)) + generator.set_structure(stru) + generator.set_qmax(40.0) + + # The FitContribution + contribution = FitContribution("nickel") + contribution.add_profile_generator(generator) + contribution.set_profile(profile, xname="r") + + # Make the FitRecipe and add the FitContribution. + recipe = FitRecipe() + recipe.add_contribution(contribution) + + # Configure the fit variables + + # As before, we get a handle to the structure parameter set. In this case, + # it is a ObjCrystCrystalParSet instance that was created when we called + # 'set_structure' above. The ObjCrystCrystalParSet has different Parameters + # and options than the DiffpyStructureParSet used in the last example. See + # its documentation in diffpy.cmistructure.objcrystparset. + phase = generator.phase + + # Here is where we created space group constraints in the previous example. + # The difference in this example is that the ObjCrystCrystalParSet is aware + # of space groups, and the DiffpyStructureParSet is not. Constraints are + # created internally when "sgpars" attribute is called for. These + # constraints get enforced within the ObjCrystCrystalParSet. Free + # Parameters are stored within the 'sgpars' member of the + # ObjCrystCrystalParSet, which is the same as the object returned from + # 'constrain_as_space_group'. + # + # As before, we have one free lattice parameter ('a'). We can simplify + # things by iterating through all the sgpars. + for par in phase.sgpars: + recipe.add_variable(par) + + # We now select non-structural parameters to refine. + # This controls the scaling of the PDF. + recipe.add_variable(generator.scale, 1) + # This is a peak-damping resolution term. + recipe.add_variable(generator.qdamp, 0.01) + # This is a vibrational correlation term that sharpens peaks at low-r. + recipe.add_variable(generator.delta2, 5) + + # Give the recipe away so it can be used! + return recipe + + +plot_styles = { + "xlabel": r"$r (\AA)$", + "ylabel": r"$G (\AA^{-2})$", +} + + +if __name__ == "__main__": + + # Make the data and the recipe + ciffile = Path(__file__).parent / "data/si.cif" + data = Path(__file__).parent / "data/si-q27r60-xray.gr" + + # Make the recipe + recipe = makeRecipe(ciffile, data) + + # Optimize + scipyOptimize(recipe) + + # Generate and print the FitResults + res = FitResults(recipe) + res.print_results() + + # Plot! + recipe.plot_recipe(**plot_styles) + +# End of file diff --git a/docs/examples/crystalpdftwodata.py b/docs/examples/crystalpdftwodata.py new file mode 100644 index 0000000..7332651 --- /dev/null +++ b/docs/examples/crystalpdftwodata.py @@ -0,0 +1,170 @@ +#!/usr/bin/env python +######################################################################## +# +# (c) 2009 The Trustees of Columbia University in the City of New York. +# (c) 2026 Contributors to diffpy.cmipdf. +# All rights reserved. +# +# File coded by: Chris Farrow and members of the diffpy community. +# +# Originally developed in diffpy.srfit by the DANSE Diffraction group and +# Simon J. L. Billinge. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst and LICENSE_DANSE.rst for license information. +# +######################################################################## +"""Example of a PDF refinement of two-phase structure. + +This example uses PDFGenerator to refine a single structure two +profiles. This will require setting up two FitContribution, each with +its own PDFGenerator. However, the PDFGenerators will refer to the same +underlying ObjCrystCrystalParSet. +""" + +from pathlib import Path + +from crystalpdf import scipyOptimize +from pyobjcryst.crystal import create_crystal_from_cif + +from diffpy.cmipdf import PDFGenerator, PDFParser +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) + +###### +# Example Code + + +def makeRecipe(ciffile, xdatname, ndatname): + """Create a fitting recipe for crystalline PDF data.""" + # The Profiles + # We need a profile for each data set. This means that we will need two + # FitContributions as well. + xprofile = Profile() + nprofile = Profile() + + # Load data and add it to the proper Profile. + parser = PDFParser() + parser.parse_file(xdatname) + xprofile.load_parsed_data(parser) + xprofile.set_calculation_range(xmax=20) + + parser = PDFParser() + parser.parse_file(ndatname) + nprofile.load_parsed_data(parser) + nprofile.set_calculation_range(xmax=20) + + # The ProfileGenerators + # We need one of these for the x-ray data. + xgenerator = PDFGenerator("G") + stru = create_crystal_from_cif(str(ciffile)) + xgenerator.set_structure(stru) + + # And we need one for the neutron data. We want to refine the same + # structure object in each PDFGenerator. This would suggest that we add the + # same Crystal to each. However, if we do that then we will have two + # Parameters for each Crystal data member (two Parameters for the "a" + # lattice parameter, etc.), held in different ObjCrystCrystalParSets, each + # managed by its own PDFGenerator. Thus, changes made to the Crystal + # through one PDFGenerator will not be known to the other PDFGenerator + # since their ObjCrystCrystalParSets don't know about each other. The + # solution is to share ObjCrystCrystalParSets rather than Crystals. This + # way there is only one Parameter for each Crystal data member. (An + # alternative to this is to constrain each structure Parameter to be varied + # to the same variable. The present approach is easier and less error + # prone.) + # + # Tell the neutron PDFGenerator to use the phase from the x-ray + # PDFGenerator. + ngenerator = PDFGenerator("G") + ngenerator.set_structure_from_parset(xgenerator.phase) + + # The FitContributions + # We associate the x-ray PDFGenerator and Profile in one FitContribution... + xcontribution = FitContribution("xnickel") + xcontribution.add_profile_generator(xgenerator) + xcontribution.set_profile(xprofile, xname="r") + # and the neutron objects in another. + ncontribution = FitContribution("nnickel") + ncontribution.add_profile_generator(ngenerator) + ncontribution.set_profile(nprofile, xname="r") + + # This example is different than the previous ones in that we are composing + # a residual function from other residuals (one for the x-ray contribution + # and one for the neutron contribution). The relative magnitude of these + # residuals effectively determines the influence of each contribution over + # the fit. This is a problem in this case because the x-ray data has + # uncertainty values associated with it (on the order of 1e-4), and the + # chi^2 residual is proportional to 1 / uncertainty**2. The neutron has no + # uncertainty, so it's chi^2 is proportional to 1. Thus, my optimizing + # chi^2 we would give the neutron data practically no weight in the fit. To + # get around this, we will optimize a different metric. + # + # The contribution's residual can be either chi^2, Rw^2, or custom crafted. + # In this case, we should minimize Rw^2 of each contribution so that each + # one can contribute roughly equally to the fit. + xcontribution.set_residual_equation("resv") + ncontribution.set_residual_equation("resv") + + # Make the FitRecipe and add the FitContributions. + recipe = FitRecipe() + recipe.add_contribution(xcontribution) + recipe.add_contribution(ncontribution) + + # Now we vary and constrain Parameters as before. + recipe.add_variable(xgenerator.scale, 1, "xscale") + recipe.add_variable(ngenerator.scale, 1, "nscale") + recipe.add_variable(xgenerator.qdamp, 0.01, "xqdamp") + recipe.add_variable(ngenerator.qdamp, 0.01, "nqdamp") + # delta2 is a non-structual material property. Thus, we constrain together + # delta2 Parameter from each PDFGenerator. + delta2 = recipe.create_new_variable("delta2", 2) + recipe.add_constraint(xgenerator.delta2, delta2) + recipe.add_constraint(ngenerator.delta2, delta2) + + # We only need to constrain phase properties once since there is a single + # ObjCrystCrystalParSet for the Crystal. + phase = xgenerator.phase + for par in phase.sgpars: + recipe.add_variable(par) + recipe.B11_0 = 0.1 + + # Give the recipe away so it can be used! + return recipe + + +plot_styles = { + "xlabel": r"$r (\AA)$", + "ylabel": r"$G (\AA^{-2})$", +} + + +if __name__ == "__main__": + + # Make the data and the recipe + ciffile = Path(__file__).parent / "data/ni.cif" + xdata = Path(__file__).parent / "data/ni-q27r60nodg-xray.gr" + ndata = Path(__file__).parent / "data/ni-q27r100-neutron.gr" + + # Make the recipe + recipe = makeRecipe(ciffile, xdata, ndata) + + # Optimize + scipyOptimize(recipe) + + # Generate and print the FitResults + res = FitResults(recipe) + res.print_results() + + # Plot! The recipe has two contributions ("xnickel" for x-ray, + # "nnickel" for neutron), so plot_recipe produces one figure per + # contribution. + recipe.plot_recipe(**plot_styles) + +# End of file diff --git a/docs/examples/crystalpdftwophase.py b/docs/examples/crystalpdftwophase.py new file mode 100644 index 0000000..5cef0c7 --- /dev/null +++ b/docs/examples/crystalpdftwophase.py @@ -0,0 +1,185 @@ +#!/usr/bin/env python +######################################################################## +# +# (c) 2009 The Trustees of Columbia University in the City of New York. +# (c) 2026 Contributors to diffpy.cmipdf. +# All rights reserved. +# +# File coded by: Chris Farrow and members of the diffpy community. +# +# Originally developed in diffpy.srfit by the DANSE Diffraction group and +# Simon J. L. Billinge. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst and LICENSE_DANSE.rst for license information. +# +######################################################################## +"""Example of a PDF refinement of two-phase structure. + +Like the ones before, this example uses PDFGenerator to refine a +structure to PDF data. However, for a multi-phase structure one must use +multiple PDFGenerators. This example refines a physical mixture of +nickel and silicon to find the structures and phase fractions. +""" + +from pathlib import Path + +from crystalpdf import scipyOptimize +from pyobjcryst.crystal import create_crystal_from_cif + +from diffpy.cmipdf import PDFGenerator, PDFParser +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) + +###### +# Example Code + + +def makeRecipe(niciffile, siciffile, datname): + """Create a fitting recipe for crystalline PDF data.""" + # The Profile + profile = Profile() + + # Load data and add it to the profile + parser = PDFParser() + parser.parse_file(datname) + profile.load_parsed_data(parser) + profile.set_calculation_range(xmax=20) + + # The ProfileGenerator + # In order to fit two phases simultaneously, we must use two PDFGenerators. + # PDFGenerator is designed to take care of as little information as it + # must. (Don't do too much, and do it well.) A PDFGenerator can generate + # the signal from only a single phase at a time. So, we will create one + # PDFGenerator for each phase and compose them within the same + # FitContribution. Note that both generators will be associated with the + # same Profile within the FitContribution, so they will both be + # automatically configured according to the metadata. + # + # The generator for the nickel phase. We call it "G_ni" and will use this + # name later when we set the fitting equation in the FitContribution. + generator_ni = PDFGenerator("G_ni") + stru = create_crystal_from_cif(str(niciffile)) + generator_ni.set_structure(stru) + # The generator for the silicon phase. We call it "G_si". + generator_si = PDFGenerator("G_si") + stru = create_crystal_from_cif(str(siciffile)) + generator_si.set_structure(stru) + + # The FitContribution + # Add both generators to the FitContribution. Add the Profile. This will + # send the metadata to the generators. + contribution = FitContribution("nisi") + contribution.add_profile_generator(generator_ni) + contribution.add_profile_generator(generator_si) + contribution.set_profile(profile, xname="r") + + # Write the fitting equation. We want to sum the PDFs from each phase and + # multiply it by a scaling factor. We also want a certain phase scaling + # relationship between the PDFs which we will enforce with constraints in + # the FitRecipe. + contribution.set_equation("scale * (G_ni + G_si)") + + # Make the FitRecipe and add the FitContribution. + recipe = FitRecipe() + recipe.add_contribution(contribution) + + # Configure the fit variables + # Start by configuring the scale factor and resolution factors. + # We want the sum of the phase scale factors to be 1. + recipe.create_new_variable("scale_ni", 0.1) + recipe.add_constraint(generator_ni.scale, "scale_ni") + recipe.add_constraint(generator_si.scale, "1 - scale_ni") + # We also want the resolution factor to be the same on each. + recipe.create_new_variable("qdamp", 0.03) + recipe.add_constraint(generator_ni.qdamp, "qdamp") + recipe.add_constraint(generator_si.qdamp, "qdamp") + + # Vary the global scale as well. + recipe.add_variable(contribution.scale, 1) + + # Now we can configure the structural parameters. Since we're using + # ObjCrystCrystalParSets, the space group constraints are automatically + # applied to each phase. We must selectively vary the free parameters. + # + # First the nickel parameters + phase_ni = generator_ni.phase + for par in phase_ni.sgpars: + recipe.add_variable(par, name=par.name + "_ni") + recipe.add_variable(generator_ni.delta2, name="delta2_ni") + # Next the silicon parameters + phase_si = generator_si.phase + for par in phase_si.sgpars: + recipe.add_variable(par, name=par.name + "_si") + recipe.add_variable(generator_si.delta2, name="delta2_si") + + # We have prior information from the earlier examples so we'll use it here + # in the form of restraints. + # + # The nickel lattice parameter was measured to be 3.527. The uncertainty + # values are invalid for that measurement, since the data from which it is + # derived has no uncertainty. Thus, we will tell the recipe to scale the + # residual, which means that it will be weighted as much as the average + # data point during the fit. + recipe.add_soft_bounds( + "a_ni", lower_bound=3.527, upper_bound=3.527, scaled=True + ) + # Now we do the same with the delta2 and Biso parameters (remember that + # Biso = 8*pi**2*Uiso) + recipe.add_soft_bounds( + "delta2_ni", lower_bound=2.22, upper_bound=2.22, scaled=True + ) + recipe.add_soft_bounds( + "Biso_0_ni", lower_bound=0.454, upper_bound=0.454, scaled=True + ) + # + # We can do the same with the silicon values. We haven't done a thorough + # job of measuring the uncertainties in the results, so we'll scale these + # as well. + recipe.add_soft_bounds( + "a_si", lower_bound=5.430, upper_bound=5.430, scaled=True + ) + recipe.add_soft_bounds( + "delta2_si", lower_bound=3.54, upper_bound=3.54, scaled=True + ) + recipe.add_soft_bounds( + "Biso_0_si", lower_bound=0.645, upper_bound=0.645, scaled=True + ) + + # Give the recipe away so it can be used! + return recipe + + +plot_styles = { + "xlabel": r"$r (\AA)$", + "ylabel": r"$G (\AA^{-2})$", +} + + +if __name__ == "__main__": + + # Make the data and the recipe + niciffile = Path(__file__).parent / "data/ni.cif" + siciffile = Path(__file__).parent / "data/si.cif" + data = Path(__file__).parent / "data/si90ni10-q27r60-xray.gr" + + # Make the recipe + recipe = makeRecipe(niciffile, siciffile, data) + + # Optimize + scipyOptimize(recipe) + + # Generate and print the FitResults + res = FitResults(recipe) + res.print_results() + + # Plot! + recipe.plot_recipe(**plot_styles) + +# End of file diff --git a/docs/examples/data/C60.gr b/docs/examples/data/C60.gr new file mode 100644 index 0000000..d015b9d --- /dev/null +++ b/docs/examples/data/C60.gr @@ -0,0 +1,1999 @@ + 1.000000e-002 1.894260e+004 8.536912e+000 + 2.000000e-002 3.772272e+004 1.675464e+001 + 3.000000e-002 5.617755e+004 2.434705e+001 + 4.000000e-002 7.414385e+004 3.103361e+001 + 5.000000e-002 9.145791e+004 3.657098e+001 + 6.000000e-002 1.079561e+005 4.076327e+001 + 7.000000e-002 1.234755e+005 4.347065e+001 + 8.000000e-002 1.378555e+005 4.461615e+001 + 9.000000e-002 1.509396e+005 4.419097e+001 + 1.000000e-001 1.625776e+005 4.225878e+001 + 1.100000e-001 1.726287e+005 3.896113e+001 + 1.200000e-001 1.809643e+005 3.452824e+001 + 1.300000e-001 1.874722e+005 2.930697e+001 + 1.400000e-001 1.920600e+005 2.383587e+001 + 1.500000e-001 1.946585e+005 1.902762e+001 + 1.600000e-001 1.952258e+005 1.638514e+001 + 1.700000e-001 1.937504e+005 1.723828e+001 + 1.800000e-001 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'Cadmium sulfide - $-alpha' +_chemical_name_mineral 'Greenockite' +_chemical_compound_source 'synthetic' +_chemical_formula_structural 'Cd S' +_chemical_formula_sum 'Cd S' +_publ_section_title +; +Ueber die Kristallstruktur des $-alpha- und $-beta Cd S, sowie des +Wurtzits. +; +loop_ +_publ_author_name + 'Ulrich, F' + 'Zachariasen, W' +_journal_name_full +; +Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, +Kristallchemie (-144,1977) +; +_journal_coden_ASTM ZEKGAX +_journal_volume 62 +_journal_year 1925 +_journal_page_first 260 +_journal_page_last 273 +_cell_length_a 4.15 +_cell_length_b 4.15 +_cell_length_c 6.737 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 2 +_exptl_crystal_density_meas 4.82 +_symmetry_space_group_name_H-M 'P 63 m c' +_symmetry_Int_Tables_number 186 +_symmetry_cell_setting hexagonal +loop_ +_symmetry_equiv_pos_as_xyz + 'x,y,z' + '-y,x-y,z' + 'y-x,-x,z' + '-y,-x,z' + 'y-x,y,z' + 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Feb 2016) $ +#$Revision: 176465 $ +#$URL: svn://www.crystallography.net/cod/cif/9/00/88/9008878.cif $ +#------------------------------------------------------------------------------ +# +# This file is available in the Crystallography Open Database (COD), +# http://www.crystallography.net/. The original data for this entry +# were provided the American Mineralogist Crystal Structure Database, +# http://rruff.geo.arizona.edu/AMS/amcsd.php +# +# The file may be used within the scientific community so long as +# proper attribution is given to the journal article from which the +# data were obtained. +# +data_9008878 +loop_ +_publ_author_name +'Wyckoff, R. W. G.' +_publ_section_title +; + Second edition. Interscience Publishers, New York, New York + Note: wurtzite structure +; +_journal_name_full 'Crystal Structures' +_journal_page_first 85 +_journal_page_last 237 +_journal_volume 1 +_journal_year 1963 +_chemical_formula_sum 'S Zn' +_chemical_name_mineral Wurtzite-2H +_space_group_IT_number 186 +_symmetry_space_group_name_Hall 'P 6c -2c' +_symmetry_space_group_name_H-M 'P 63 m c' +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_length_a 3.811 +_cell_length_b 3.811 +_cell_length_c 6.234 +_cell_volume 78.411 +_exptl_crystal_density_diffrn 4.128 +_cod_original_formula_sum 'Zn S' +_cod_database_code 9008878 +loop_ +_symmetry_equiv_pos_as_xyz +x,y,z +-x,-x+y,1/2+z +x-y,x,1/2+z +-y,-x,z +-y,x-y,z +x-y,-y,1/2+z +-x,-y,1/2+z +x,x-y,z +-x+y,-x,z +y,x,1/2+z +y,-x+y,1/2+z +-x+y,y,z +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Zn 0.33333 0.66667 0.00000 +S 0.33333 0.66667 0.38500 diff --git a/docs/examples/data/ni-q27r100-neutron.gr b/docs/examples/data/ni-q27r100-neutron.gr new file mode 100644 index 0000000..1b18d9a --- /dev/null +++ b/docs/examples/data/ni-q27r100-neutron.gr @@ -0,0 +1,10052 @@ +# History written: Tue May 6 11:04:33 2008 +# produced by bozin +# ##### Run Information runCorrection=T +# prep=gsas machine=npdf +# run=npdf_03315 background=npdf_03001 +# smooth=2 smoothParam=32 32 0 backKillThresh=-1.0 +# in beam: radius=0.45325 height=4.5 +# temp=300 runTitle=Run 3315: Ni commercial, RT_stick +# +# ##### Vanadium runCorrection=T +# run=npdf_03000 background=npdf_03001 +# smooth=2 smoothParam=32 32 0 vanKillThresh=-1.0 vBackKillThresh=-1.0 +# in beam: radius=0.47625 height=4.5 +# +# ##### Container runCorrection=T +# run=npdf_03002 background=npdf_03001 +# smooth=2 smoothParam=32 32 0 cBackKillThresh=-1.0 +# wallThick=0.023 atomDensity=0.072110 +# atomic information: scattCS=5.100 absorpCS=5.080 +# +# ##### Sample Material numElements=1 NormLaue=0.00000 +# Element relAtomNum atomMass atomCoherCS atomIncoherCS atomAbsorpCS +# Ni 1.0000 58.693 13.3000 5.2000 4.49000 +# density=7.0 effDensity=2.8777 +# +# ##### Banks=4 deltaQ=0.01 matchRef=0 matchScal=T matchOffset=T +# bank angle blendQmin blendQmax (0.0 means no info) +# 1 46.6 0.87 21.63 +# 2 90.0 1.51 37.66 +# 3 119.0 1.84 45.96 +# 4 148.0 2.05 51.25 +# +# ##### Program Specific Information +# ## Ft calcError=1 (1 for true, 0 for false) +# numRpoints=10000 maxR=100.0 numDensity=0.0 intMaxR=1.5 +# ## Damp Qmin=0.87 Qmax=27.0 startDampQ=27.0 QAveMin=0.6 +# dampFuncType=0 modEqn=1.0000*S(Q) +0.0000 +0.0000*Q dampExtraToZero=0 +# ## Blend numBanks=4 banks=1,2,3,4 +# soqCorrFile= +# ## Soqd minProcOut=0 +# samPlazcek=1 vanPlazcek=1 smoothData=0 modifyData=1 +# ## Corps minProcOut=0 numBanksMiss=0 +# +# ##### prepgsas prepOutput=1 numBanksMiss=0 fileExt=gsa +# instParamFile=npdf_TL-displex_2018.iparm +# numBanksAdd=0 +# numBanksMult=0 +##### start data +#O0 rg_int sig_rg_int low_int sig_low_int rmax rhofit +#S 1 - PDF from PDFgetN 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b/docs/examples/data/ni-q27r60-xray.gr @@ -0,0 +1,6133 @@ +History written: Mon Apr 21 20:48:28 2008 +Produced by +####### Get_XPDF ####### + +##### General_Setting +title=X-ray PDF +workingdirectory=e:\Ahmad\MUCAT0804\standards\pdfgetx2 +sourcedir=C:\Program Files\PDFgetX2\ +logfile=.pdfgetx2.log +quiet=0 debug=0 autosave_isa=1 savefilenamebase=ni300mesh_300k_nor_1-5 +iqfilesurfix=.iq sqfilesurfix=.sq fqfilesurfix=.fq grfilesurfix=.gr + +##### DataFileFormat +datatype=1 (0:SPEC, 1:CHI, 2:nxm column, 3:unknown) +num_skiplines=3 comment_id=# delimiter= +### SPEC Format scan_id=#S scan_delimiter= +columnname_id=#L columnname_delimiter= +data_id= data_delimiter= +### CHI Format +### nxm column Format +### End of file format + +##### Data&Background +samfile=ni300mesh_300k_nor_1-5.chi num_sams=1 +sambkgfile=kapton_bgrd_300k_nor_2-3.chi num_sambkgs=1 +confile= num_cons=1 +conbkgfile= num_conbkgs=1 +det# used xcol detcol deterrcol xmin xmax add_det mul_det add_bkg mul_bkg add_con mul_con add_conbkg mul_conbkg + 0 1 0 1 3 0.600000 35.0000 0.000000 1.00000 0.000000 1.00000 0.000000 1.00000 0.000000 1.00000 + +##### Experiment_Setup +title=PDF analysis +user=me +facility=In house +temperature=300.000 containermut=0.000500000 filtermut=0.0200000 +## X-Ray radiationtype=3 + (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize) +lambda=0.142773 energy=86.8406 polartype=0 polardegree=1.00000 +## MonoChromator crystaltype=0 (0:Perfect, 1:Mosaic, 2:None) +position=0 (0:Primary beam, 1:Diffracted beam) +dspacetype=0 (0:Si{111}, 1:Ge{111}, 2:Customize) dspacing=3.13200 + +##### Sample_Setup information num_atoms=1 +#L symbol valence fractions z user_f1 user_f2 user_macoef + Ni 0.00 1.000000 28 0.000000 0.000000 0.001000 +geometry=2 mut=0.50000000 numberdensity=0.00600000 +thickness=2.00000 packingFraction=0.500000 theory_mut=0.0350063 + +##### GetIQ_Setup +xformat=1 +smoothcorr_isa=0 selfnormalize_isa=0 +#L par_name sample sample_bkg container container_bkg +smooth_degree 2 2 2 2 +smooth_width 6 6 6 6 +selfnormalize 0 0 0 0 +filtercorr_isa=0 samfiltercorr_isa=0 sambkgfiltercorr_isa=0 +confiltercorr_isa=0 conbkgfiltercorr_isa=0 +scatveffcorr_isa=1 samconveffcorr_isa=1 sambkgveffcorr_isa=0 +conbkgveffcorr_isa=0 +nonegative_isa=1 negativevalue=-1.00000 + +##### Calibration_Data +## Detection efficiency energy dependence detedepxaxis=0 +detedepfunctype=0 detedep_elastic=1.00000 detedep_fluores=1.80000 +detedep_quadra=0.000000 detedep_spline=0.000000 detedep_file= +## Detector transmission energy dependence dettcoefxaxis=0 +dettcoeffunctype=0 dettcoef_elastic=0.950000 dettcoef_fluores=0.600000 +dettcoef_quadra=0.000000 dettcoef_spline=0.000000 dettcoef_file= + +##### IQ_Simulation +### Elastic used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.000000 mul_user=1.00000 +### Compton used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.000000 mul_user=1.00000 +### Fluores used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.000000 mul_user=1.00000 + +##### Correction_Setup corrmethod=0 +oblincident_isa=1 dettranscoef=0.980000 samfluore_isa=1 +samfluoretype=0 samfluorescale=0.15000000 +multiscat_isa=1 xraypolar_isa=1 samabsorp_isa=1 +highqscale_isa=1 highqratio=0.600000 scaleconst=0.016825338 +scaleconst_theory=0.016825338 +comptonscat_isa=1 rulandwin_isa=0 rulandintewidth=0.0100000 +comptonmethod=0 breitdirac_isa=1 breitdiracexponent=3 +detefficiency_isa=1 detefficiencytype=2 (0-1: linear, 2-3: quadratic) +detefficiency_a=0.10293460 detefficiency_b=-0.0093982075 +lauediffuse_isa=1 +weight_isa=1 weighttype=0 (0: ^2, 1: , 2: Data Smoothed) +weightsmoothrmin=3.00000 weightsmoothwidth=100 weightsmoothcycles=600 +editsq_isa=0 editsqtype=0 add_sq=0.000000 mul_sq=1.00000 +editsqsmoothrmin=3.00000 editsqsmoothwidth=100 editsqsmoothcycles=600 +smoothdata_isa=0 smoothfunctype=0 smoothqmin=12.0000 smoothboxwidth=9 +interpolateqmin_isa=0 qmininterpolationtype=0 +dampfq_isa=0 dampfqtype=0 dampfqwidth=23.0000 + +##### SqGr_Optimization Setup +ftmethod=0 +## S(q) qmin=0.010000 qmax=27.000000 qgrid=0.000000 +## G(r) rmin=0.010000 rmax=60.000000 rgrid=0.010000 +## SqOptimization sqoptfunction=1 +optqmin=20.0000 optqmax=40.0000 optqgrid=0.000000 +optrmin=0.000000 optrmax=2.20000 optrgrid=0.0200000 +maxiter=20 relstep=0.000000 weighttype=0 weightfunc=0 +fitbkgmult_isa=0 fitsampmut_isa=1 fitpolariz_isa=1 +fitoblique_isa=0 fitfluores_isa=0 +fitrulandw_isa=0 fitenergya_isa=1 fitenergyb_isa=1 +fitsimurulandw_isa=1 fitDetEdepfluores_isa=0 fitDetEdepquadra_isa=0 +fitDetEdepspline_isa=0 fitDetTCoefElastic_isa=0 fitDetTCoefFluores_isa=0 +fitDetTcoefquadra_isa=0 fitDetTcoefspline_isa=0 + +##### Save&Plot Settings +datatype=GrData iqcorrtype=Int iqsimutype=SimuIq +sqcorrtype=Oblin sqtofqtype=DampFq +gropttype=OptFq miscdatatype=AtomASF +##### start data +#F ni300mesh_300k_nor_1-5.gr +#D Mon Apr 21 21:05:49 2008 +#C +#S 1 G(r) +#D +#L r(A) G(r) d_r d_Gr + 1.000000e-002 6.873431e-002 -7.539822e-004 2.439251e-004 + 2.000000e-002 1.419026e-001 -1.507964e-003 4.744725e-004 + 3.000000e-002 2.235165e-001 -2.261947e-003 6.791041e-004 + 4.000000e-002 3.167721e-001 -3.015929e-003 8.469137e-004 + 5.000000e-002 4.237112e-001 -3.769911e-003 9.693333e-004 + 6.000000e-002 5.449630e-001 -4.523893e-003 1.040720e-003 + 7.000000e-002 6.795808e-001 -5.277876e-003 1.058818e-003 + 8.000000e-002 8.249905e-001 -6.031858e-003 1.025121e-003 + 9.000000e-002 9.770511e-001 -6.785840e-003 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+ 5.996000e+001 4.978779e-002 -4.520877e+000 7.792614e-004 + 5.997000e+001 5.068493e-002 -4.521631e+000 7.792464e-004 + 5.998000e+001 5.219086e-002 -4.522385e+000 7.794303e-004 + 5.999000e+001 5.424471e-002 -4.523139e+000 7.797623e-004 diff --git a/docs/examples/data/ni-q27r60nodg-xray.gr b/docs/examples/data/ni-q27r60nodg-xray.gr new file mode 100644 index 0000000..5bf8d53 --- /dev/null +++ b/docs/examples/data/ni-q27r60nodg-xray.gr @@ -0,0 +1,6133 @@ +History written: Mon Apr 21 20:48:28 2008 +Produced by +####### Get_XPDF ####### + +##### General_Setting +title=X-ray PDF +workingdirectory=e:\Ahmad\MUCAT0804\standards\pdfgetx2 +sourcedir=C:\Program Files\PDFgetX2\ +logfile=.pdfgetx2.log +quiet=0 debug=0 autosave_isa=1 savefilenamebase=ni300mesh_300k_nor_1-5 +iqfilesurfix=.iq sqfilesurfix=.sq fqfilesurfix=.fq grfilesurfix=.gr + +##### DataFileFormat +datatype=1 (0:SPEC, 1:CHI, 2:nxm column, 3:unknown) +num_skiplines=3 comment_id=# delimiter= +### SPEC Format scan_id=#S scan_delimiter= +columnname_id=#L columnname_delimiter= +data_id= data_delimiter= +### CHI Format +### nxm column Format +### End of file format + +##### Data&Background +samfile=ni300mesh_300k_nor_1-5.chi num_sams=1 +sambkgfile=kapton_bgrd_300k_nor_2-3.chi num_sambkgs=1 +confile= num_cons=1 +conbkgfile= num_conbkgs=1 +det# used xcol detcol deterrcol xmin xmax add_det mul_det add_bkg mul_bkg add_con mul_con add_conbkg mul_conbkg + 0 1 0 1 3 0.600000 35.0000 0.000000 1.00000 0.000000 1.00000 0.000000 1.00000 0.000000 1.00000 + +##### Experiment_Setup +title=PDF analysis +user=me +facility=In house +temperature=300.000 containermut=0.000500000 filtermut=0.0200000 +## X-Ray radiationtype=3 + (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize) +lambda=0.142773 energy=86.8406 polartype=0 polardegree=1.00000 +## MonoChromator crystaltype=0 (0:Perfect, 1:Mosaic, 2:None) +position=0 (0:Primary beam, 1:Diffracted beam) +dspacetype=0 (0:Si{111}, 1:Ge{111}, 2:Customize) dspacing=3.13200 + +##### Sample_Setup information num_atoms=1 +#L symbol valence fractions z user_f1 user_f2 user_macoef + Ni 0.00 1.000000 28 0.000000 0.000000 0.001000 +geometry=2 mut=0.50000000 numberdensity=0.00600000 +thickness=2.00000 packingFraction=0.500000 theory_mut=0.0350063 + +##### GetIQ_Setup +xformat=1 +smoothcorr_isa=0 selfnormalize_isa=0 +#L par_name sample sample_bkg container container_bkg +smooth_degree 2 2 2 2 +smooth_width 6 6 6 6 +selfnormalize 0 0 0 0 +filtercorr_isa=0 samfiltercorr_isa=0 sambkgfiltercorr_isa=0 +confiltercorr_isa=0 conbkgfiltercorr_isa=0 +scatveffcorr_isa=1 samconveffcorr_isa=1 sambkgveffcorr_isa=0 +conbkgveffcorr_isa=0 +nonegative_isa=1 negativevalue=-1.00000 + +##### Calibration_Data +## Detection efficiency energy dependence detedepxaxis=0 +detedepfunctype=0 detedep_elastic=1.00000 detedep_fluores=1.80000 +detedep_quadra=0.000000 detedep_spline=0.000000 detedep_file= +## Detector transmission energy dependence dettcoefxaxis=0 +dettcoeffunctype=0 dettcoef_elastic=0.950000 dettcoef_fluores=0.600000 +dettcoef_quadra=0.000000 dettcoef_spline=0.000000 dettcoef_file= + +##### IQ_Simulation +### Elastic used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.000000 mul_user=1.00000 +### Compton used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.000000 mul_user=1.00000 +### Fluores used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.000000 mul_user=1.00000 + +##### Correction_Setup corrmethod=0 +oblincident_isa=1 dettranscoef=0.980000 samfluore_isa=1 +samfluoretype=0 samfluorescale=0.15000000 +multiscat_isa=1 xraypolar_isa=1 samabsorp_isa=1 +highqscale_isa=1 highqratio=0.600000 scaleconst=0.016825338 +scaleconst_theory=0.016825338 +comptonscat_isa=1 rulandwin_isa=0 rulandintewidth=0.0100000 +comptonmethod=0 breitdirac_isa=1 breitdiracexponent=3 +detefficiency_isa=1 detefficiencytype=2 (0-1: linear, 2-3: quadratic) +detefficiency_a=0.10293460 detefficiency_b=-0.0093982075 +lauediffuse_isa=1 +weight_isa=1 weighttype=0 (0: ^2, 1: , 2: Data Smoothed) +weightsmoothrmin=3.00000 weightsmoothwidth=100 weightsmoothcycles=600 +editsq_isa=0 editsqtype=0 add_sq=0.000000 mul_sq=1.00000 +editsqsmoothrmin=3.00000 editsqsmoothwidth=100 editsqsmoothcycles=600 +smoothdata_isa=0 smoothfunctype=0 smoothqmin=12.0000 smoothboxwidth=9 +interpolateqmin_isa=0 qmininterpolationtype=0 +dampfq_isa=0 dampfqtype=0 dampfqwidth=23.0000 + +##### SqGr_Optimization Setup +ftmethod=0 +## S(q) qmin=0.010000 qmax=27.000000 qgrid=0.000000 +## G(r) rmin=0.010000 rmax=60.000000 rgrid=0.010000 +## SqOptimization sqoptfunction=1 +optqmin=20.0000 optqmax=40.0000 optqgrid=0.000000 +optrmin=0.000000 optrmax=2.20000 optrgrid=0.0200000 +maxiter=20 relstep=0.000000 weighttype=0 weightfunc=0 +fitbkgmult_isa=0 fitsampmut_isa=1 fitpolariz_isa=1 +fitoblique_isa=0 fitfluores_isa=0 +fitrulandw_isa=0 fitenergya_isa=1 fitenergyb_isa=1 +fitsimurulandw_isa=1 fitDetEdepfluores_isa=0 fitDetEdepquadra_isa=0 +fitDetEdepspline_isa=0 fitDetTCoefElastic_isa=0 fitDetTCoefFluores_isa=0 +fitDetTcoefquadra_isa=0 fitDetTcoefspline_isa=0 + +##### Save&Plot Settings +datatype=GrData iqcorrtype=Int iqsimutype=SimuIq +sqcorrtype=Oblin sqtofqtype=DampFq +gropttype=OptFq miscdatatype=AtomASF +##### start data +#F ni300mesh_300k_nor_1-5.gr +#D Mon Apr 21 21:05:49 2008 +#C +#S 1 G(r) +#D +#L r(A) G(r) + 1.000000e-002 6.873431e-002 + 2.000000e-002 1.419026e-001 + 3.000000e-002 2.235165e-001 + 4.000000e-002 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5.996000e+001 4.978779e-002 + 5.997000e+001 5.068493e-002 + 5.998000e+001 5.219086e-002 + 5.999000e+001 5.424471e-002 diff --git a/docs/examples/data/ni.cif b/docs/examples/data/ni.cif new file mode 100644 index 0000000..c455635 --- /dev/null +++ b/docs/examples/data/ni.cif @@ -0,0 +1,236 @@ +#------------------------------------------------------------------------------ +#$Date: 2008-03-10 08:25:41 +0000 (Mon, 10 Mar 2008) $ +#$Revision: 255 $ +#$URL: svn://cod.ibt.lt/cod/cif/9/9008476.cif $ +#------------------------------------------------------------------------------ +# +# This file is available in the Crystallography Open Database (COD), +# http://www.crystallography.net/ +# +# All data on this site have been placed in the public domain by the +# contributors. +# +data_9008476 +loop_ +_publ_author_name +'Wyckoff R W G' +_publ_section_title +; + Second edition. Interscience Publishers, New York, New York + Cubic closest packed, ccp, structure +; +_journal_name_full 'Crystal Structures' +_journal_page_first 7 +_journal_page_last 83 +_journal_volume 1 +_journal_year 1963 +_chemical_formula_sum Ni +_chemical_name_mineral Nickel +_symmetry_space_group_name_H-M 'F m 3 m' +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_length_a 3.52387 +_cell_length_b 3.52387 +_cell_length_c 3.52387 +_cell_volume 43.758 +loop_ +_symmetry_equiv_pos_as_xyz +x,y,z +x,1/2+y,1/2+z +1/2+x,y,1/2+z +1/2+x,1/2+y,z +z,-x,y +z,1/2-x,1/2+y +1/2+z,-x,1/2+y +1/2+z,1/2-x,y +-y,z,-x +-y,1/2+z,1/2-x +1/2-y,z,1/2-x +1/2-y,1/2+z,-x +x,-y,z +x,1/2-y,1/2+z +1/2+x,-y,1/2+z +1/2+x,1/2-y,z +-z,x,-y +-z,1/2+x,1/2-y +1/2-z,x,1/2-y +1/2-z,1/2+x,-y +y,-z,x +y,1/2-z,1/2+x +1/2+y,-z,1/2+x +1/2+y,1/2-z,x +-x,y,-z +-x,1/2+y,1/2-z +1/2-x,y,1/2-z +1/2-x,1/2+y,-z +x,-z,-y +x,1/2-z,1/2-y +1/2+x,-z,1/2-y +1/2+x,1/2-z,-y +-z,y,x +-z,1/2+y,1/2+x +1/2-z,y,1/2+x +1/2-z,1/2+y,x +y,-x,-z +y,1/2-x,1/2-z +1/2+y,-x,1/2-z +1/2+y,1/2-x,-z +-x,z,y +-x,1/2+z,1/2+y +1/2-x,z,1/2+y +1/2-x,1/2+z,y +z,-y,-x +z,1/2-y,1/2-x +1/2+z,-y,1/2-x +1/2+z,1/2-y,-x +-y,x,z +-y,1/2+x,1/2+z +1/2-y,x,1/2+z +1/2-y,1/2+x,z +x,z,y +x,1/2+z,1/2+y +1/2+x,z,1/2+y +1/2+x,1/2+z,y +-z,-y,-x +-z,1/2-y,1/2-x +1/2-z,-y,1/2-x +1/2-z,1/2-y,-x +y,x,z +y,1/2+x,1/2+z +1/2+y,x,1/2+z +1/2+y,1/2+x,z +-x,-z,-y +-x,1/2-z,1/2-y +1/2-x,-z,1/2-y +1/2-x,1/2-z,-y +z,y,x +z,1/2+y,1/2+x +1/2+z,y,1/2+x +1/2+z,1/2+y,x +-y,-x,-z +-y,1/2-x,1/2-z +1/2-y,-x,1/2-z +1/2-y,1/2-x,-z +z,x,-y +z,1/2+x,1/2-y +1/2+z,x,1/2-y +1/2+z,1/2+x,-y +-y,-z,x +-y,1/2-z,1/2+x +1/2-y,-z,1/2+x +1/2-y,1/2-z,x +x,y,-z +x,1/2+y,1/2-z +1/2+x,y,1/2-z +1/2+x,1/2+y,-z +-z,-x,y +-z,1/2-x,1/2+y +1/2-z,-x,1/2+y +1/2-z,1/2-x,y +y,z,-x +y,1/2+z,1/2-x +1/2+y,z,1/2-x +1/2+y,1/2+z,-x +-x,-y,z +-x,1/2-y,1/2+z +1/2-x,-y,1/2+z +1/2-x,1/2-y,z +-z,x,y +-z,1/2+x,1/2+y +1/2-z,x,1/2+y +1/2-z,1/2+x,y +y,-z,-x +y,1/2-z,1/2-x +1/2+y,-z,1/2-x +1/2+y,1/2-z,-x +-x,y,z +-x,1/2+y,1/2+z +1/2-x,y,1/2+z +1/2-x,1/2+y,z +z,-x,-y +z,1/2-x,1/2-y +1/2+z,-x,1/2-y +1/2+z,1/2-x,-y +-y,z,x +-y,1/2+z,1/2+x +1/2-y,z,1/2+x +1/2-y,1/2+z,x +x,-y,-z +x,1/2-y,1/2-z +1/2+x,-y,1/2-z +1/2+x,1/2-y,-z +-x,z,-y +-x,1/2+z,1/2-y +1/2-x,z,1/2-y +1/2-x,1/2+z,-y +z,-y,x +z,1/2-y,1/2+x +1/2+z,-y,1/2+x +1/2+z,1/2-y,x +-y,x,-z +-y,1/2+x,1/2-z +1/2-y,x,1/2-z +1/2-y,1/2+x,-z +x,-z,y +x,1/2-z,1/2+y +1/2+x,-z,1/2+y +1/2+x,1/2-z,y +-z,y,-x +-z,1/2+y,1/2-x +1/2-z,y,1/2-x +1/2-z,1/2+y,-x +y,-x,z +y,1/2-x,1/2+z +1/2+y,-x,1/2+z +1/2+y,1/2-x,z +-x,-z,y +-x,1/2-z,1/2+y +1/2-x,-z,1/2+y +1/2-x,1/2-z,y +z,y,-x +z,1/2+y,1/2-x +1/2+z,y,1/2-x +1/2+z,1/2+y,-x +-y,-x,z +-y,1/2-x,1/2+z +1/2-y,-x,1/2+z +1/2-y,1/2-x,z +x,z,-y +x,1/2+z,1/2-y +1/2+x,z,1/2-y +1/2+x,1/2+z,-y +-z,-y,x +-z,1/2-y,1/2+x +1/2-z,-y,1/2+x +1/2-z,1/2-y,x +y,x,-z +y,1/2+x,1/2-z +1/2+y,x,1/2-z +1/2+y,1/2+x,-z +-z,-x,-y +-z,1/2-x,1/2-y +1/2-z,-x,1/2-y +1/2-z,1/2-x,-y +y,z,x +y,1/2+z,1/2+x +1/2+y,z,1/2+x +1/2+y,1/2+z,x +-x,-y,-z +-x,1/2-y,1/2-z +1/2-x,-y,1/2-z +1/2-x,1/2-y,-z +z,x,y +z,1/2+x,1/2+y +1/2+z,x,1/2+y +1/2+z,1/2+x,y +-y,-z,-x +-y,1/2-z,1/2-x +1/2-y,-z,1/2-x +1/2-y,1/2-z,-x +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Ni 0.00000 0.00000 0.00000 diff --git a/docs/examples/data/pb.cif b/docs/examples/data/pb.cif new file mode 100644 index 0000000..876b2c8 --- /dev/null +++ b/docs/examples/data/pb.cif @@ -0,0 +1,240 @@ +#------------------------------------------------------------------------------ +#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ +#$Revision: 966 $ +#$URL: svn://cod.ibt.lt/cod/cif/9/9008477.cif $ +#------------------------------------------------------------------------------ +# +# This file is available in the Crystallography Open Database (COD), +# http://www.crystallography.net/ +# +# All data on this site have been placed in the public domain by the +# contributors. +# +data_9008477 +_space_group_IT_number 225 +_symmetry_space_group_name_Hall '-F 4 2 3' +_symmetry_space_group_name_H-M 'F m -3 m' +_[local]_cod_cif_authors_sg_H-M 'F m 3 m' +loop_ +_publ_author_name +'Wyckoff R W G' +_publ_section_title +; + Second edition. 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+workingdirectory=e:\Ahmad\MUCAT0804\standards\pdfgetx2 +sourcedir=C:\Program Files\PDFgetX2\ +logfile=.pdfgetx2.log +quiet=0 debug=0 autosave_isa=1 savefilenamebase=si325_mesh_300k_nor_4-8 +iqfilesurfix=.iq sqfilesurfix=.sq fqfilesurfix=.fq grfilesurfix=.gr + +##### DataFileFormat +datatype=1 (0:SPEC, 1:CHI, 2:nxm column, 3:unknown) +num_skiplines=3 comment_id=# delimiter= +### SPEC Format scan_id=#S scan_delimiter= +columnname_id=#L columnname_delimiter= +data_id= data_delimiter= +### CHI Format +### nxm column Format +### End of file format + +##### Data&Background +samfile=si325_mesh_300k_nor_4-8.chi num_sams=1 +sambkgfile=kapton_bgrd_300k_nor_2-3.chi num_sambkgs=1 +confile= num_cons=1 +conbkgfile= num_conbkgs=1 +det# used xcol detcol deterrcol xmin xmax add_det mul_det add_bkg mul_bkg add_con mul_con add_conbkg mul_conbkg + 0 1 0 1 3 0.600000 32.0000 0.000000 1.00000 0.000000 1.00000 0.000000 1.00000 0.000000 1.00000 + +##### Experiment_Setup +title=PDF analysis +user=me +facility=In house +temperature=300.000 containermut=0.000500000 filtermut=0.0200000 +## X-Ray radiationtype=3 + (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize) +lambda=0.142773 energy=86.8406 polartype=0 polardegree=1.00000 +## MonoChromator crystaltype=0 (0:Perfect, 1:Mosaic, 2:None) +position=0 (0:Primary beam, 1:Diffracted beam) +dspacetype=0 (0:Si{111}, 1:Ge{111}, 2:Customize) dspacing=3.13200 + +##### Sample_Setup information num_atoms=1 +#L symbol valence fractions z user_f1 user_f2 user_macoef + Si 0.00 1.000000 14 0.000000 0.000000 0.001000 +geometry=2 mut=0.50000000 numberdensity=0.00600000 +thickness=2.00000 packingFraction=0.500000 theory_mut=0.00579218 + +##### GetIQ_Setup +xformat=1 +smoothcorr_isa=0 selfnormalize_isa=0 +#L par_name sample sample_bkg container container_bkg +smooth_degree 2 2 2 2 +smooth_width 6 6 6 6 +selfnormalize 0 0 0 0 +filtercorr_isa=0 samfiltercorr_isa=0 sambkgfiltercorr_isa=0 +confiltercorr_isa=0 conbkgfiltercorr_isa=0 +scatveffcorr_isa=1 samconveffcorr_isa=1 sambkgveffcorr_isa=0 +conbkgveffcorr_isa=0 +nonegative_isa=1 negativevalue=-1.00000 + +##### Calibration_Data +## Detection efficiency energy dependence detedepxaxis=0 +detedepfunctype=0 detedep_elastic=1.00000 detedep_fluores=1.80000 +detedep_quadra=0.000000 detedep_spline=0.000000 detedep_file= +## Detector transmission energy dependence dettcoefxaxis=0 +dettcoeffunctype=0 dettcoef_elastic=0.950000 dettcoef_fluores=0.600000 +dettcoef_quadra=0.000000 dettcoef_spline=0.000000 dettcoef_file= + +##### IQ_Simulation +### Elastic used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.000000 mul_user=1.00000 +### Compton used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.000000 mul_user=1.00000 +### Fluores used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.000000 mul_user=1.00000 + +##### Correction_Setup corrmethod=0 +oblincident_isa=1 dettranscoef=0.980000 samfluore_isa=1 +samfluoretype=0 samfluorescale=15.000000 +multiscat_isa=1 xraypolar_isa=1 samabsorp_isa=1 +highqscale_isa=1 highqratio=0.600000 scaleconst=0.039181914 +scaleconst_theory=0.039181914 +comptonscat_isa=1 rulandwin_isa=0 rulandintewidth=0.0100000 +comptonmethod=0 breitdirac_isa=1 breitdiracexponent=3 +detefficiency_isa=1 detefficiencytype=2 (0-1: linear, 2-3: quadratic) +detefficiency_a=-0.054826792 detefficiency_b=0.028062565 +lauediffuse_isa=1 +weight_isa=1 weighttype=0 (0: ^2, 1: , 2: Data Smoothed) +weightsmoothrmin=3.00000 weightsmoothwidth=100 weightsmoothcycles=600 +editsq_isa=0 editsqtype=0 add_sq=0.000000 mul_sq=1.00000 +editsqsmoothrmin=3.00000 editsqsmoothwidth=100 editsqsmoothcycles=600 +smoothdata_isa=0 smoothfunctype=0 smoothqmin=12.0000 smoothboxwidth=9 +interpolateqmin_isa=0 qmininterpolationtype=0 +dampfq_isa=0 dampfqtype=0 dampfqwidth=23.0000 + +##### SqGr_Optimization Setup +ftmethod=0 +## S(q) qmin=0.010000 qmax=27.000000 qgrid=0.000000 +## G(r) rmin=0.010000 rmax=60.000000 rgrid=0.010000 +## SqOptimization sqoptfunction=1 +optqmin=15.0000 optqmax=40.0000 optqgrid=0.000000 +optrmin=0.000000 optrmax=2.20000 optrgrid=0.0200000 +maxiter=20 relstep=0.000000 weighttype=0 weightfunc=0 +fitbkgmult_isa=0 fitsampmut_isa=1 fitpolariz_isa=1 +fitoblique_isa=0 fitfluores_isa=0 +fitrulandw_isa=0 fitenergya_isa=1 fitenergyb_isa=1 +fitsimurulandw_isa=1 fitDetEdepfluores_isa=0 fitDetEdepquadra_isa=0 +fitDetEdepspline_isa=0 fitDetTCoefElastic_isa=0 fitDetTCoefFluores_isa=0 +fitDetTcoefquadra_isa=0 fitDetTcoefspline_isa=0 + +##### Save&Plot Settings +datatype=GrData iqcorrtype=Int iqsimutype=SimuIq +sqcorrtype=Oblin sqtofqtype=DampFq +gropttype=OptFq miscdatatype=AtomASF +##### start data +#F si325_mesh_300k_nor_4-8.gr +#D Mon Apr 21 21:17:23 2008 +#C +#S 1 G(r) +#D +#L r(A) G(r) d_r d_Gr + 1.000000e-002 1.105784e-001 -7.539822e-004 1.802192e-003 + 2.000000e-002 2.199684e-001 -1.507964e-003 3.521449e-003 + 3.000000e-002 3.270088e-001 -2.261947e-003 5.079115e-003 + 4.000000e-002 4.305913e-001 -3.015929e-003 6.404892e-003 + 5.000000e-002 5.296853e-001 -3.769911e-003 7.440527e-003 + 6.000000e-002 6.233606e-001 -4.523893e-003 8.142955e-003 + 7.000000e-002 7.108060e-001 -5.277876e-003 8.486813e-003 + 8.000000e-002 7.913456e-001 -6.031858e-003 8.466340e-003 + 9.000000e-002 8.644501e-001 -6.785840e-003 8.096858e-003 + 1.000000e-001 9.297440e-001 -7.539822e-003 7.416456e-003 + 1.100000e-001 9.870074e-001 -8.293804e-003 6.489448e-003 + 1.200000e-001 1.036173e+000 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-4.492980e+000 6.167308e-003 + 5.960000e+001 2.678053e-002 -4.493734e+000 6.167722e-003 + 5.961000e+001 3.951701e-002 -4.494488e+000 6.169376e-003 + 5.962000e+001 5.181002e-002 -4.495242e+000 6.171890e-003 + 5.963000e+001 6.337555e-002 -4.495996e+000 6.174683e-003 + 5.964000e+001 7.395111e-002 -4.496750e+000 6.177112e-003 + 5.965000e+001 8.330383e-002 -4.497504e+000 6.178618e-003 + 5.966000e+001 9.123736e-002 -4.498258e+000 6.178856e-003 + 5.967000e+001 9.759731e-002 -4.499012e+000 6.177772e-003 + 5.968000e+001 1.022753e-001 -4.499766e+000 6.175616e-003 + 5.969000e+001 1.052112e-001 -4.500520e+000 6.172885e-003 + 5.970000e+001 1.063939e-001 -4.501274e+000 6.170208e-003 + 5.971000e+001 1.058607e-001 -4.502028e+000 6.168202e-003 + 5.972000e+001 1.036942e-001 -4.502782e+000 6.167329e-003 + 5.973000e+001 1.000195e-001 -4.503536e+000 6.167790e-003 + 5.974000e+001 9.499849e-002 -4.504290e+000 6.169476e-003 + 5.975000e+001 8.882436e-002 -4.505044e+000 6.171997e-003 + 5.976000e+001 8.171473e-002 -4.505798e+000 6.174768e-003 + 5.977000e+001 7.390446e-002 -4.506552e+000 6.177152e-003 + 5.978000e+001 6.563822e-002 -4.507306e+000 6.178598e-003 + 5.979000e+001 5.716297e-002 -4.508060e+000 6.178775e-003 + 5.980000e+001 4.872061e-002 -4.508814e+000 6.177644e-003 + 5.981000e+001 4.054111e-002 -4.509568e+000 6.175466e-003 + 5.982000e+001 3.283626e-002 -4.510322e+000 6.172746e-003 + 5.983000e+001 2.579408e-002 -4.511076e+000 6.170112e-003 + 5.984000e+001 1.957425e-002 -4.511830e+000 6.168173e-003 + 5.985000e+001 1.430452e-002 -4.512584e+000 6.167377e-003 + 5.986000e+001 1.007820e-002 -4.513338e+000 6.167909e-003 + 5.987000e+001 6.952773e-003 -4.514092e+000 6.169643e-003 + 5.988000e+001 4.949644e-003 -4.514846e+000 6.172179e-003 + 5.989000e+001 4.055025e-003 -4.515600e+000 6.174928e-003 + 5.990000e+001 4.221840e-003 -4.516354e+000 6.177257e-003 + 5.991000e+001 5.372618e-003 -4.517108e+000 6.178626e-003 + 5.992000e+001 7.403240e-003 -4.517862e+000 6.178721e-003 + 5.993000e+001 1.018741e-002 -4.518615e+000 6.177519e-003 + 5.994000e+001 1.358172e-002 -4.519369e+000 6.175297e-003 + 5.995000e+001 1.743107e-002 -4.520123e+000 6.172568e-003 + 5.996000e+001 2.157437e-002 -4.520877e+000 6.169963e-003 + 5.997000e+001 2.585021e-002 -4.521631e+000 6.168083e-003 + 5.998000e+001 3.010246e-002 -4.522385e+000 6.167364e-003 + 5.999000e+001 3.418543e-002 -4.523139e+000 6.167972e-003 diff --git a/docs/examples/data/si.cif b/docs/examples/data/si.cif new file mode 100644 index 0000000..ddcf81b --- /dev/null +++ b/docs/examples/data/si.cif @@ -0,0 +1,224 @@ +data_9008565 +_chemical_name 'Silicon' +loop_ +_publ_author_name +'Wyckoff R W G' +_journal_name_full "Crystal Structures" +_journal_volume 1 +_journal_year 1963 +_journal_page_first 7 +_journal_page_last 83 +_publ_section_title +; + Second edition. Interscience Publishers, New York, New York + Sample at T = 300 K +; +_chemical_formula_sum 'Si' +_cell_length_a 5.43070 +_cell_length_b 5.43070 +_cell_length_c 5.43070 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 160.165 +_symmetry_space_group_name_H-M 'F d 3 m' +loop_ +_symmetry_equiv_pos_as_xyz + 'x,y,z' + 'x,1/2+y,1/2+z' + '1/2+x,y,1/2+z' + '1/2+x,1/2+y,z' + '3/4+z,3/4-x,1/4+y' + '3/4+z,1/4-x,3/4+y' + '1/4+z,3/4-x,3/4+y' + '1/4+z,1/4-x,1/4+y' + '-y,1/2+z,1/2-x' + '-y,+z,-x' + '1/2-y,1/2+z,-x' + '1/2-y,+z,1/2-x' + '3/4+x,3/4-y,1/4+z' + '3/4+x,1/4-y,3/4+z' + '1/4+x,3/4-y,3/4+z' + '1/4+x,1/4-y,1/4+z' + '-z,1/2+x,1/2-y' + '-z,+x,-y' + '1/2-z,1/2+x,-y' + '1/2-z,+x,1/2-y' + '3/4+y,3/4-z,1/4+x' + '3/4+y,1/4-z,3/4+x' + '1/4+y,3/4-z,3/4+x' + '1/4+y,1/4-z,1/4+x' + '-x,1/2+y,1/2-z' + '-x,+y,-z' + '1/2-x,1/2+y,-z' + '1/2-x,+y,1/2-z' + '1/2+x,-z,1/2-y' + '1/2+x,1/2-z,-y' + '+x,-z,-y' + '+x,1/2-z,1/2-y' + '3/4-z,3/4+y,1/4+x' + '3/4-z,1/4+y,3/4+x' + '1/4-z,3/4+y,3/4+x' + '1/4-z,1/4+y,1/4+x' + '1/2+y,-x,1/2-z' + '1/2+y,1/2-x,-z' + '+y,-x,-z' + '+y,1/2-x,1/2-z' + '3/4-x,3/4+z,1/4+y' + '3/4-x,1/4+z,3/4+y' + '1/4-x,3/4+z,3/4+y' + '1/4-x,1/4+z,1/4+y' + '1/2+z,-y,1/2-x' + '1/2+z,1/2-y,-x' + '+z,-y,-x' + '+z,1/2-y,1/2-x' + '3/4-y,3/4+x,1/4+z' + '3/4-y,1/4+x,3/4+z' + '1/4-y,3/4+x,3/4+z' + '1/4-y,1/4+x,1/4+z' + 'x,1/2+z,1/2+y' + 'x,+z,+y' + '1/2+x,1/2+z,+y' + '1/2+x,+z,1/2+y' + '1/4-z,3/4-y,3/4-x' + '1/4-z,1/4-y,1/4-x' + '3/4-z,3/4-y,1/4-x' + '3/4-z,1/4-y,3/4-x' + 'y,1/2+x,1/2+z' + 'y,+x,+z' + '1/2+y,1/2+x,+z' + '1/2+y,+x,1/2+z' + '1/4-x,3/4-z,3/4-y' + '1/4-x,1/4-z,1/4-y' + '3/4-x,3/4-z,1/4-y' + '3/4-x,1/4-z,3/4-y' + 'z,1/2+y,1/2+x' + 'z,+y,+x' + '1/2+z,1/2+y,+x' + '1/2+z,+y,1/2+x' + '1/4-y,3/4-x,3/4-z' + '1/4-y,1/4-x,1/4-z' + '3/4-y,3/4-x,1/4-z' + '3/4-y,1/4-x,3/4-z' + '3/4+z,1/4+x,3/4-y' + '3/4+z,3/4+x,1/4-y' + '1/4+z,1/4+x,1/4-y' + '1/4+z,3/4+x,3/4-y' + '-y,1/2-z,1/2+x' + '-y,-z,+x' + '1/2-y,1/2-z,+x' + '1/2-y,-z,1/2+x' + '3/4+x,1/4+y,3/4-z' + '3/4+x,3/4+y,1/4-z' + '1/4+x,1/4+y,1/4-z' + '1/4+x,3/4+y,3/4-z' + '-z,1/2-x,1/2+y' + '-z,-x,+y' + '1/2-z,1/2-x,+y' + '1/2-z,-x,1/2+y' + '3/4+y,1/4+z,3/4-x' + '3/4+y,3/4+z,1/4-x' + '1/4+y,1/4+z,1/4-x' + '1/4+y,3/4+z,3/4-x' + '-x,1/2-y,1/2+z' + '-x,-y,+z' + '1/2-x,1/2-y,+z' + '1/2-x,-y,1/2+z' + '1/4-z,3/4+x,3/4+y' + '1/4-z,1/4+x,1/4+y' + '3/4-z,3/4+x,1/4+y' + '3/4-z,1/4+x,3/4+y' + 'y,-z,-x' + 'y,1/2-z,1/2-x' + '1/2+y,-z,1/2-x' + '1/2+y,1/2-z,-x' + '1/4-x,3/4+y,3/4+z' + '1/4-x,1/4+y,1/4+z' + '3/4-x,3/4+y,1/4+z' + '3/4-x,1/4+y,3/4+z' + 'z,-x,-y' + 'z,1/2-x,1/2-y' + '1/2+z,-x,1/2-y' + '1/2+z,1/2-x,-y' + '1/4-y,3/4+z,3/4+x' + '1/4-y,1/4+z,1/4+x' + '3/4-y,3/4+z,1/4+x' + '3/4-y,1/4+z,3/4+x' + 'x,-y,-z' + 'x,1/2-y,1/2-z' + '1/2+x,-y,1/2-z' + '1/2+x,1/2-y,-z' + '1/2-x,1/2+z,-y' + '1/2-x,+z,1/2-y' + '-x,1/2+z,1/2-y' + '-x,+z,-y' + '1/4+z,3/4-y,3/4+x' + '1/4+z,1/4-y,1/4+x' + '3/4+z,3/4-y,1/4+x' + '3/4+z,1/4-y,3/4+x' + '1/2-y,1/2+x,-z' + '1/2-y,+x,1/2-z' + '-y,1/2+x,1/2-z' + '-y,+x,-z' + '1/4+x,3/4-z,3/4+y' + '1/4+x,1/4-z,1/4+y' + '3/4+x,3/4-z,1/4+y' + '3/4+x,1/4-z,3/4+y' + '1/2-z,1/2+y,-x' + '1/2-z,+y,1/2-x' + '-z,1/2+y,1/2-x' + '-z,+y,-x' + '1/4+y,3/4-x,3/4+z' + '1/4+y,1/4-x,1/4+z' + '3/4+y,3/4-x,1/4+z' + '3/4+y,1/4-x,3/4+z' + '-x,-z,y' + '-x,1/2-z,1/2+y' + '1/2-x,-z,1/2+y' + '1/2-x,1/2-z,y' + '3/4+z,3/4+y,1/4-x' + '3/4+z,1/4+y,3/4-x' + '1/4+z,3/4+y,3/4-x' + '1/4+z,1/4+y,1/4-x' + '-y,-x,z' + '-y,1/2-x,1/2+z' + '1/2-y,-x,1/2+z' + '1/2-y,1/2-x,z' + '3/4+x,3/4+z,1/4-y' + '3/4+x,1/4+z,3/4-y' + '1/4+x,3/4+z,3/4-y' + '1/4+x,1/4+z,1/4-y' + '-z,-y,x' + '-z,1/2-y,1/2+x' + '1/2-z,-y,1/2+x' + '1/2-z,1/2-y,x' + '3/4+y,3/4+x,1/4-z' + '3/4+y,1/4+x,3/4-z' + '1/4+y,3/4+x,3/4-z' + '1/4+y,1/4+x,1/4-z' + '1/4-z,1/4-x,1/4-y' + '1/4-z,3/4-x,3/4-y' + '3/4-z,1/4-x,3/4-y' + '3/4-z,3/4-x,1/4-y' + 'y,z,x' + 'y,1/2+z,1/2+x' + '1/2+y,z,1/2+x' + '1/2+y,1/2+z,x' + '1/4-x,1/4-y,1/4-z' + '1/4-x,3/4-y,3/4-z' + '3/4-x,1/4-y,3/4-z' + '3/4-x,3/4-y,1/4-z' + 'z,x,y' + 'z,1/2+x,1/2+y' + '1/2+z,x,1/2+y' + '1/2+z,1/2+x,y' + '1/4-y,1/4-z,1/4-x' + '1/4-y,3/4-z,3/4-x' + '3/4-y,1/4-z,3/4-x' + '3/4-y,3/4-z,1/4-x' +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Si 0.00000 0.00000 0.00000 diff --git a/docs/examples/data/si90ni10-q27r60-xray.gr b/docs/examples/data/si90ni10-q27r60-xray.gr new file mode 100644 index 0000000..02ea8a1 --- /dev/null +++ b/docs/examples/data/si90ni10-q27r60-xray.gr @@ -0,0 +1,6134 @@ +History written: Mon Apr 21 20:48:28 2008 +Produced by +####### Get_XPDF ####### + +##### General_Setting +title=X-ray PDF +workingdirectory=e:\Ahmad\MUCAT0804\standards\pdfgetx2 +sourcedir=C:\Program Files\PDFgetX2\ +logfile=.pdfgetx2.log +quiet=0 debug=0 autosave_isa=1 savefilenamebase=si90ni10_300k_nor_1-6 +iqfilesurfix=.iq sqfilesurfix=.sq fqfilesurfix=.fq grfilesurfix=.gr + +##### DataFileFormat +datatype=1 (0:SPEC, 1:CHI, 2:nxm column, 3:unknown) +num_skiplines=3 comment_id=# delimiter= +### SPEC Format scan_id=#S scan_delimiter= +columnname_id=#L columnname_delimiter= +data_id= data_delimiter= +### CHI Format +### nxm column Format +### End of file format + +##### Data&Background +samfile=si90ni10_300k_nor_1-6.chi num_sams=1 +sambkgfile=kapton_bgrd_300k_nor_2-3.chi num_sambkgs=1 +confile= num_cons=1 +conbkgfile= num_conbkgs=1 +det# used xcol detcol deterrcol xmin xmax add_det mul_det add_bkg mul_bkg add_con mul_con add_conbkg mul_conbkg + 0 1 0 1 3 0.600000 32.0000 0.000000 1.00000 0.000000 1.00000 0.000000 1.00000 0.000000 1.00000 + +##### Experiment_Setup +title=PDF analysis +user=me +facility=In house +temperature=300.000 containermut=0.000500000 filtermut=0.0200000 +## X-Ray radiationtype=3 + (0: Ag K_alpha, 1:Cu K_alpha, 2:Mo K_alpha, 3:Customize) +lambda=0.142773 energy=86.8406 polartype=0 polardegree=1.00000 +## MonoChromator crystaltype=0 (0:Perfect, 1:Mosaic, 2:None) +position=0 (0:Primary beam, 1:Diffracted beam) +dspacetype=0 (0:Si{111}, 1:Ge{111}, 2:Customize) dspacing=3.13200 + +##### Sample_Setup information num_atoms=2 +#L symbol valence fractions z user_f1 user_f2 user_macoef + Si 0.00 0.900000 14 0.000000 0.000000 0.001000 + Ni 0.00 0.100000 28 0.000000 0.000000 0.001000 +geometry=2 mut=0.50000000 numberdensity=0.00600000 +thickness=2.00000 packingFraction=0.500000 theory_mut=0.00871359 + +##### GetIQ_Setup +xformat=1 +smoothcorr_isa=0 selfnormalize_isa=0 +#L par_name sample sample_bkg container container_bkg +smooth_degree 2 2 2 2 +smooth_width 6 6 6 6 +selfnormalize 0 0 0 0 +filtercorr_isa=0 samfiltercorr_isa=0 sambkgfiltercorr_isa=0 +confiltercorr_isa=0 conbkgfiltercorr_isa=0 +scatveffcorr_isa=1 samconveffcorr_isa=1 sambkgveffcorr_isa=0 +conbkgveffcorr_isa=0 +nonegative_isa=1 negativevalue=-1.00000 + +##### Calibration_Data +## Detection efficiency energy dependence detedepxaxis=0 +detedepfunctype=0 detedep_elastic=1.00000 detedep_fluores=1.80000 +detedep_quadra=0.000000 detedep_spline=0.000000 detedep_file= +## Detector transmission energy dependence dettcoefxaxis=0 +dettcoeffunctype=0 dettcoef_elastic=0.950000 dettcoef_fluores=0.600000 +dettcoef_quadra=0.000000 dettcoef_spline=0.000000 dettcoef_file= + +##### IQ_Simulation +### Elastic used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.000000 mul_user=1.00000 +### Compton used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.000000 mul_user=1.00000 +### Fluores used_isa=1 mymethod=1 +do_samabsorp=1 do_multscat=1 do_conabsorp=0 do_airabsorp=0 +do_polarization=1 do_oblincident=0 do_energydep=0 +do_breitdirac=0 breitdiracexpo=2.00000 +do_rulandwin=0 rulandwinwidth=0.00100000 +do_useredit=0 add_user=0.000000 mul_user=1.00000 + +##### Correction_Setup corrmethod=0 +oblincident_isa=1 dettranscoef=0.980000 samfluore_isa=1 +samfluoretype=0 samfluorescale=15.000000 +multiscat_isa=1 xraypolar_isa=1 samabsorp_isa=1 +highqscale_isa=1 highqratio=0.600000 scaleconst=0.021144960 +scaleconst_theory=0.021144960 +comptonscat_isa=1 rulandwin_isa=0 rulandintewidth=0.0100000 +comptonmethod=0 breitdirac_isa=1 breitdiracexponent=3 +detefficiency_isa=1 detefficiencytype=2 (0-1: linear, 2-3: quadratic) +detefficiency_a=-0.022312320 detefficiency_b=0.029174900 +lauediffuse_isa=1 +weight_isa=1 weighttype=0 (0: ^2, 1: , 2: Data Smoothed) +weightsmoothrmin=3.00000 weightsmoothwidth=100 weightsmoothcycles=600 +editsq_isa=0 editsqtype=0 add_sq=0.000000 mul_sq=1.00000 +editsqsmoothrmin=3.00000 editsqsmoothwidth=100 editsqsmoothcycles=600 +smoothdata_isa=0 smoothfunctype=0 smoothqmin=12.0000 smoothboxwidth=9 +interpolateqmin_isa=0 qmininterpolationtype=0 +dampfq_isa=0 dampfqtype=0 dampfqwidth=23.0000 + +##### SqGr_Optimization Setup +ftmethod=0 +## S(q) qmin=0.010000 qmax=27.000000 qgrid=0.000000 +## G(r) rmin=0.010000 rmax=60.000000 rgrid=0.010000 +## SqOptimization sqoptfunction=1 +optqmin=17.0000 optqmax=40.0000 optqgrid=0.000000 +optrmin=0.000000 optrmax=2.20000 optrgrid=0.0200000 +maxiter=20 relstep=0.000000 weighttype=0 weightfunc=0 +fitbkgmult_isa=0 fitsampmut_isa=1 fitpolariz_isa=1 +fitoblique_isa=0 fitfluores_isa=0 +fitrulandw_isa=0 fitenergya_isa=1 fitenergyb_isa=1 +fitsimurulandw_isa=1 fitDetEdepfluores_isa=0 fitDetEdepquadra_isa=0 +fitDetEdepspline_isa=0 fitDetTCoefElastic_isa=0 fitDetTCoefFluores_isa=0 +fitDetTcoefquadra_isa=0 fitDetTcoefspline_isa=0 + +##### Save&Plot Settings +datatype=GrData iqcorrtype=Int iqsimutype=SimuIq +sqcorrtype=Oblin sqtofqtype=DampFq +gropttype=OptFq miscdatatype=AtomASF +##### start data +#F si90ni10_300k_nor_1-6.gr +#D Mon Apr 21 23:17:50 2008 +#C +#S 1 G(r) +#D +#L r(A) G(r) d_r d_Gr + 1.000000e-002 -5.044565e-002 -7.539822e-004 8.698774e-004 + 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a/docs/examples/nppdfcrystal.py b/docs/examples/nppdfcrystal.py new file mode 100644 index 0000000..d821286 --- /dev/null +++ b/docs/examples/nppdfcrystal.py @@ -0,0 +1,129 @@ +#!/usr/bin/env python +######################################################################## +# +# (c) 2009 The Trustees of Columbia University in the City of New York. +# (c) 2026 Contributors to diffpy.cmipdf. +# All rights reserved. +# +# File coded by: Chris Farrow and members of the diffpy community. +# +# Originally developed in diffpy.srfit by the DANSE Diffraction group and +# Simon J. L. Billinge. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst and LICENSE_DANSE.rst for license information. +# +######################################################################## +"""Example of fitting a crystal-like nanoparticle (nanocrystal) PDF. + +This is an example of modeling the PDF from a nanocrystal as an +attenuated bulk PDF. This involves a crystal PDF calculation and a +spherical nanoparticle characteristic function. The equation we model is +Gnano(r) = f(r) * Gbulk(r), where f(r) is the nanoparticle +characteristic function for the nanoparticle shape. Functions for +calculating the characteristic function in the +diffpy.cmipdf.characteristicfunctions module. +""" + +from pathlib import Path + +import matplotlib.pyplot as plt +from crystalpdf import scipyOptimize +from pyobjcryst.crystal import create_crystal_from_cif + +from diffpy.cmipdf import PDFGenerator, PDFParser +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) + + +def makeRecipe(ciffile, grdata): + """Make a recipe to model a crystal-like nanoparticle PDF.""" + # Set up a PDF fit as has been done in other examples. + pdfprofile = Profile() + + pdfparser = PDFParser() + pdfparser.parse_file(grdata) + pdfprofile.load_parsed_data(pdfparser) + pdfprofile.set_calculation_range(xmin=0.1, xmax=20) + + pdfcontribution = FitContribution("pdf") + pdfcontribution.set_profile(pdfprofile, xname="r") + + pdfgenerator = PDFGenerator("G") + pdfgenerator.set_qmax(30.0) + stru = create_crystal_from_cif(str(ciffile)) + pdfgenerator.set_structure(stru) + pdfcontribution.add_profile_generator(pdfgenerator) + + # Register the nanoparticle shape factor. + from diffpy.cmipdf.characteristicfunctions import spherical_particle + + pdfcontribution.register_function(spherical_particle, name="f") + + # Now we set up the fitting equation. + pdfcontribution.set_equation("f * G") + + # Now make the recipe. Make sure we fit the characteristic function shape + # parameters, in this case 'particle_diameter'. + recipe = FitRecipe() + recipe.add_contribution(pdfcontribution) + + phase = pdfgenerator.phase + for par in phase.sgpars: + recipe.add_variable(par) + + recipe.add_variable(pdfcontribution.particle_diameter, 20) + recipe.add_variable(pdfgenerator.scale, 1) + recipe.add_variable(pdfgenerator.delta2, 0) + recipe.B11_0 = 0.1 + + return recipe + + +def plot_results(recipe): + """Plot the results contained within a refined FitRecipe.""" + r = recipe.pdf.profile.x + g = recipe.pdf.profile.y + + # These two curves are not part of the standard observed/fit/diff plot + # that plot_recipe produces, so we overlay them afterwards. + gcryst = recipe.pdf.evaluate_equation("G") + gcryst /= recipe.scale.value + + fr = recipe.pdf.evaluate_equation("f") + fr *= max(g) / fr[0] + + fig, ax = recipe.plot_recipe( + show=False, + return_fig=True, + xlabel=r"$r (\AA)$", + ylabel=r"$G (\AA^{-2})$", + ) + ax.plot(r, gcryst, "y--", label="G(r) Crystal") + ax.plot(r, fr, "k--", label="f(r) calculated (scaled)") + ax.legend(loc=1) + + plt.show() + return + + +if __name__ == "__main__": + + ciffile = Path(__file__).parent / "data/pb.cif" + grdata = Path(__file__).parent / "data/pb_100_qmin1.gr" + + recipe = makeRecipe(ciffile, grdata) + scipyOptimize(recipe) + + res = FitResults(recipe) + res.print_results() + + plot_results(recipe) + +# End of file diff --git a/docs/examples/nppdfobjcryst.py b/docs/examples/nppdfobjcryst.py new file mode 100644 index 0000000..a9b86fd --- /dev/null +++ b/docs/examples/nppdfobjcryst.py @@ -0,0 +1,241 @@ +#!/usr/bin/env python +######################################################################## +# +# (c) 2009 The Trustees of Columbia University in the City of New York. +# (c) 2026 Contributors to diffpy.cmipdf. +# All rights reserved. +# +# File coded by: Chris Farrow and members of the diffpy community. +# +# Originally developed in diffpy.srfit by the DANSE Diffraction group and +# Simon J. L. Billinge. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst and LICENSE_DANSE.rst for license information. +# +######################################################################## +"""Example of a nanoparticle PDF refinement using DebyePDFGenerator. + +This example is similar to crystalpdfobjcryst.py, except that it uses +the DebyePDFGenerator from SrReal to refine a pyobjcryst Molecule. +""" + +from pathlib import Path + +from diffpy.cmipdf import DebyePDFGenerator +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) + +###### +# Example Code + + +def makeRecipe(molecule, datname): + """Create a recipe that uses the DebyePDFGenerator.""" + # The Profile + profile = Profile() + + # Load data and add it to the profile + profile.loadtxt(datname) + profile.set_calculation_range(xmin=1.2, xmax=8) + + # The ProfileGenerator + # Create a DebyePDFGenerator named "G". + generator = DebyePDFGenerator("G") + generator.set_structure(molecule) + # These are metadata needed by the generator + generator.set_qmin(0.68) + generator.set_qmax(22) + + # The FitContribution + contribution = FitContribution("bucky") + contribution.add_profile_generator(generator) + contribution.set_profile(profile, xname="r") + + # Make a FitRecipe. + recipe = FitRecipe() + recipe.add_contribution(contribution) + + # Specify which parameters we want to refine. We'll be using the + # MoleculeParSet within the generator, so let's get a handle to it. See the + # diffpy.cmistructure.objcrystparset module for more information + # about the MoleculeParSet hierarchy. + c60 = generator.phase + + # First, the isotropic thermal displacement factor. + Biso = recipe.create_new_variable("Biso") + for atom in c60.get_scatterers(): + + # We have defined a 'center' atom that is a dummy, which means that it + # has no scattering power. It is only used as a reference point for + # our bond length. We don't want to constrain it. + if not atom.is_dummy(): + recipe.add_constraint(atom.Biso, Biso) + + # We need to let the molecule expand. If we were modeling it as a crystal, + # we could let the unit cell expand. For instruction purposes, we use a + # Molecule to model C60, and molecules have different modeling options than + # crystals. To make the molecule expand from a central point, we will + # constrain the distance from each atom to a dummy center atom that was + # created with the molecule, and allow that distance to vary. (We could + # also let the nearest-neighbor bond lengths vary, but that would be much + # more difficult to set up.) + center = c60.center + # Create a new Parameter that represents the radius of the molecule. Note + # that we don't give it an initial value. Since the variable is being + # directly constrained to further below, its initial value will be inferred + # from the constraint. + radius = recipe.create_new_variable("radius") + for i, atom in enumerate(c60.get_scatterers()): + + if atom.is_dummy(): + continue + + # This creates a Parameter that moves the second atom according to the + # bond length. Note that each Parameter needs a unique name. + par = c60.add_bond_length_parameter("rad%i" % i, center, atom) + recipe.add_constraint(par, radius) + + # Add the correlation term, scale. The scale is too short to effectively + # determine qdamp. + recipe.add_variable(generator.delta2, 2) + recipe.add_variable(generator.scale, 1.3e4) + + # Give the recipe away so it can be used! + return recipe + + +plot_styles = { + "xlabel": r"$r (\AA)$", + "ylabel": r"$G (\AA^{-2})$", +} + + +def main(): + + molecule = makeC60() + # Make the data and the recipe + recipe = makeRecipe(molecule, Path(__file__).parent / "data/C60.gr") + # Tell the fithook that we want very verbose output. + recipe.fithooks[0].verbose = 3 + + # Optimize + from scipy.optimize import leastsq + + leastsq(recipe.residual, recipe.get_values()) + + # Print results + res = FitResults(recipe) + res.print_results() + + # Plot results + recipe.plot_recipe(**plot_styles) + + return + + +c60xyz = """ +3.451266498 0.685000000 0.000000000 +3.451266498 -0.685000000 0.000000000 +-3.451266498 0.685000000 0.000000000 +-3.451266498 -0.685000000 0.000000000 +0.685000000 0.000000000 3.451266498 +-0.685000000 0.000000000 3.451266498 +0.685000000 0.000000000 -3.451266498 +-0.685000000 0.000000000 -3.451266498 +0.000000000 3.451266498 0.685000000 +0.000000000 3.451266498 -0.685000000 +0.000000000 -3.451266498 0.685000000 +0.000000000 -3.451266498 -0.685000000 +3.003809890 1.409000000 1.171456608 +3.003809890 1.409000000 -1.171456608 +3.003809890 -1.409000000 1.171456608 +3.003809890 -1.409000000 -1.171456608 +-3.003809890 1.409000000 1.171456608 +-3.003809890 1.409000000 -1.171456608 +-3.003809890 -1.409000000 1.171456608 +-3.003809890 -1.409000000 -1.171456608 +1.409000000 1.171456608 3.003809890 +1.409000000 -1.171456608 3.003809890 +-1.409000000 1.171456608 3.003809890 +-1.409000000 -1.171456608 3.003809890 +1.409000000 1.171456608 -3.003809890 +1.409000000 -1.171456608 -3.003809890 +-1.409000000 1.171456608 -3.003809890 +-1.409000000 -1.171456608 -3.003809890 +1.171456608 3.003809890 1.409000000 +-1.171456608 3.003809890 1.409000000 +1.171456608 3.003809890 -1.409000000 +-1.171456608 3.003809890 -1.409000000 +1.171456608 -3.003809890 1.409000000 +-1.171456608 -3.003809890 1.409000000 +1.171456608 -3.003809890 -1.409000000 +-1.171456608 -3.003809890 -1.409000000 +2.580456608 0.724000000 2.279809890 +2.580456608 0.724000000 -2.279809890 +2.580456608 -0.724000000 2.279809890 +2.580456608 -0.724000000 -2.279809890 +-2.580456608 0.724000000 2.279809890 +-2.580456608 0.724000000 -2.279809890 +-2.580456608 -0.724000000 2.279809890 +-2.580456608 -0.724000000 -2.279809890 +0.724000000 2.279809890 2.580456608 +0.724000000 -2.279809890 2.580456608 +-0.724000000 2.279809890 2.580456608 +-0.724000000 -2.279809890 2.580456608 +0.724000000 2.279809890 -2.580456608 +0.724000000 -2.279809890 -2.580456608 +-0.724000000 2.279809890 -2.580456608 +-0.724000000 -2.279809890 -2.580456608 +2.279809890 2.580456608 0.724000000 +-2.279809890 2.580456608 0.724000000 +2.279809890 2.580456608 -0.724000000 +-2.279809890 2.580456608 -0.724000000 +2.279809890 -2.580456608 0.724000000 +-2.279809890 -2.580456608 0.724000000 +2.279809890 -2.580456608 -0.724000000 +-2.279809890 -2.580456608 -0.724000000 +""" + + +def makeC60(): + """Make the C60 molecule using pyobjcryst.""" + from pyobjcryst.crystal import Crystal + from pyobjcryst.molecule import Molecule + from pyobjcryst.scatteringpower import ScatteringPowerAtom + + # make a crystal box to put the molecule in + c = Crystal(1, 1, 1, "P1") + c.SetName("c60frame") + + # put a molecule inside the box + m = Molecule(c, "c60") + c.AddScatterer(m) + + # Create a dummy atom at the center. + m.AddAtom(0, 0, 0, None, "center") + + # Create the scattering power object for the carbon atoms + sp = ScatteringPowerAtom("C", "C") + c.AddScatteringPower(sp) + sp.SetBiso(0.25) + + # Add the other atoms. They will be named C1, C2, ..., C60. + for i, l in enumerate(c60xyz.strip().splitlines()): + x, y, z = map(float, l.split()) + m.AddAtom(x, y, z, sp, "C%i" % (i + 1)) + + return m + + +if __name__ == "__main__": + + main() + +# End of file diff --git a/docs/examples/parallel_refinement.py b/docs/examples/parallel_refinement.py new file mode 100644 index 0000000..ad93811 --- /dev/null +++ b/docs/examples/parallel_refinement.py @@ -0,0 +1,165 @@ +"""Example of a PDF refinement using diffpy.structure and PDFGenerator. + +This is example of fitting the fcc nickel structure to measured PDF +data. The purpose of this example is to demonstrate and describe the +classes in configuration options involved with setting up a fit in this +way. The main benefit of using SrFit for PDF refinement is the +flexibility of modifying the PDF profile function for specific needs, +adding restraints to a fit and the ability to simultaneously refine a +structure to PDF data and data from other sources. This example +demonstrates only the basic configuration. +""" + +import multiprocessing as mp +from pathlib import Path + +from scipy.optimize import leastsq + +from diffpy.cmipdf import PDFGenerator, PDFParser +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) +from diffpy.structure import Structure + + +def make_recipe(ciffile, datname): + """Create a fitting recipe for crystalline PDF data.""" + # The Profile + # This will be used to store the observed and calculated PDF profile. + profile = Profile() + + # Load data and add it to the Profile. Unlike in other examples, we use a + # class (PDFParser) to help us load the data. This class will read the data + # and relevant metadata from a two- to four-column data file generated + # with PDFGetX2 or PDFGetN. The metadata will be passed to the PDFGenerator + # when they are associated in the FitContribution, which saves some + # configuration steps. + parser = PDFParser() + parser.parse_file(datname) + profile.load_parsed_data(parser) + profile.set_calculation_range(xmax=20) + + # The ProfileGenerator + # The PDFGenerator is for configuring and calculating a PDF profile. Here, + # we want to refine a Structure object from diffpy.structure. We tell the + # PDFGenerator that with the 'set_structure' method. All other + # configuration options will be inferred from the metadata that is read by + # the PDFParser. + # In particular, this will set the scattering type (x-ray or neutron), the + # Qmax value, as well as initial values for the non-structural Parameters. + generator = PDFGenerator("G") + stru = Structure() + stru.read(ciffile) + generator.set_structure(stru) + + # The FitContribution + # Here we associate the Profile and ProfileGenerator, as has been done + # before. + contribution = FitContribution("nickel") + contribution.add_profile_generator(generator) + contribution.set_profile(profile, xname="r") + + # Make the FitRecipe and add the FitContribution. + recipe = FitRecipe() + recipe.add_contribution(contribution) + + # Configure the fit variables + + # The PDFGenerator class holds the ParameterSet associated with the + # Structure passed above in a data member named "phase". (We could have + # given the ParameterSet a name other than "phase" when we added it to the + # PDFGenerator.) The ParameterSet in this case is a StructureParameterSet, + # the documentation for which is found in the + # diffpy.cmistructure.diffpyparset module. + phase = generator.phase + + # We start by constraining the phase to the known space group. We could do + # this by hand, but there is a method in diffpy.cmistructure named + # 'constrain_as_space_group' for this purpose. The constraints will by + # default be applied to the sites, the lattice and to the ADPs. + # See the method documentation for more details. + # The 'constrain_as_space_group' method may create new + # Parameters, which it returns in a SpaceGroupParameters object. + from diffpy.cmistructure import constrain_as_space_group + + sgpars = constrain_as_space_group(phase, "Fm-3m") + + # The SpaceGroupParameters object returned by + # 'constrain_as_space_group' holds the free Parameters allowed by + # the space group constraints. Once a structure is constrained, + # we need (should) only use the Parameters + # provided in the SpaceGroupParameters, as the relevant structure + # Parameters are constrained to these. + # + # We know that the space group does not allow for any free sites because + # each atom is on a special position. There is one free (cubic) lattice + # parameter and one free (isotropic) ADP. We can access these Parameters in + # the xyzpars, latpars, and adppars members of the SpaceGroupParameters + # object. + for par in sgpars.latpars: + recipe.add_variable(par) + for par in sgpars.adppars: + recipe.add_variable(par, 0.005) + + # We now select non-structural parameters to refine. + # This controls the scaling of the PDF. + recipe.add_variable(generator.scale, 1) + # This is a peak-damping resolution term. + recipe.add_variable(generator.qdamp, 0.01) + # This is a vibrational correlation term that sharpens peaks at low-r. + recipe.add_variable(generator.delta2, 5) + + # Give the recipe away so it can be used! + return recipe + + +def refine_recipe(recipe): + """Helper function.""" + leastsq(recipe.residual, recipe.get_values()) + return recipe + + +if __name__ == "__main__": + + # Make the data and the recipe + ciffile = str(Path(__file__).parent / "data/ni.cif") + data = Path(__file__).parent / "data/ni-q27r100-neutron.gr" + + # sanity check + print("==== Rw before refinements ====") + recipe = make_recipe(ciffile, data) + recipe.clear_fit_hooks() + res = FitResults(recipe) + print(res.rw) + # Make the recipe + recipe_list = [] + for i in range(5): + recipe = make_recipe(ciffile, data) + recipe.clear_fit_hooks() + recipe_list.append(recipe) + + # Optimize + print("==== Rw: Sequential refinements ====") + for recipe in recipe_list: + recipe = refine_recipe(recipe) + res = FitResults(recipe) + print(res.rw) + + # Make the recipe + recipe_list = [] + for i in range(5): + recipe = make_recipe(ciffile, data) + recipe.clear_fit_hooks() + recipe_list.append(recipe) + + # Optimize + print("==== Rw: Parallel refinements ====") + n_process = 4 + with mp.Pool(n_process) as p: + rv = p.map(refine_recipe, recipe_list) + for recipe in rv: + res = FitResults(recipe) + print(res.rw) diff --git a/docs/examples/simplepdf.py b/docs/examples/simplepdf.py new file mode 100644 index 0000000..5a75c2b --- /dev/null +++ b/docs/examples/simplepdf.py @@ -0,0 +1,101 @@ +#!/usr/bin/env python +######################################################################## +# +# (c) 2010 The Trustees of Columbia University in the City of New York. +# (c) 2026 Contributors to diffpy.cmipdf. +# All rights reserved. +# +# File coded by: Chris Farrow and members of the diffpy community. +# +# Originally developed in diffpy.srfit by the DANSE Diffraction group and +# Simon J. L. Billinge. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst and LICENSE_DANSE.rst for license information. +# +######################################################################## +"""Example of a PDF using the PDFContribution helper class. + +This is example of fitting the fcc nickel structure to measured PDF +data. It uses the PDFContribution class to simplify fit setup. +""" + +from pathlib import Path + +from crystalpdf import scipyOptimize + +from diffpy.cmipdf import PDFContribution +from diffpy.srfit.fitbase import FitRecipe, FitResults +from diffpy.structure import Structure + +###### +# Example Code + + +def makeRecipe(ciffile, datname): + """Create a fitting recipe for crystalline PDF data.""" + # Work directly with a custom PDFContribution to load the data + contribution = PDFContribution("nickel") + contribution.load_data(datname) + contribution.set_calculation_range(xmin=1, xmax=20, dx=0.1) + + # and the phase + stru = Structure() + stru.read(str(ciffile)) + contribution.add_structure(stru, "nickel") + + # Make the FitRecipe and add the FitContribution. + recipe = FitRecipe() + recipe.add_contribution(contribution) + + # Configure the fit variables + phase = contribution.nickel.phase + + from diffpy.cmistructure import constrain_as_space_group + + sgpars = constrain_as_space_group(phase, "Fm-3m") + + for par in sgpars.latpars: + recipe.add_variable(par) + for par in sgpars.adppars: + recipe.add_variable(par, 0.005) + + recipe.add_variable(contribution.scale, 1) + recipe.add_variable(contribution.qdamp, 0.03, fixed=True) + recipe.add_variable(contribution.nickel.delta2, 5) + + # Give the recipe away so it can be used! + return recipe + + +plot_styles = { + "xlabel": r"$r (\AA)$", + "ylabel": r"$G (\AA^{-2})$", +} + + +if __name__ == "__main__": + + # Make the data and the recipe + ciffile = Path(__file__).parent / "data/ni.cif" + data = Path(__file__).parent / "data/ni-q27r100-neutron.gr" + + # Make the recipe + recipe = makeRecipe(ciffile, data) + + # Optimize + scipyOptimize(recipe) + # Save the file + recipe.nickel.savetxt("nickel_example.fit") + + # Generate, print and save the FitResults + res = FitResults(recipe) + res.print_results() + res.save_results("nickel_example.res") + + # Plot! + recipe.plot_recipe(**plot_styles) + +# End of file diff --git a/docs/examples/simplepdftwophase.py b/docs/examples/simplepdftwophase.py new file mode 100644 index 0000000..7a18b3b --- /dev/null +++ b/docs/examples/simplepdftwophase.py @@ -0,0 +1,144 @@ +#!/usr/bin/env python +######################################################################## +# +# (c) 2010 The Trustees of Columbia University in the City of New York. +# (c) 2026 Contributors to diffpy.cmipdf. +# All rights reserved. +# +# File coded by: Chris Farrow and members of the diffpy community. +# +# Originally developed in diffpy.srfit by the DANSE Diffraction group and +# Simon J. L. Billinge. +# +# See GitHub contributions for a more detailed list of contributors. +# https://github.com/diffpy/diffpy.cmipdf/graphs/contributors +# +# See LICENSE.rst and LICENSE_DANSE.rst for license information. +# +######################################################################## +"""Example of a simplified PDF refinement of two-phase structure.""" + +from pathlib import Path + +from crystalpdf import scipyOptimize +from pyobjcryst.crystal import create_crystal_from_cif + +from diffpy.cmipdf import PDFContribution +from diffpy.srfit.fitbase import FitRecipe, FitResults + +###### +# Example Code + + +def makeRecipe(niciffile, siciffile, datname): + """Create a fitting recipe for crystalline PDF data.""" + # Load data and add it to the profile + contribution = PDFContribution("nisi") + contribution.load_data(datname) + contribution.set_calculation_range(xmax=20) + + stru = create_crystal_from_cif(str(niciffile)) + contribution.add_structure(stru, "ni") + + stru = create_crystal_from_cif(str(siciffile)) + contribution.add_structure(stru, "si") + + # Make the FitRecipe and add the FitContribution. + recipe = FitRecipe() + recipe.add_contribution(contribution) + + # Configure the fit variables + # Start by configuring the scale factor and resolution factors. + # We want the sum of the phase scale factors to be 1. + recipe.create_new_variable("scale_ni", 0.1) + recipe.add_constraint(contribution.ni.scale, "scale_ni") + recipe.add_constraint(contribution.si.scale, "1 - scale_ni") + # We also want the resolution factor to be the same on each. This is done + # for free by the PDFContribution. We simply need to add it to the recipe. + recipe.add_variable(contribution.qdamp, 0.03) + + # Vary the global scale as well. + recipe.add_variable(contribution.scale, 1) + + # Now we can configure the structural parameters. Since we're using + # ObjCrystCrystalParSets, the space group constraints are automatically + # applied to each phase. We must selectively vary the free parameters. + # + # First the nickel parameters. + # Note that ni is the name of the PDFGenerator that was automatically + # created by the PDFContribution. We selected this name in add_structure + # above. + phase_ni = contribution.ni.phase + for par in phase_ni.sgpars: + recipe.add_variable(par, name=par.name + "_ni") + recipe.add_variable(contribution.ni.delta2, name="delta2_ni") + # Next the silicon parameters + phase_si = contribution.si.phase + for par in phase_si.sgpars: + recipe.add_variable(par, name=par.name + "_si") + recipe.add_variable(contribution.si.delta2, name="delta2_si") + + # We have prior information from the earlier examples so we'll use it here + # in the form of restraints. + # + # The nickel lattice parameter was measured to be 3.527. The uncertainty + # values are invalid for that measurement, since the data from which it is + # derived has no uncertainty. Thus, we will tell the recipe to scale the + # residual, which means that it will be weighted as much as the average + # data point during the fit. + recipe.add_soft_bounds( + "a_ni", lower_bound=3.527, upper_bound=3.527, scaled=True + ) + # Now we do the same with the delta2 and Biso parameters (remember that + # Biso = 8*pi**2*Uiso) + recipe.add_soft_bounds( + "delta2_ni", lower_bound=2.22, upper_bound=2.22, scaled=True + ) + recipe.add_soft_bounds( + "Biso_0_ni", lower_bound=0.454, upper_bound=0.454, scaled=True + ) + # + # We can do the same with the silicon values. We haven't done a thorough + # job of measuring the uncertainties in the results, so we'll scale these + # as well. + recipe.add_soft_bounds( + "a_si", lower_bound=5.430, upper_bound=5.430, scaled=True + ) + recipe.add_soft_bounds( + "delta2_si", lower_bound=3.54, upper_bound=3.54, scaled=True + ) + recipe.add_soft_bounds( + "Biso_0_si", lower_bound=0.645, upper_bound=0.645, scaled=True + ) + + # Give the recipe away so it can be used! + return recipe + + +plot_styles = { + "xlabel": r"$r (\AA)$", + "ylabel": r"$G (\AA^{-2})$", +} + + +if __name__ == "__main__": + + # Make the data and the recipe + niciffile = Path(__file__).parent / "data/ni.cif" + siciffile = Path(__file__).parent / "data/si.cif" + data = Path(__file__).parent / "data/si90ni10-q27r60-xray.gr" + + # Make the recipe + recipe = makeRecipe(niciffile, siciffile, data) + + # Optimize + scipyOptimize(recipe) + + # Generate and print the FitResults + res = FitResults(recipe) + res.print_results() + + # Plot! + recipe.plot_recipe(**plot_styles) + +# End of file diff --git a/docs/source/getting-started.rst b/docs/source/getting-started.rst deleted file mode 100644 index 3f47908..0000000 --- a/docs/source/getting-started.rst +++ /dev/null @@ -1,79 +0,0 @@ -:tocdepth: -1 - -.. index:: getting-started - -.. _getting-started: - -================ -Getting started -================ - -Here are some example templates provided to help you get started with writing your documentation. You can use these templates to create your own documentation. - -Reuse ``.rst`` files across multiple pages ------------------------------------------- - -Here is how you can reuse a reusable block of ``.rst`` files across multiple pages: - -.. include:: snippets/example-table.rst - -.. warning:: - - Ensure that the ``.rst`` file you are including is not too long. If it is too long, it may be better to split it into multiple files and include them separately. - -Refer to a specific section in the documentation ------------------------------------------------- - -You can use the ``ref`` tag to refer to a specific section in the documentation. For example, you can refer to the section below using the ``:ref:`` tag as shown :ref:`here `. - -.. note:: - - Please check the raw ``.rst`` file of this page to see the exact use of the ``:ref:`` tag. - -Embed your code snippets in the documentation ---------------------------------------------- - -Here is how you can write a block of code in the documentation. You can use the ``code-block`` directive to write a block of code in the documentation. For example, you can write a block of code as shown below: - -.. code-block:: bash - - # Create a new environment, without build dependencies (pure Python package) - conda create -n -env python=3.13 \ - --file requirements/tests.txt \ - --file requirements/conda.txt - - # Create a new environment, with build dependencies (non-pure Python package) - conda create -n -env python=3.13 \ - --file requirements/tests.txt \ - --file requirements/conda.txt \ - --file requirements/build.txt - - # Activate the environment - conda activate _env - - # Install your package locally - # `--no-deps` to NOT install packages again from `requirements.pip.txt` - pip install -e . --no-deps - - # Run pytest locally - pytest - - # ... run example tutorials - -.. _attach-image: - -Attach an image to the documentation ------------------------------------- - -Here is how you attach an image to the documentation. 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+35,6 @@ Table of contents .. toctree:: :maxdepth: 2 - getting-started Package API release license diff --git a/docs/source/snippets/example-table.rst b/docs/source/snippets/example-table.rst deleted file mode 100644 index 7c4c11d..0000000 --- a/docs/source/snippets/example-table.rst +++ /dev/null @@ -1,28 +0,0 @@ -.. list-table:: 5 levels of reusing/sharing code - :widths: 5 15 40 40 - :header-rows: 1 - - * - Level - - Name - - Scope - - How to setup - * - 1 - - ``function`` - - Reuse code in the single file. - - See Level 1 tutorial - * - 2 - - ``module`` - - Reuse code across files. - - See Level 2 tutorial - * - 3 - - ``workspace`` - - Reuse code across project folders. - - ``package create workspace`` - * - 4 - - ``system`` - - Reuse code across any files in the computer. - - ``package create system`` - * - 5 - - ``public`` - - Share code as publicly installable package. - - ``package create public`` diff --git a/news/pdf-tests-and-docs.rst b/news/pdf-tests-and-docs.rst new file mode 100644 index 0000000..56bb696 --- /dev/null +++ b/news/pdf-tests-and-docs.rst @@ -0,0 +1,23 @@ +**Added:** + +* Examples in ``docs/examples``, ported from the ``diffpy.srfit`` PDF examples: ``crystalpdf``, ``simplepdf``, ``parallel_refinement``, ``crystalpdfobjcryst``, ``crystalpdftwophase``, ``simplepdftwophase``, ``crystalpdftwodata``, ``crystalpdfall``, ``nppdfcrystal``, ``nppdfobjcryst`` and ``coreshellnp``. + +**Changed:** + +* Replace the placeholder description in the README with a description of the package. + +**Deprecated:** + +* + +**Removed:** + +* The scikit-package template pages (Getting started, the example table snippet and the logo) from the documentation. + +**Fixed:** + +* The README now gives the command-line program as ``diffpy-cmipdf``, which is its installed name, instead of ``diffpy.cmipdf``. + +**Security:** + +* diff --git a/tests/test_generators.py b/tests/test_generators.py index d7bacb2..5236006 100644 --- a/tests/test_generators.py +++ b/tests/test_generators.py @@ -6,7 +6,8 @@ from diffpy.cmipdf import DebyePDFGenerator, PDFGenerator from diffpy.cmistructure import constrain_as_space_group from diffpy.cmistructure.diffpyparset import DiffpyStructureParSet -from diffpy.srreal.pdfcalculator import PDFCalculator +from diffpy.srreal.pdfcalculator import DebyePDFCalculator, PDFCalculator +from diffpy.srreal.structureadapter import nosymmetry # set_scattering_type stores the radiation type used for the calculation. @@ -185,3 +186,63 @@ def test_generator_matches_calculator(ni_pdffit_structure): calculator.eval(ni_pdffit_structure) expected_pdf = calculator.pdf assert np.allclose(actual_pdf, expected_pdf) + + +# set_structure treats the structure as periodic for PDFGenerator, which +# models crystals, and as not periodic for DebyePDFGenerator, which models +# isolated scatterers such as nanoparticles and molecules. +@pytest.mark.parametrize( + "input_generator_class, expected_using_symmetry", + [ + # C1: A structure is set on a PDFGenerator without periodic. + # Expected: The phase uses symmetry. + (PDFGenerator, True), + # C2: A structure is set on a DebyePDFGenerator without periodic. + # Expected: The phase does not use symmetry. + (DebyePDFGenerator, False), + ], +) +def test_set_structure_default_periodic( + ni_pdffit_structure, input_generator_class, expected_using_symmetry +): + generator = input_generator_class() + generator.set_structure(ni_pdffit_structure) + actual_using_symmetry = generator.phase.using_symmetry() + assert actual_using_symmetry == expected_using_symmetry + + +def test_debye_generator_parameter_names(ni_pdffit_structure): + # C1: A structure is set on a DebyePDFGenerator. + # Expected: The generator holds the same calculator Parameters as a + # PDFGenerator. + generator = DebyePDFGenerator() + generator.set_structure(ni_pdffit_structure) + actual_parameter_names = [ + parameter.name + for parameter in generator.iterate_over_parameters(recurse=False) + ] + expected_parameter_names = ["delta1", "delta2", "qbroad", "scale", "qdamp"] + assert actual_parameter_names == expected_parameter_names + + +def test_debye_generator_matches_calculator(ni_pdffit_structure): + # C1: The generator computes the x-ray PDF of the Ni unit cell as an + # isolated cluster with qmax = 27 on r = 0.1, 0.2, ..., 9.9. + # Expected: The PDF equals the one from a DebyePDFCalculator with the + # same settings. + qmax = 27.0 + r = np.arange(0.1, 10, 0.1) + generator = DebyePDFGenerator() + generator.set_scattering_type("X") + generator.set_qmax(qmax) + generator.set_structure(ni_pdffit_structure) + actual_pdf = generator(r) + calculator = DebyePDFCalculator() + calculator.rstep = r[1] - r[0] + calculator.rmin = r[0] + calculator.rmax = r[-1] + 0.5 * calculator.rstep + calculator.qmax = qmax + calculator.scatteringfactortable = "X" + calculator.eval(nosymmetry(ni_pdffit_structure)) + expected_pdf = calculator.pdf + assert np.allclose(actual_pdf, expected_pdf) From dfbf8ca54f70895184e9b66c7fef7e98f36dd547 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 26 Oct 2026 17:43:08 -0400 Subject: [PATCH 4/4] docs: use snake_case names for the example helper functions The examples ported from srfit define makeRecipe, makeProfile, makeContribution, makeC60 and scipyOptimize. Rename them to make_recipe, make_profile, make_contribution, make_c60 and scipy_optimize, including the imports from crystalpdf and the comments that name them. All 11 examples still run with the same Rw. Co-Authored-By: Claude Opus 5.5 --- docs/examples/coreshellnp.py | 6 +++--- docs/examples/crystalpdf.py | 10 +++++----- docs/examples/crystalpdfall.py | 30 +++++++++++++++-------------- docs/examples/crystalpdfobjcryst.py | 8 ++++---- docs/examples/crystalpdftwodata.py | 8 ++++---- docs/examples/crystalpdftwophase.py | 8 ++++---- docs/examples/nppdfcrystal.py | 8 ++++---- docs/examples/nppdfobjcryst.py | 8 ++++---- docs/examples/simplepdf.py | 8 ++++---- docs/examples/simplepdftwophase.py | 8 ++++---- 10 files changed, 52 insertions(+), 50 deletions(-) diff --git a/docs/examples/coreshellnp.py b/docs/examples/coreshellnp.py index a74d40f..55e57ad 100644 --- a/docs/examples/coreshellnp.py +++ b/docs/examples/coreshellnp.py @@ -40,7 +40,7 @@ # Example Code -def makeRecipe(stru1, stru2, datname): +def make_recipe(stru1, stru2, datname): """Create a fitting recipe for crystalline PDF data.""" # The Profile profile = Profile() @@ -158,7 +158,7 @@ def main(): # Make the recipe stru1 = create_crystal_from_cif(str(cdsciffile)) stru2 = create_crystal_from_cif(str(znsciffile)) - recipe = makeRecipe(stru1, stru2, data) + recipe = make_recipe(stru1, stru2, data) from diffpy.srfit.fitbase.fithook import PlotFitHook recipe.push_fit_hook(PlotFitHook()) @@ -167,7 +167,7 @@ def main(): # Optimize - we do this in steps to help convergence recipe.fix("all") - # Start with the lattice parameters. In makeRecipe, these were tagged with + # Start with the lattice parameters. In make_recipe, these were tagged with # "lat". Here is how we use that. recipe.free("lat") leastsq(recipe.residual, recipe.values, maxfev=50) diff --git a/docs/examples/crystalpdf.py b/docs/examples/crystalpdf.py index 1af4088..bee69c4 100644 --- a/docs/examples/crystalpdf.py +++ b/docs/examples/crystalpdf.py @@ -43,7 +43,7 @@ # Example Code -def makeRecipe(ciffile, datname): +def make_recipe(ciffile, datname): """Create a fitting recipe for crystalline PDF data.""" # The Profile # This will be used to store the observed and calculated PDF profile. @@ -139,10 +139,10 @@ def makeRecipe(ciffile, datname): } -def scipyOptimize(recipe): +def scipy_optimize(recipe): """Optimize the recipe created above using scipy. - The FitRecipe we created in makeRecipe has a 'residual' method that + The FitRecipe we created in make_recipe has a 'residual' method that we can be minimized using a scipy optimizer. The details are described in the source. """ @@ -165,11 +165,11 @@ def scipyOptimize(recipe): data = Path(__file__).parent / "data/ni-q27r100-neutron.gr" # Make the recipe - recipe = makeRecipe(ciffile, data) + recipe = make_recipe(ciffile, data) recipe.fithooks[0].verbose = 3 # Optimize - scipyOptimize(recipe) + scipy_optimize(recipe) # Generate and print the FitResults res = FitResults(recipe) diff --git a/docs/examples/crystalpdfall.py b/docs/examples/crystalpdfall.py index ac86901..4c54f56 100644 --- a/docs/examples/crystalpdfall.py +++ b/docs/examples/crystalpdfall.py @@ -24,7 +24,7 @@ from pathlib import Path -from crystalpdf import scipyOptimize +from crystalpdf import scipy_optimize from pyobjcryst.crystal import create_crystal_from_cif from diffpy.cmipdf import PDFGenerator, PDFParser @@ -39,7 +39,7 @@ # Example Code -def makeProfile(datafile): +def make_profile(datafile): """Make an place data within a Profile.""" profile = Profile() parser = PDFParser() @@ -49,7 +49,7 @@ def makeProfile(datafile): return profile -def makeContribution(name, generator, profile): +def make_contribution(name, generator, profile): """Make a FitContribution and add a generator and profile.""" contribution = FitContribution(name) contribution.add_profile_generator(generator) @@ -57,16 +57,16 @@ def makeContribution(name, generator, profile): return contribution -def makeRecipe( +def make_recipe( ciffile_ni, ciffile_si, xdata_ni, ndata_ni, xdata_si, xdata_sini ): """Create a fitting recipe for crystalline PDF data.""" # The Profiles # We need a profile for each data set. - xprofile_ni = makeProfile(xdata_ni) - xprofile_si = makeProfile(xdata_si) - nprofile_ni = makeProfile(ndata_ni) - xprofile_sini = makeProfile(xdata_sini) + xprofile_ni = make_profile(xdata_ni) + xprofile_si = make_profile(xdata_si) + nprofile_ni = make_profile(ndata_ni) + xprofile_sini = make_profile(xdata_sini) # The ProfileGenerators # We create one for each phase and share the phases. @@ -91,10 +91,12 @@ def makeRecipe( # The FitContributions # We one of these for each data set. - xcontribution_ni = makeContribution("xnickel", xgenerator_ni, xprofile_ni) - xcontribution_si = makeContribution("xsilicon", xgenerator_si, xprofile_si) - ncontribution_ni = makeContribution("nnickel", ngenerator_ni, nprofile_ni) - xcontribution_sini = makeContribution( + xcontribution_ni = make_contribution("xnickel", xgenerator_ni, xprofile_ni) + xcontribution_si = make_contribution( + "xsilicon", xgenerator_si, xprofile_si + ) + ncontribution_ni = make_contribution("nnickel", ngenerator_ni, nprofile_ni) + xcontribution_sini = make_contribution( "xsini", xgenerator_sini_ni, xprofile_sini ) xcontribution_sini.add_profile_generator(xgenerator_sini_si) @@ -164,12 +166,12 @@ def makeRecipe( xdata_sini = Path(__file__).parent / "data/si90ni10-q27r60-xray.gr" # Make the recipe - recipe = makeRecipe( + recipe = make_recipe( ciffile_ni, ciffile_si, xdata_ni, ndata_ni, xdata_si, xdata_sini ) # Optimize - scipyOptimize(recipe) + scipy_optimize(recipe) # Generate and print the FitResults res = FitResults(recipe) diff --git a/docs/examples/crystalpdfobjcryst.py b/docs/examples/crystalpdfobjcryst.py index e03e2a5..5a51b35 100644 --- a/docs/examples/crystalpdfobjcryst.py +++ b/docs/examples/crystalpdfobjcryst.py @@ -25,7 +25,7 @@ from pathlib import Path -from crystalpdf import scipyOptimize +from crystalpdf import scipy_optimize from pyobjcryst.crystal import create_crystal_from_cif from diffpy.cmipdf import PDFGenerator, PDFParser @@ -40,7 +40,7 @@ # Example Code -def makeRecipe(ciffile, datname): +def make_recipe(ciffile, datname): """Create a fitting recipe for crystalline PDF data.""" # The Profile # This will be used to store the observed and calculated PDF profile. @@ -121,10 +121,10 @@ def makeRecipe(ciffile, datname): data = Path(__file__).parent / "data/si-q27r60-xray.gr" # Make the recipe - recipe = makeRecipe(ciffile, data) + recipe = make_recipe(ciffile, data) # Optimize - scipyOptimize(recipe) + scipy_optimize(recipe) # Generate and print the FitResults res = FitResults(recipe) diff --git a/docs/examples/crystalpdftwodata.py b/docs/examples/crystalpdftwodata.py index 7332651..62296d3 100644 --- a/docs/examples/crystalpdftwodata.py +++ b/docs/examples/crystalpdftwodata.py @@ -26,7 +26,7 @@ from pathlib import Path -from crystalpdf import scipyOptimize +from crystalpdf import scipy_optimize from pyobjcryst.crystal import create_crystal_from_cif from diffpy.cmipdf import PDFGenerator, PDFParser @@ -41,7 +41,7 @@ # Example Code -def makeRecipe(ciffile, xdatname, ndatname): +def make_recipe(ciffile, xdatname, ndatname): """Create a fitting recipe for crystalline PDF data.""" # The Profiles # We need a profile for each data set. This means that we will need two @@ -153,10 +153,10 @@ def makeRecipe(ciffile, xdatname, ndatname): ndata = Path(__file__).parent / "data/ni-q27r100-neutron.gr" # Make the recipe - recipe = makeRecipe(ciffile, xdata, ndata) + recipe = make_recipe(ciffile, xdata, ndata) # Optimize - scipyOptimize(recipe) + scipy_optimize(recipe) # Generate and print the FitResults res = FitResults(recipe) diff --git a/docs/examples/crystalpdftwophase.py b/docs/examples/crystalpdftwophase.py index 5cef0c7..1ec7a1c 100644 --- a/docs/examples/crystalpdftwophase.py +++ b/docs/examples/crystalpdftwophase.py @@ -26,7 +26,7 @@ from pathlib import Path -from crystalpdf import scipyOptimize +from crystalpdf import scipy_optimize from pyobjcryst.crystal import create_crystal_from_cif from diffpy.cmipdf import PDFGenerator, PDFParser @@ -41,7 +41,7 @@ # Example Code -def makeRecipe(niciffile, siciffile, datname): +def make_recipe(niciffile, siciffile, datname): """Create a fitting recipe for crystalline PDF data.""" # The Profile profile = Profile() @@ -170,10 +170,10 @@ def makeRecipe(niciffile, siciffile, datname): data = Path(__file__).parent / "data/si90ni10-q27r60-xray.gr" # Make the recipe - recipe = makeRecipe(niciffile, siciffile, data) + recipe = make_recipe(niciffile, siciffile, data) # Optimize - scipyOptimize(recipe) + scipy_optimize(recipe) # Generate and print the FitResults res = FitResults(recipe) diff --git a/docs/examples/nppdfcrystal.py b/docs/examples/nppdfcrystal.py index d821286..8ccb482 100644 --- a/docs/examples/nppdfcrystal.py +++ b/docs/examples/nppdfcrystal.py @@ -30,7 +30,7 @@ from pathlib import Path import matplotlib.pyplot as plt -from crystalpdf import scipyOptimize +from crystalpdf import scipy_optimize from pyobjcryst.crystal import create_crystal_from_cif from diffpy.cmipdf import PDFGenerator, PDFParser @@ -42,7 +42,7 @@ ) -def makeRecipe(ciffile, grdata): +def make_recipe(ciffile, grdata): """Make a recipe to model a crystal-like nanoparticle PDF.""" # Set up a PDF fit as has been done in other examples. pdfprofile = Profile() @@ -118,8 +118,8 @@ def plot_results(recipe): ciffile = Path(__file__).parent / "data/pb.cif" grdata = Path(__file__).parent / "data/pb_100_qmin1.gr" - recipe = makeRecipe(ciffile, grdata) - scipyOptimize(recipe) + recipe = make_recipe(ciffile, grdata) + scipy_optimize(recipe) res = FitResults(recipe) res.print_results() diff --git a/docs/examples/nppdfobjcryst.py b/docs/examples/nppdfobjcryst.py index a9b86fd..1870b07 100644 --- a/docs/examples/nppdfobjcryst.py +++ b/docs/examples/nppdfobjcryst.py @@ -36,7 +36,7 @@ # Example Code -def makeRecipe(molecule, datname): +def make_recipe(molecule, datname): """Create a recipe that uses the DebyePDFGenerator.""" # The Profile profile = Profile() @@ -119,9 +119,9 @@ def makeRecipe(molecule, datname): def main(): - molecule = makeC60() + molecule = make_c60() # Make the data and the recipe - recipe = makeRecipe(molecule, Path(__file__).parent / "data/C60.gr") + recipe = make_recipe(molecule, Path(__file__).parent / "data/C60.gr") # Tell the fithook that we want very verbose output. recipe.fithooks[0].verbose = 3 @@ -204,7 +204,7 @@ def main(): """ -def makeC60(): +def make_c60(): """Make the C60 molecule using pyobjcryst.""" from pyobjcryst.crystal import Crystal from pyobjcryst.molecule import Molecule diff --git a/docs/examples/simplepdf.py b/docs/examples/simplepdf.py index 5a75c2b..12bc4a7 100644 --- a/docs/examples/simplepdf.py +++ b/docs/examples/simplepdf.py @@ -24,7 +24,7 @@ from pathlib import Path -from crystalpdf import scipyOptimize +from crystalpdf import scipy_optimize from diffpy.cmipdf import PDFContribution from diffpy.srfit.fitbase import FitRecipe, FitResults @@ -34,7 +34,7 @@ # Example Code -def makeRecipe(ciffile, datname): +def make_recipe(ciffile, datname): """Create a fitting recipe for crystalline PDF data.""" # Work directly with a custom PDFContribution to load the data contribution = PDFContribution("nickel") @@ -83,10 +83,10 @@ def makeRecipe(ciffile, datname): data = Path(__file__).parent / "data/ni-q27r100-neutron.gr" # Make the recipe - recipe = makeRecipe(ciffile, data) + recipe = make_recipe(ciffile, data) # Optimize - scipyOptimize(recipe) + scipy_optimize(recipe) # Save the file recipe.nickel.savetxt("nickel_example.fit") diff --git a/docs/examples/simplepdftwophase.py b/docs/examples/simplepdftwophase.py index 7a18b3b..355a790 100644 --- a/docs/examples/simplepdftwophase.py +++ b/docs/examples/simplepdftwophase.py @@ -20,7 +20,7 @@ from pathlib import Path -from crystalpdf import scipyOptimize +from crystalpdf import scipy_optimize from pyobjcryst.crystal import create_crystal_from_cif from diffpy.cmipdf import PDFContribution @@ -30,7 +30,7 @@ # Example Code -def makeRecipe(niciffile, siciffile, datname): +def make_recipe(niciffile, siciffile, datname): """Create a fitting recipe for crystalline PDF data.""" # Load data and add it to the profile contribution = PDFContribution("nisi") @@ -129,10 +129,10 @@ def makeRecipe(niciffile, siciffile, datname): data = Path(__file__).parent / "data/si90ni10-q27r60-xray.gr" # Make the recipe - recipe = makeRecipe(niciffile, siciffile, data) + recipe = make_recipe(niciffile, siciffile, data) # Optimize - scipyOptimize(recipe) + scipy_optimize(recipe) # Generate and print the FitResults res = FitResults(recipe)