diff --git a/.github/ISSUE_TEMPLATE/new_pack_proposal.md b/.github/ISSUE_TEMPLATE/new_pack_proposal.md new file mode 100644 index 0000000..3d4328d --- /dev/null +++ b/.github/ISSUE_TEMPLATE/new_pack_proposal.md @@ -0,0 +1,37 @@ +--- +name: New Pack Proposal +about: Interested in contributing a new pack? Follow the instructions here! +title: "feat: add `` to `diffpy.cmi`" +labels: "" +assignees: "" +--- + +## Pack description + + + +## Pack submission checklist + +- [ ] Fork and clone this repository and cd to the top level by running `cd diffpy.cmi`. +- [ ] Create a requirements file by running `touch requirements/packs/.txt`. List all dependencies for your pack. +- [ ] (OPTIONAL) Create a directory to place your examples, if applicable, by running `mkdir docs/examples//`. +- [ ] (OPTIONAL) Copy your example scripts and data under the directory you just made. If you have multiple examples, house them under their own separate directory (i.e. `...//example1` and `...//example2`). +- [ ] List your pack and its dependencies under `docs/source/available-packs.rst` using the same format as the other packs. In this same file, add a description of your pack (1-2 sentences is recommended). +- [ ] Give yourself credit by listing your name and contributors to the pack you've created! + +## Local testing + +- [ ] Test to make sure the addition of your new pack worked by first creating a new environment and installing from source. Do this by running the following commands: + +``` +conda create -n testcmi-env diffpy.cmi +conda activate testcmi-env +pip install -e . +cmi install docs tests +``` + +- [ ] Run `cmi info` to see if your pack and any examples you may have added are listed there. +- [ ] Build and open the docs with the command `cd docs && make html && open build/html/index.html`. Navigate around the docs to make sure everything looks okay. +- [ ] Lastly, install your pack with `cmi install `. + +When the above items are complete, make a pull request (PR) with the changes, referencing this issue in the PR (i.e. "closes #issue-number"). diff --git a/.github/ISSUE_TEMPLATE/new_profile_proposal.md b/.github/ISSUE_TEMPLATE/new_profile_proposal.md new file mode 100644 index 0000000..a6e879d --- /dev/null +++ b/.github/ISSUE_TEMPLATE/new_profile_proposal.md @@ -0,0 +1,31 @@ +--- +name: New Profile Proposal +about: Interested in contributing a new profile? Follow the instructions here! +title: "feat: add `` to `diffpy.cmi`" +labels: "" +assignees: "" +--- + +## Profile submission checklist + +- [ ] Fork and clone this repository and cd to the top level by running `cd diffpy.cmi`. +- [ ] Create a requirements file by running `touch requirements/profiles/.yml`. List all packs used in this profile under the header `packs:` in a bulleted list. All additional packages used (if any) should be listed under `extras:` in a similar fashion (see [this file](https://github.com/diffpy/diffpy.cmi/blob/main/requirements/profiles/all.yml) for reference). If no additional packages are required, add the `extras:` header but leave the entries empty. +- [ ] List your profile and its dependencies under `docs/source/available-profiles.rst` using the same format as the other profiles. In this same file, add a description of your profile (1-2 sentences is recommended). +- [ ] Give yourself credit by listing your name and contributors to the profile you've created! + +## Local testing + +- [ ] Test to make sure the addition of your new profile worked by first creating a new environment and installing from source. Do this by running the following commands: + +``` +conda create -n testcmi-env diffpy.cmi +conda activate testcmi-env +pip install -e . +cmi install docs tests +``` + +- [ ] Run `cmi info` to see if your profile is listed there. +- [ ] Build and open the docs with the command `cd docs && make html && open build/html/index.html`. Navigate around the docs to make sure everything looks okay. +- [ ] Lastly, install your profile with `cmi install `. + +When the above items are complete, make a pull request (PR) with the changes, referencing this issue in the PR (i.e. "closes #issue-number"). diff --git a/.github/ISSUE_TEMPLATE/release_checklist.md b/.github/ISSUE_TEMPLATE/release_checklist.md index 6107962..5be9636 100644 --- a/.github/ISSUE_TEMPLATE/release_checklist.md +++ b/.github/ISSUE_TEMPLATE/release_checklist.md @@ -6,6 +6,10 @@ labels: "release" assignees: "" --- +### Run diffpy.cmi example scripts + +- [ ] Manually trigger the `validate-examples.yml` workflow to run all example scripts. + ### PyPI/GitHub rc-release preparation checklist: - [ ] All PRs/issues attached to the release are merged. 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 8d863f3..9a70e7d 100644 --- a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml +++ b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml @@ -21,9 +21,11 @@ jobs: set -Eeuo pipefail echo "Test cmds" cmi -h + cmi info + cmi info packs + cmi info profiles + cmi info examples cmi env - cmi pack list - cmi profile list cmi install plotting if [ "${RUNNER_OS}" != "Windows" ]; then conda list | grep -i ipympl diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml index e8ef0fc..4ac6831 100644 --- a/.github/workflows/tests-on-pr.yml +++ b/.github/workflows/tests-on-pr.yml @@ -15,9 +15,11 @@ jobs: set -Eeuo pipefail echo "Test cmds" cmi -h + cmi info + cmi info packs + cmi info profiles + cmi info examples cmi env - cmi pack list - cmi profile list cmi install plotting if [ "${RUNNER_OS}" != "Windows" ]; then conda list | grep -i ipympl diff --git a/.github/workflows/validate-examples.yml b/.github/workflows/validate-examples.yml new file mode 100644 index 0000000..2ccf311 --- /dev/null +++ b/.github/workflows/validate-examples.yml @@ -0,0 +1,52 @@ +name: Validate Examples + +on: + workflow_dispatch: + +jobs: + validate-examples: + defaults: + run: + shell: bash -l {0} + + runs-on: ubuntu-latest + + steps: + - name: Check out repository + uses: actions/checkout@v4 + + - name: Initialize miniconda + uses: conda-incubator/setup-miniconda@v3 + with: + activate-environment: test + channels: conda-forge + auto-update-conda: true + auto-activate-base: false + python-version: 3.13 + + - name: Conda config + run: >- + conda config --set always_yes yes + --set changeps1 no + + - name: Install dependencies + run: | + conda install --file requirements/conda.txt + conda install --file requirements/tests.txt + + if [ -d requirements/packs ]; then + for f in requirements/packs/*.txt; do + if [ -f "$f" ]; then + echo "Installing dependencies from $f" + conda install --file "$f" + fi + done + fi + + python -m pip install . --no-deps + + - name: Run example scripts + run: | + set -Eeuo pipefail + echo "Running example scripts" + pytest validators/validate_examples.py --cov diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 7ce36bd..baa6442 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -4,6 +4,45 @@ Release notes .. current developments +3.1.1 +===== + +**Added:** + +* Add test for ``copy_examples``. +* Added ``print_info`` function. +* Add workflow to run ``examples/validate_examples.py`` manually. +* Add modules ``cli``, ``conda``, ``installer``, ``log``, ``packsmanager``, ``profilesmanager``. +* Add cmi cli commands for managing/installing profiles and packs; example and manual commands. +* Add `all.yml` for profile installation demonstration. +* Add `_tests.yml` profile for profile post-steps demonstration. +* Add test for building examples dict. +* Add tests that run PDF example scripts +* Add example for installing pdf pack and add example scripts. +* Add line fitting example. +* Add functionality for copying examples. +* Add temp dir fixture for testing. +* Add BG stylesheets for plotting. +* Add tutorial on `linefit` to documentation. +* Add installation instructions for packs. +* Add diffpy.cmi as entrypoint. +* Added ``print_profiles`` function. +* Add comprehensive documentation highlighting new cli changes. + +**Changed:** + +* Changed workflow so that ``validate_examples.py`` is ran only on manual triggers. +* Update names to skpkg standard. +* Change requirements dir for packs and profiles management. +* Change example dict build process. +* Changed the cli syntax. +* change examples directory structure to insert the name of the ``pack" that the examples exemplify. + +**Fixed:** + +* Fixed how paths are handled in tests for different operating systems. + + 0.0.1 ===== diff --git a/MANIFEST.in b/MANIFEST.in index f1a78ee..0f89fb7 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -4,6 +4,9 @@ graft requirements include AUTHORS.rst LICENSE*.rst README.rst +# include examples inside the package +recursive-include docs/examples * + # Exclude all bytecode files and __pycache__ directories global-exclude *.py[cod] # Exclude all .pyc, .pyo, and .pyd files. global-exclude .DS_Store # Exclude Mac filesystem artifacts. diff --git a/docs/examples/core/linefit/03-SrFit-demo-constraints-restraints.ipynb b/docs/examples/core/linefit/03-SrFit-demo-constraints-restraints.ipynb new file mode 100644 index 0000000..ba0b178 --- /dev/null +++ b/docs/examples/core/linefit/03-SrFit-demo-constraints-restraints.ipynb @@ -0,0 +1,521 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# SrFit example for a simple linear fit to a noisy data." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Simulate linear data with some random Gaussian noise and plot the generated \"observed\" data (xobs, yobs)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "%matplotlib inline\n", + "from matplotlib.pyplot import plot, title\n", + "\n", + "import numpy as np\n", + "xobs = np.arange(-10, 10.1)\n", + "dyobs = 0.3 * np.ones_like(xobs)\n", + "yobs = 0.5 * xobs + 3 + dyobs * np.random.randn(xobs.size)\n", + "plot(xobs, yobs, 'x')\n", + "title('y = 0.5*x + 3 generated with a normal noise at sigma=0.3');" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We are going to define a line fitting regression using SrFit.\n", + "At first we create a SrFit Profile object that holds the observed data." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from diffpy.srfit.fitbase import Profile\n", + "linedata = Profile()\n", + "linedata.setObservedProfile(xobs, yobs, dyobs)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The second step is to create a FitContribution object, which associates observed profile with a mathematical model for the dependent variable." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from diffpy.srfit.fitbase import FitContribution\n", + "linefit = FitContribution('linefit')\n", + "linefit.setProfile(linedata)\n", + "linefit.setEquation(\"A * x + B\")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + " SrFit objects can be examined by calling their **show()** function. SrFit\n", + " parses the model equation and finds two parameters A, B at independent\n", + " variable x. The values of parameters A, B are at this stage undefined.\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "linefit.show()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We can set A and B to some specific values and calculate model\n", + "observations. The x and y attributes of the FitContribution are \n", + "the observed values, which may be re-sampled or truncated to a shorter \n", + "fitting range." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "linefit.A\n", + "linefit.A = 3\n", + "linefit.B = 5\n", + "print(linefit.A, linefit.A.value)\n", + "print(linefit.B, linefit.B.value)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "`linefit.evaluate()` returns the modeled values and `linefit.residual()`,\n", + "the difference between observed and modeled data scaled by estimated\n", + "standard deviations." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "print(\"linefit.evaluate() =\", linefit.evaluate())\n", + "print(\"linefit.residual() =\", linefit.residual())\n", + "plot(xobs, yobs, 'x', linedata.x, linefit.evaluate(), '-')\n", + "title('Line simulated at A=3, B=5')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + " We want to find the optimum model parameters that fit the simulated curve\n", + " to the observations. This is done by associating FitContribution with\n", + " a FitRecipe object. FitRecipe can manage multiple fit contributions and\n", + " optimize all models to fit their respective profiles." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from diffpy.srfit.fitbase import FitRecipe\n", + "rec = FitRecipe()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The `clearFitHooks()` function suppresses printout of iteration numbers. The `addContribution()` function includes the specified FitContribution in the FitRecipe, which acts as a top-level manager of all associated fits. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "rec.clearFitHooks()\n", + "rec.addContribution(linefit)\n", + "rec.show()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + " FitContributions may have many parameters. We need to tell the recipe\n", + " which of them should be controlled and potentially optimized in a fit." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "rec.addVar(rec.linefit.A)\n", + "rec.addVar(rec.linefit.B)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + " The call of the addVar function also created two attributes A and B for the rec object,\n", + " which link to the A and B parameters of the linefit contribution.\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "print(\"rec.A =\", rec.A)\n", + "print(\"rec.A.value =\", rec.A.value)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + " The names of the declared variables are stored in the `rec.names` attribute\n", + " and the corresponding values in `rec.values`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "print(\"rec.values =\", rec.values)\n", + "print(\"rec.names =\", rec.names)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + " Finally the recipe objects provides a residual() function to calculate\n", + " the difference between the observed and simulated values. The residual\n", + " function can accept a list of new variable values in the same order as\n", + " rec.names." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "print(\"rec.residual() =\", rec.residual())\n", + "print(\"rec.residual([2, 4]) =\", rec.residual([2, 4]))" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The FitRecipe.residual function can be directly used with the scipy\n", + "leastsq function for minimizing a sum of squares." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from scipy.optimize import leastsq\n", + "leastsq(rec.residual, rec.values)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + " Recipe variables and the linked line-function parameters are set to the\n", + " new optimized values." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "print(rec.names, \"-->\", rec.values)\n", + "linefit.show()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + " The calculated function is available in the `ycalc` attribute of the profile.\n", + " It can be also accessed from the `linefit` contribution attribute of the\n", + " recipe as `rec.linefit.profile.ycalc`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "plot(linedata.x, linedata.y, 'x', linedata.x, linedata.ycalc, '-')\n", + "title('Line fit using the leastsq least-squares optimizer');" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The `FitRecipe.scalarResidual()` function returns the sum of squares and can\n", + "be used with a minimizer that requires a scalar function:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from scipy.optimize import fmin\n", + "fmin(rec.scalarResidual, [1, 1])\n", + "print(rec.names, \"-->\", rec.values)\n", + "plot(linedata.x, linedata.y, 'x', linedata.x, linedata.ycalc, '-')\n", + "title('Line fit using the fmin scalar optimizer');" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "For a converged fit recipe, the details of the fit can be extracted\n", + " with the FitResults class." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from diffpy.srfit.fitbase import FitResults\n", + "res = FitResults(rec)\n", + "print(res)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Variables defined in the recipe can be fixed to a constant value." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "rec.fix(B=0)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The fixed variables can be checked using the \"fixednames\" and\n", + " \"fixedvalues\" attributes of a recipe." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "print(\"free:\", rec.names, \"-->\", rec.names)\n", + "print(\"fixed:\", rec.fixednames, \"-->\", rec.fixedvalues)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The fit can be rerun with a constant variable B." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "leastsq(rec.residual, rec.values)\n", + "print(FitResults(rec))\n", + "plot(linedata.x, linedata.y, 'x', linedata.x, linedata.ycalc, '-')\n", + "title('Line fit for variable B fixed to B=0');" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Fixed variables may be released with the `free()` function.\n", + " Calling it as `free(\"all\")` releases all fixed variables." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "rec.free('all')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Variables may be constrained to a result of an expression." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "rec.constrain(rec.A, \"2 * B\")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Perform linear fit where the slope value must be two times the offset." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "leastsq(rec.residual, rec.values)\n", + "print(FitResults(rec))\n", + "plot(linedata.x, linedata.y, 'x', linedata.x, linedata.ycalc, '-')\n", + "title('Line fit for variable A constrained to A = 2*B');" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Constraint expressions can be removed by calling the unconstrain function." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "rec.unconstrain(rec.A)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + " Variables may be restrained to a specific range. Here \"ub\" is the upper\n", + " boundary and \"sig\" acts as a standard deviation for ((x - ub)/sig)**2\n", + " penalty function." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "arst = rec.restrain(rec.A, ub=0.2, sig=0.001)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Perform fit with the line slope restrained to a maximum value of 0.2:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "leastsq(rec.residual, rec.values)\n", + "print(FitResults(rec))\n", + "plot(linedata.x, linedata.y, 'x', linedata.x, linedata.ycalc, '-')\n", + "title('Line fit with A restrained to an upper bound of 0.2');" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "cmi", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.13.5" + } + }, + "nbformat": 4, + "nbformat_minor": 1 +} diff --git a/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py b/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py new file mode 100644 index 0000000..4e4a651 --- /dev/null +++ b/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py @@ -0,0 +1,140 @@ +import matplotlib.pyplot as plt +import numpy as np +from matplotlib.pyplot import plot, title +from scipy.optimize import fmin, leastsq + +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) + + +def main(): + # ---------------------------------------------------------------------- + # Generate synthetic noisy data: y = 0.5 * x + 3 + noise + # ---------------------------------------------------------------------- + xobs = np.arange(-10, 10.1) + dyobs = 0.3 * np.ones_like(xobs) + yobs = 0.5 * xobs + 3 + dyobs * np.random.randn(xobs.size) + + plot(xobs, yobs, "x") + title("y = 0.5*x + 3 with Gaussian noise (σ=0.3)") + plt.show() + # ---------------------------------------------------------------------- + # Create a Profile object to hold the data + # ---------------------------------------------------------------------- + linedata = Profile() + linedata.setObservedProfile(xobs, yobs, dyobs) + + # ---------------------------------------------------------------------- + # Define a FitContribution: linear model A*x + B + # ---------------------------------------------------------------------- + linefit = FitContribution("linefit") + linefit.setProfile(linedata) + linefit.setEquation("A * x + B") + + linefit.show() + + # Assign initial guesses for parameters + linefit.A = 3 + linefit.B = 5 + print("Initial A:", linefit.A, "value:", linefit.A.value) + print("Initial B:", linefit.B, "value:", linefit.B.value) + + # Evaluate model with initial parameters + print("linefit.evaluate() =", linefit.evaluate()) + print("linefit.residual() =", linefit.residual()) + + plot(xobs, yobs, "x", linedata.x, linefit.evaluate(), "-") + title("Line simulated at A=3, B=5") + plt.show() + + # ---------------------------------------------------------------------- + # Create a FitRecipe to manage fitting + # ---------------------------------------------------------------------- + rec = FitRecipe() + rec.clearFitHooks() + rec.addContribution(linefit) + rec.show() + + # Add variables to be refined + rec.addVar(rec.linefit.A) + rec.addVar(rec.linefit.B) + + print("rec.A =", rec.A) + print("rec.A.value =", rec.A.value) + print("rec.values =", rec.values) + print("rec.names =", rec.names) + print("rec.residual() =", rec.residual()) + print("rec.residual([2, 4]) =", rec.residual([2, 4])) + + # ---------------------------------------------------------------------- + # Fit using least squares optimizer + # ---------------------------------------------------------------------- + leastsq(rec.residual, rec.values) + print("After leastsq:", rec.names, "-->", rec.values) + linefit.show() + + plot(linedata.x, linedata.y, "x", linedata.x, linedata.ycalc, "-") + title("Line fit using leastsq optimizer") + plt.show() + + # ---------------------------------------------------------------------- + # Fit using scalar optimizer (fmin) + # ---------------------------------------------------------------------- + fmin(rec.scalarResidual, [1, 1]) + print("After fmin:", rec.names, "-->", rec.values) + + plot(linedata.x, linedata.y, "x", linedata.x, linedata.ycalc, "-") + title("Line fit using fmin optimizer") + plt.show() + + # Display fit results + res = FitResults(rec) + print(res) + + # ---------------------------------------------------------------------- + # Example: Fixing a parameter + # ---------------------------------------------------------------------- + rec.fix(B=0) + print("Free:", rec.names, "-->", rec.values) + print("Fixed:", rec.fixednames, "-->", rec.fixedvalues) + + leastsq(rec.residual, rec.values) + print("Fit with B fixed to 0:", FitResults(rec)) + + plot(linedata.x, linedata.y, "x", linedata.x, linedata.ycalc, "-") + title("Line fit with B fixed at 0") + plt.show() + + rec.free("all") + + # ---------------------------------------------------------------------- + # Example: Adding a constraint (A = 2*B) + # ---------------------------------------------------------------------- + rec.constrain(rec.A, "2 * B") + leastsq(rec.residual, rec.values) + print("Fit with A constrained to 2*B:", FitResults(rec)) + + plot(linedata.x, linedata.y, "x", linedata.x, linedata.ycalc, "-") + title("Line fit with constraint A=2*B") + plt.show() + + rec.unconstrain(rec.A) + + # ---------------------------------------------------------------------- + # Example: Adding a restraint (A close to <= 0.2 with penalty) + # ---------------------------------------------------------------------- + rec.restrain(rec.A, ub=0.2, sig=0.001) + leastsq(rec.residual, rec.values) + print("Fit with A restrained to ub=0.2:", FitResults(rec)) + + plot(linedata.x, linedata.y, "x", linedata.x, linedata.ycalc, "-") + title("Line fit with restraint on A (ub=0.2)") + plt.show() + + +if __name__ == "__main__": + main() diff --git a/docs/source/data/Ni.cif b/docs/examples/pdf/ch03NiModelling/data/Ni.cif similarity index 100% rename from docs/source/data/Ni.cif rename to docs/examples/pdf/ch03NiModelling/data/Ni.cif diff --git a/docs/source/data/Ni.gr b/docs/examples/pdf/ch03NiModelling/data/Ni.gr similarity index 100% rename from docs/source/data/Ni.gr rename to docs/examples/pdf/ch03NiModelling/data/Ni.gr diff --git a/docs/examples/pdf/ch03NiModelling/data/Pt-nanoparticles.gr b/docs/examples/pdf/ch03NiModelling/data/Pt-nanoparticles.gr new file mode 100644 index 0000000..2378e2e --- /dev/null +++ b/docs/examples/pdf/ch03NiModelling/data/Pt-nanoparticles.gr @@ -0,0 +1,6022 @@ +# xPDFsuite 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0.0117224 +59.97 0.0114751 +59.98 0.0107819 +59.99 0.00969845 +60 0.00829913 diff --git a/docs/examples/pdf/ch03NiModelling/data/Pt.cif b/docs/examples/pdf/ch03NiModelling/data/Pt.cif new file mode 100644 index 0000000..481fa5d --- /dev/null +++ b/docs/examples/pdf/ch03NiModelling/data/Pt.cif @@ -0,0 +1,232 @@ +data_52250-ICSD +_audit_creation_method 'generated by CrystalMaker 9.0.3' +_publ_section_comment +; +ICSD code: 52250 + + +Systematic name: Platinum + +Structural formula: Pt + +Chemical formula (sum): Pt1 + + +Crystal structure data from: Owen, E.A., Yates, E.L. Precision measuremen +ts of crystal parameters. + +; +_cell_length_a 3.9237(3) +_cell_length_b 3.9237(0) +_cell_length_c 3.9237(0) +_cell_angle_alpha 90.0000(0) +_cell_angle_beta 90.0000(0) +_cell_angle_gamma 90.0000(0) + +_symmetry_space_group_name_H-M 'F m -3 m' +_symmetry_Int_Tables_number 225 +_symmetry_cell_setting cubic +loop_ +_symmetry_equiv_pos_as_xyz +'+x,+y,+z' +'+x,1/2+y,1/2+z' +'1/2+x,1/2+y,+z' +'1/2+x,+y,1/2+z' +'+z,+x,+y' +'+z,1/2+x,1/2+y' +'1/2+z,1/2+x,+y' +'1/2+z,+x,1/2+y' +'+y,+z,+x' +'+y,1/2+z,1/2+x' +'1/2+y,1/2+z,+x' +'1/2+y,+z,1/2+x' +'+x,+y,-z' +'+x,1/2+y,1/2-z' +'1/2+x,1/2+y,-z' +'1/2+x,+y,1/2-z' +'+z,+x,-y' +'+z,1/2+x,1/2-y' +'1/2+z,1/2+x,-y' +'1/2+z,+x,1/2-y' +'+y,+z,-x' +'+y,1/2+z,1/2-x' +'1/2+y,1/2+z,-x' +'1/2+y,+z,1/2-x' +'-x,+y,+z' +'-x,1/2+y,1/2+z' +'1/2-x,1/2+y,+z' +'1/2-x,+y,1/2+z' +'-z,+x,+y' +'-z,1/2+x,1/2+y' +'1/2-z,1/2+x,+y' +'1/2-z,+x,1/2+y' +'-y,+z,+x' +'-y,1/2+z,1/2+x' +'1/2-y,1/2+z,+x' +'1/2-y,+z,1/2+x' +'-x,+y,-z' +'-x,1/2+y,1/2-z' +'1/2-x,1/2+y,-z' +'1/2-x,+y,1/2-z' +'-z,+x,-y' +'-z,1/2+x,1/2-y' +'1/2-z,1/2+x,-y' +'1/2-z,+x,1/2-y' +'-y,+z,-x' +'-y,1/2+z,1/2-x' +'1/2-y,1/2+z,-x' +'1/2-y,+z,1/2-x' +'+y,+x,+z' +'+y,1/2+x,1/2+z' +'1/2+y,1/2+x,+z' +'1/2+y,+x,1/2+z' +'+x,+z,+y' +'+x,1/2+z,1/2+y' +'1/2+x,1/2+z,+y' +'1/2+x,+z,1/2+y' +'+z,+y,+x' +'+z,1/2+y,1/2+x' +'1/2+z,1/2+y,+x' +'1/2+z,+y,1/2+x' +'+y,+x,-z' +'+y,1/2+x,1/2-z' +'1/2+y,1/2+x,-z' +'1/2+y,+x,1/2-z' +'+x,+z,-y' +'+x,1/2+z,1/2-y' +'1/2+x,1/2+z,-y' +'1/2+x,+z,1/2-y' +'+z,+y,-x' +'+z,1/2+y,1/2-x' +'1/2+z,1/2+y,-x' +'1/2+z,+y,1/2-x' +'+y,-x,+z' +'+y,1/2-x,1/2+z' +'1/2+y,1/2-x,+z' +'1/2+y,-x,1/2+z' +'+x,-z,+y' +'+x,1/2-z,1/2+y' +'1/2+x,1/2-z,+y' +'1/2+x,-z,1/2+y' +'+z,-y,+x' +'+z,1/2-y,1/2+x' +'1/2+z,1/2-y,+x' +'1/2+z,-y,1/2+x' +'+y,-x,-z' +'+y,1/2-x,1/2-z' +'1/2+y,1/2-x,-z' +'1/2+y,-x,1/2-z' +'+x,-z,-y' +'+x,1/2-z,1/2-y' +'1/2+x,1/2-z,-y' +'1/2+x,-z,1/2-y' +'+z,-y,-x' +'+z,1/2-y,1/2-x' +'1/2+z,1/2-y,-x' +'1/2+z,-y,1/2-x' +'-x,-y,-z' +'-x,1/2-y,1/2-z' +'1/2-x,1/2-y,-z' +'1/2-x,-y,1/2-z' +'-z,-x,-y' +'-z,1/2-x,1/2-y' +'1/2-z,1/2-x,-y' +'1/2-z,-x,1/2-y' +'-y,-z,-x' +'-y,1/2-z,1/2-x' +'1/2-y,1/2-z,-x' +'1/2-y,-z,1/2-x' +'-x,-y,+z' +'-x,1/2-y,1/2+z' +'1/2-x,1/2-y,+z' +'1/2-x,-y,1/2+z' +'-z,-x,+y' +'-z,1/2-x,1/2+y' +'1/2-z,1/2-x,+y' +'1/2-z,-x,1/2+y' +'-y,-z,+x' +'-y,1/2-z,1/2+x' +'1/2-y,1/2-z,+x' +'1/2-y,-z,1/2+x' +'+x,-y,-z' +'+x,1/2-y,1/2-z' +'1/2+x,1/2-y,-z' +'1/2+x,-y,1/2-z' +'+z,-x,-y' +'+z,1/2-x,1/2-y' +'1/2+z,1/2-x,-y' +'1/2+z,-x,1/2-y' +'+y,-z,-x' +'+y,1/2-z,1/2-x' +'1/2+y,1/2-z,-x' +'1/2+y,-z,1/2-x' +'+x,-y,+z' +'+x,1/2-y,1/2+z' +'1/2+x,1/2-y,+z' +'1/2+x,-y,1/2+z' +'+z,-x,+y' +'+z,1/2-x,1/2+y' +'1/2+z,1/2-x,+y' +'1/2+z,-x,1/2+y' +'+y,-z,+x' +'+y,1/2-z,1/2+x' +'1/2+y,1/2-z,+x' +'1/2+y,-z,1/2+x' +'-y,-x,-z' +'-y,1/2-x,1/2-z' +'1/2-y,1/2-x,-z' +'1/2-y,-x,1/2-z' +'-x,-z,-y' +'-x,1/2-z,1/2-y' +'1/2-x,1/2-z,-y' +'1/2-x,-z,1/2-y' +'-z,-y,-x' +'-z,1/2-y,1/2-x' +'1/2-z,1/2-y,-x' +'1/2-z,-y,1/2-x' +'-y,-x,+z' +'-y,1/2-x,1/2+z' +'1/2-y,1/2-x,+z' +'1/2-y,-x,1/2+z' +'-x,-z,+y' +'-x,1/2-z,1/2+y' +'1/2-x,1/2-z,+y' +'1/2-x,-z,1/2+y' +'-z,-y,+x' +'-z,1/2-y,1/2+x' +'1/2-z,1/2-y,+x' +'1/2-z,-y,1/2+x' +'-y,+x,-z' +'-y,1/2+x,1/2-z' +'1/2-y,1/2+x,-z' +'1/2-y,+x,1/2-z' +'-x,+z,-y' +'-x,1/2+z,1/2-y' +'1/2-x,1/2+z,-y' +'1/2-x,+z,1/2-y' +'-z,+y,-x' +'-z,1/2+y,1/2-x' +'1/2-z,1/2+y,-x' +'1/2-z,+y,1/2-x' +'-y,+x,+z' +'-y,1/2+x,1/2+z' +'1/2-y,1/2+x,+z' +'1/2-y,+x,1/2+z' +'-x,+z,+y' +'-x,1/2+z,1/2+y' +'1/2-x,1/2+z,+y' +'1/2-x,+z,1/2+y' +'-z,+y,+x' +'-z,1/2+y,1/2+x' +'1/2-z,1/2+y,+x' +'1/2-z,+y,1/2+x' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_occupancy +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv + Pt1 Pt 1.0000 0.0000 0.0000 0.0000 0.1000 diff --git a/docs/examples/pdf/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb b/docs/examples/pdf/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb new file mode 100644 index 0000000..ccee65e --- /dev/null +++ b/docs/examples/pdf/ch03NiModelling/exercises/diffpy-cmi/fitBulkNi.ipynb @@ -0,0 +1,692 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "\n", + "
\n", + "Please see notes in Chapter 3 of the 'PDF to the People' book for additional
\n", + "explanation of the code.
\n", + "This Diffpy-CMI script will carry out a structural refinement of a measured
\n", + "PDF from nickel. It is the same refinement as is done using PDFgui in this
\n", + "chapter of the book, only this time using Diffpy-CMI
\n", + "
\n", + "1: Import relevant system packages that we will need..." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "import matplotlib as mpl\n", + "import matplotlib.pyplot as plt\n", + "import numpy as np\n", + "from scipy.optimize import least_squares\n", + "from bg_mpl_stylesheets.styles import all_styles\n", + "\n", + "plt.style.use(all_styles['bg-style'])" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "... and the relevant CMI packages" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "from diffpy.srfit.fitbase import FitContribution, FitRecipe\n", + "from diffpy.srfit.fitbase import FitResults\n", + "from diffpy.srfit.fitbase import Profile\n", + "from diffpy.srfit.pdf import PDFParser, PDFGenerator\n", + "from diffpy.structure.parsers import getParser\n", + "from diffpy.srfit.structure import constrainAsSpaceGroup" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "############# Config ##############################
\n", + "2: Give a file path to where your PDF (.gr) and structure (.cif) files are located. In this case it is two directories up, in a folder called 'data'. First we store the absolute directory of this script (`Path(__file__).parent.absolute()`), then we navigate two directories above this in the file tree (`PWD.parent.parent`) and append the name of the data directory `/ \"data\"`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "PWD = Path(__file__).parent.absolute()\n", + "DPATH = PWD.parent.parent / \"data\"" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "3: Give an identifying name for the refinement, similar to what you would name a fit tree in PDFGui." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "FIT_ID = \"Fit_Ni_Bulk\"" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "4: Specify the names of the input PDF and CIF file that are sitting in that data directory." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "GR_NAME = \"Ni.gr\"\n", + "CIF_NAME = \"Ni.cif\"" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "###### Experimental PDF Config ######################
\n", + "5: Specify the min, max, and step r-values of the PDF (that we want to fit over) also, specify the Qmax and Qmin values used to reduce the PDF." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "PDF_RMIN = 1.5\n", + "PDF_RMAX = 50\n", + "PDF_RSTEP = 0.01\n", + "QMAX = 25\n", + "QMIN = 0.1" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "###### PDF Initialize refinable variables #############
\n", + "6: We explicitly specify initial values lattice parameter, scale, and isotropic thermal parameters, as well as a correlated motion parameter, in this case delta_2." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "CUBICLAT_I = 3.52\n", + "SCALE_I = 0.4\n", + "UISO_I = 0.005\n", + "DELTA2_I = 2" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "7: We will give initial values for the instrumental parameters, but because
\n", + "this is a calibrant, we will also refine these variables." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "QDAMP_I = 0.04\n", + "QBROAD_I = 0.02" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "If we want to run using multiprocessors, we can switch this to 'True'.
\n", + "This requires that the 'psutil' python package installed." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "RUN_PARALLEL = True" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "###### Functions that will carry out the refinement ##################
\n", + "8: We define a function 'make_recipe' to make the recipe that the fit will follow.
\n", + "This Fit Recipe object contains the PDF data, information on all the structure(s)
\n", + "we will use to fit, and all relevant details necessary to run the fit." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "def make_recipe(cif_path, dat_path):\n", + " \"\"\"\n", + " Creates and returns a Fit Recipe object\n", + " Parameters\n", + " ----------\n", + " cif_path : string, The full path to the structure CIF file to load.\n", + " dat_path : string, The full path to the PDF data to be fit.\n", + " Returns\n", + " ----------\n", + " recipe : The initialized Fit Recipe object using the dat_path and structure path\n", + " provided.\n", + " \"\"\"\n", + " # 9: Create a CIF file parsing object, and use it to parse out\n", + " # relevant info and load the structure in the CIF file. This\n", + " # includes the space group of the structure. We need this so we\n", + " # can constrain the structure parameters later on.\n", + " p_cif = getParser('cif')\n", + " stru1 = p_cif.parseFile(cif_path)\n", + " sg = p_cif.spacegroup.short_name\n", + "\n", + " # 10: Create a Profile object for the experimental dataset.\n", + " # This handles all details about the dataset.\n", + " # We also tell this profile the range and mesh of points in r-space.\n", + " # The 'PDFParser' function should parse out the appropriate Q_min and\n", + " # Q_max from the *.gr file, if the information is present.\n", + " profile = Profile()\n", + " parser = PDFParser()\n", + " parser.parseFile(dat_path)\n", + " profile.loadParsedData(parser)\n", + " profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)\n", + "\n", + " # 11: Create a PDF Generator object for a periodic structure model.\n", + " # Here we name it arbitrarily 'G1' and we give it the structure object.\n", + " # This Generator will later compute the model PDF for the structure\n", + " # object we provide it here.\n", + " generator_crystal1 = PDFGenerator(\"G1\")\n", + " generator_crystal1.setStructure(stru1, periodic=True)\n", + "\n", + " # 12: Create a Fit Contribution object, and arbitrarily name it 'crystal'.\n", + " # We then give the PDF Generator object we created just above\n", + " # to this Fit Contribution object. The Fit Contribution holds\n", + " # the equation used to fit the PDF.\n", + " contribution = FitContribution(\"crystal\")\n", + " contribution.addProfileGenerator(generator_crystal1)\n", + "\n", + " # If you have a multi-core computer (you probably do),\n", + " # run your refinement in parallel!\n", + " # Here we just make sure not to overload your CPUs.\n", + " if RUN_PARALLEL:\n", + " try:\n", + " import psutil\n", + " import multiprocessing\n", + " from multiprocessing import Pool\n", + " except ImportError:\n", + " print(\"\\nYou don't appear to have the necessary packages for parallelization\")\n", + " syst_cores = multiprocessing.cpu_count()\n", + " cpu_percent = psutil.cpu_percent()\n", + " avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))\n", + " ncpu = int(np.max([1, avail_cores]))\n", + " pool = Pool(processes=ncpu)\n", + " generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)\n", + "\n", + " # 13: Set the experimental profile, within the Fit Contribution object,\n", + " # to the Profile object we created earlier.\n", + " contribution.setProfile(profile, xname=\"r\")\n", + "\n", + " # 14: Set an equation, within the Fit Contribution, based on your PDF\n", + " # Generators. Here we simply have one Generator, 'G1', and a scale variable,\n", + " # 's1'. Using this structure is a very flexible way of adding additional\n", + " # Generators (ie. multiple structural phases), experimental Profiles,\n", + " # PDF characteristic functions (ie. shape envelopes), and more.\n", + " contribution.setEquation(\"s1*G1\")\n", + "\n", + " # 15: Create the Fit Recipe object that holds all the details of the fit,\n", + " # defined in previous lines above. We give the Fit Recipe the Fit\n", + " # Contribution we created earlier.\n", + " recipe = FitRecipe()\n", + " recipe.addContribution(contribution)\n", + "\n", + " # 16: Initialize the instrument parameters, Q_damp and Q_broad, and\n", + " # assign Q_max and Q_min, all part of the PDF Generator object.\n", + " # It's possible that the 'PDFParse' function we used above\n", + " # already parsed out this information, but in case it didn't, we set it\n", + " # explicitly again here.\n", + " # All parameter objects can have their value assigned using the\n", + " # below '.value = ' syntax.\n", + " recipe.crystal.G1.qdamp.value = QDAMP_I\n", + " recipe.crystal.G1.qbroad.value = QBROAD_I\n", + " recipe.crystal.G1.setQmax(QMAX)\n", + " recipe.crystal.G1.setQmin(QMIN)\n", + "\n", + " # 17: Add a variable to the Fit Recipe object, initialize the variables\n", + " # with some value, and tag it with an arbitrary string. Here we add the scale\n", + " # parameter from the Fit Contribution. The '.addVar' method can be\n", + " # used to add variables to the Fit Recipe.\n", + " recipe.addVar(contribution.s1, SCALE_I, tag=\"scale\")\n", + "\n", + " # 18: Configure some additional fit variables pertaining to symmetry.\n", + " # We can use the srfit function 'constrainAsSpaceGroup' to constrain\n", + " # the lattice and ADP parameters according to the Fm-3m space group.\n", + " # First we establish the relevant parameters, then we loop through\n", + " # the parameters and activate and tag them. We must explicitly set the\n", + " # ADP parameters using 'value=' because CIF had no ADP data.\n", + " spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase,\n", + " sg)\n", + " for par in spacegroupparams.latpars:\n", + " recipe.addVar(par,\n", + " value=CUBICLAT_I,\n", + " fixed=False,\n", + " name=\"fcc_Lat\",\n", + " tag=\"lat\")\n", + " for par in spacegroupparams.adppars:\n", + " recipe.addVar(par,\n", + " value=UISO_I,\n", + " fixed=False,\n", + " name=\"fcc_ADP\",\n", + " tag=\"adp\")\n", + "\n", + " # 19: Add delta and instrumental parameters to Fit Recipe.\n", + " # These parameters are contained as part of the PDF Generator object\n", + " # and initialized with values as defined in the opening of the script.\n", + " # We give them unique names, and tag them with relevant strings.\n", + " recipe.addVar(generator_crystal1.delta2,\n", + " name=\"Ni_Delta2\",\n", + " value=DELTA2_I,\n", + " tag=\"d2\")\n", + " recipe.addVar(generator_crystal1.qdamp,\n", + " fixed=False,\n", + " name=\"Calib_Qdamp\",\n", + " value=QDAMP_I,\n", + " tag=\"inst\")\n", + " recipe.addVar(generator_crystal1.qbroad,\n", + " fixed=False,\n", + " name=\"Calib_Qbroad\",\n", + " value=QBROAD_I,\n", + " tag=\"inst\")\n", + "\n", + " # 20: Return the Fit Recipe object to be optimized.\n", + " return recipe\n", + "\n", + " # End of function" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "21: We create a useful function 'plot_results' for writing a plot of the fit to disk.
\n", + "We won't go into detail here as much of this is non-CMI specific" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "def plot_results(recipe, fig_name):\n", + " \"\"\"\n", + " Creates plots of the fitted PDF and residual, and writes them to disk\n", + " as *.pdf files.\n", + " Parameters\n", + " ----------\n", + " recipe : The optimized Fit Recipe object containing the PDF data\n", + " we wish to plot.\n", + " fig_name : Path object, the full path to the figure file to create..\n", + " Returns\n", + " ----------\n", + " None\n", + " \"\"\"\n", + " if not isinstance(fig_name, Path):\n", + " fig_name = Path(fig_name)\n", + " plt.clf()\n", + " plt.close('all')\n", + "\n", + " # Get an array of the r-values we fitted over.\n", + " r = recipe.crystal.profile.x\n", + "\n", + " # Get an array of the observed PDF.\n", + " g = recipe.crystal.profile.y\n", + "\n", + " # Get an array of the calculated PDF.\n", + " gcalc = recipe.crystal.profile.ycalc\n", + "\n", + " # Make an array of identical shape as g which is offset from g.\n", + " diffzero = -0.65 * max(g) * np.ones_like(g)\n", + "\n", + " # Calculate the residual (difference) array and offset it vertically.\n", + " diff = g - gcalc + diffzero\n", + "\n", + " # Create a figure and an axis on which to plot\n", + " fig, ax1 = plt.subplots(1, 1)\n", + "\n", + " # Plot the difference offset line\n", + " ax1.plot(r, diffzero, lw=1.0, ls=\"--\", c=\"black\")\n", + "\n", + " # Plot the measured data\n", + " ax1.plot(r,\n", + " g,\n", + " ls=\"None\",\n", + " marker=\"o\",\n", + " ms=5,\n", + " mew=0.2,\n", + " mfc=\"None\",\n", + " label=\"G(r) Data\")\n", + "\n", + " # Plot the calculated data\n", + " ax1.plot(r, gcalc, lw=1.3, label=\"G(r) Fit\")\n", + "\n", + " # Plot the difference\n", + " ax1.plot(r, diff, lw=1.2, label=\"G(r) diff\")\n", + "\n", + " # Let's label the axes!\n", + " ax1.set_xlabel(r\"r ($\\mathrm{\\AA}$)\")\n", + " ax1.set_ylabel(r\"G ($\\mathrm{\\AA}$$^{-2}$)\")\n", + "\n", + " # Tune the tick markers. We are picky!\n", + " ax1.tick_params(axis=\"both\",\n", + " which=\"major\",\n", + " top=True,\n", + " right=True)\n", + "\n", + " # Set the boundaries on the x-axis\n", + " ax1.set_xlim(r[0], r[-1])\n", + "\n", + " # We definitely want a legend!\n", + " ax1.legend()\n", + "\n", + " # Let's use a tight layout. Shun wasted space!\n", + " plt.tight_layout()\n", + "\n", + " # This is going to make a figure pop up on screen for you to view.\n", + " # The script will pause until you close the figure!\n", + " plt.show()\n", + "\n", + " # Let's save the figure!\n", + " fig.savefig(fig_name.parent / f\"{fig_name.name}.pdf\", format=\"pdf\")\n", + "\n", + " # End of function" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "22: By Convention, this main function is where we do most of our work, and it
\n", + "is the bit of code which will be run when we issue 'python file.py' from a terminal." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "def main():\n", + " \"\"\"\n", + " This will run by default when the file is executed using\n", + " 'python file.py' in the command line.\n", + " Parameters\n", + " ----------\n", + " None\n", + " Returns\n", + " ----------\n", + " None\n", + " \"\"\"\n", + " # Make some folders to store our output files.\n", + " resdir = PWD / \"res\"\n", + " fitdir = PWD / \"fit\"\n", + " figdir = PWD / \"fig\"\n", + " folders = [resdir, fitdir, figdir]\n", + " for folder in folders:\n", + " if not folder.exists():\n", + " folder.mkdir()\n", + "\n", + " # Establish the location of the data and a name for our fit.\n", + " gr_path = DPATH / GR_NAME\n", + " basename = FIT_ID\n", + " print(basename)\n", + "\n", + " # Establish the full path of the CIF file with the structure of interest.\n", + " stru_path = DPATH / CIF_NAME\n", + "\n", + " # 23: Now we call our 'make_recipe' function created above, giving\n", + " # strings which points to the relevant CIF file and PDF data file.\n", + " recipe = make_recipe(str(stru_path),\n", + " str(gr_path))\n", + "\n", + " # Tell the Fit Recipe we want to write the maximum amount of\n", + " # information to the terminal during fitting.\n", + " # Passing '2' or '1' prints intermediate info, while '0' prints no info.\n", + " recipe.fithooks[0].verbose = 3\n", + "\n", + " # 24: During the optimization, fix and free parameters sequentially\n", + " # as you would PDFgui. This leads to more stability in the refinement.\n", + " # This can be done with 'recipe.fix' and 'recipe.free' and we can use\n", + " # either a single parameter name or any of the tags we assigned when creating\n", + " # the fit recipe. We first fix all variables. The tag 'all' incorporates every parameter.\n", + " # We then create a list of 'tags' which we want free sequentially, we\n", + " # loop over them freeing each during a loop, and then fit using the\n", + " # SciPy function 'least_squares'. 'least_squares' takes as its arguments\n", + " # the function to be optimized, here 'recipe.residual',\n", + " # as well as initial values for the fitted parameters, provided by\n", + " # 'recipe.values'. The 'x_scale=\"jac\"' argument is optional\n", + " # and provides for a bit more stability.\n", + " recipe.fix(\"all\")\n", + " tags = [\"lat\", \"scale\", \"adp\", \"d2\", \"all\"]\n", + " for tag in tags:\n", + " recipe.free(tag)\n", + " least_squares(recipe.residual, recipe.values, x_scale=\"jac\")\n", + "\n", + " # 25: We use the 'savetxt' method of the profile to write a text file\n", + " # containing the measured and fitted PDF to disk.\n", + " # The file is named based on the basename we created earlier, and\n", + " # written to the 'fitdir' directory.\n", + " profile = recipe.crystal.profile\n", + " profile.savetxt(fitdir / f\"{basename}.fit\")\n", + "\n", + " # 26: We use the 'FitResults' method to parse out the results from\n", + " # the optimized Fit Recipe, and 'printResults' to print them\n", + " # to the terminal.\n", + " res = FitResults(recipe)\n", + " res.printResults()\n", + "\n", + " # 27: We use the 'saveResults' method of 'FitResults' to write a text file\n", + " # containing the fitted parameters and fit quality indices to disk.\n", + " # The file is named based on the basename we created earlier, and\n", + " # written to the 'resdir' directory.\n", + " header = \"crystal_HF.\\n\"\n", + " res.saveResults(resdir / f\"{basename}.res\", header=header)\n", + "\n", + " # 28: We use the 'plot_results' method we created earlier to write a pdf file\n", + " # containing the measured and fitted PDF with residual to disk.\n", + " # The file is named based on the 'basename' we created earlier, and\n", + " # written to the 'figdir' directory.\n", + " plot_results(recipe, figdir / basename)\n", + "\n", + " # End of function" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "This tells python to run the 'main' function we defined above." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, + "outputs": [], + "source": [ + "if __name__ == \"__main__\":\n", + " main()" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, + "source": [ + "End of file" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "cmi", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.13.5" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/docs/examples/pdf/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb b/docs/examples/pdf/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb new file mode 100644 index 0000000..88ee1b5 --- /dev/null +++ b/docs/examples/pdf/ch03NiModelling/exercises/diffpy-cmi/fitNPPt.ipynb @@ -0,0 +1,566 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "\n", + "
\n", + "Please see notes in Chapter 3 of the 'PDF to the People' book for additional
\n", + "explanation of the code.
\n", + "This Diffpy-CMI script will carry out a structural refinement of a measured
\n", + "PDF from nanocrystalline platinum. It is the same refinement as is done
\n", + "using PDFgui in this chapter of the book, only this time using Diffpy-CMI.
\n", + "It is required that \"fitBulkNi.py\" be run prior to running this example!
\n", + "
\n", + "1: Import relevant system packages that we will need..." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "import re\n", + "import matplotlib as mpl\n", + "import matplotlib.pyplot as plt\n", + "import numpy as np\n", + "from scipy.optimize import least_squares\n", + "from bg_mpl_stylesheets.styles import all_styles\n", + "\n", + "plt.style.use(all_styles['bg-style'])" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "... and the relevant CMI packages" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from diffpy.srfit.fitbase import FitContribution, FitRecipe, FitResults, Profile\n", + "from diffpy.srfit.pdf import PDFParser, PDFGenerator\n", + "from diffpy.structure.parsers import getParser\n", + "from diffpy.srfit.pdf.characteristicfunctions import sphericalCF\n", + "from diffpy.srfit.structure import constrainAsSpaceGroup" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "############# Config ##############################
\n", + "2: Give a file path to where your PDF (.gr) and structure (.cif) files are located." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "PWD = Path(__file__).parent.absolute()\n", + "DPATH = PWD.parent.parent / \"data\"" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "3: Give an identifying name for the refinement." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "FIT_ID = \"Fit_Pt_NP\"" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "4: Specify the names of the input PDF and CIF files." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "GR_NAME = \"Pt-nanoparticles.gr\"\n", + "CIF_NAME = \"Pt.cif\"" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "###### Experimental PDF Config ######################
\n", + "5: Specify the min, max, and step r-values of the PDF (that we want to fit over)
\n", + "also, specify the Q_max and Q_min values used to reduce the PDF." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "PDF_RMIN = 1.5\n", + "PDF_RMAX = 50\n", + "PDF_RSTEP = 0.01\n", + "QMAX = 25\n", + "QMIN = 0.1" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "######PDF initialize refinable variables #############
\n", + "6: We explicitly specify the lattice parameters, scale,
\n", + "isotropic thermal parameters, and a correlated motion parameter." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "CUBICLAT_I = 3.9\n", + "SCALE_I = 0.6\n", + "UISO_I = 0.01\n", + "DELTA2_I = 4" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "7: For the nanoparticle (NP) case, also provide an initial guess
\n", + "for the average crystallite size, in Angstrom." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "PSIZE_I = 40" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "8: First, let's read the fit results from the Ni fit.
\n", + "We parse out the refined values of Q_damp and Q_broad,
\n", + "instrumental parameters which will be fixed in this fit.
\n", + "This is a bit of python input/output and regular expression
\n", + "parsing, which we won't cover here." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "RESDIR = PWD / \"res\"\n", + "NIBASENAME = \"Fit_Ni_Bulk\"" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "RES_FILE = RESDIR / f\"{NIBASENAME}.res\"" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "if RES_FILE.exists():\n", + " with open(RES_FILE, \"r\") as file:\n", + " for line in file:\n", + " if line.split(\" \")[0] == \"Calib_Qbroad\":\n", + " QBROAD_I = float(re.split(\" +\", line)[1])\n", + " elif line.split(\" \")[0] == \"Calib_Qdamp\":\n", + " QDAMP_I = float(re.split(\" +\", line)[1])\n", + "else:\n", + " print(\"Ni example does not appear to be run\\n\")\n", + " print(\"The Ni example refines instrument parameters\\n\")\n", + " print(\"The instrument parameters are necessary to run this fit\\n\")\n", + " print(\"Please run the Ni example first\\n\")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "If we want to run using multiprocessors, we can switch this to 'True'.
\n", + "This requires that the 'psutil' python package installed." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "RUN_PARALLEL = False" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "###### Functions that will carry out the refinement ##################
\n", + "9: We define a function 'make_recipe' to make the recipe that the fit will follow." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def make_recipe(cif_path, dat_path):\n", + " \"\"\"\n", + " Creates and returns a Fit Recipe object\n", + " Parameters\n", + " ----------\n", + " cif_path : string, The full path to the structure CIF file to load.\n", + " dat_path : string, The full path to the PDF data to be fit.\n", + " Returns\n", + " ----------\n", + " recipe : The initialized Fit Recipe object using the datname and structure path\n", + " provided.\n", + " \"\"\"\n", + " # 10: Create a CIF file parsing object, parse and load the structure, and\n", + " # grab the space group name.\n", + " p_cif = getParser('cif')\n", + " stru1 = p_cif.parseFile(cif_path)\n", + " sg = p_cif.spacegroup.short_name\n", + "\n", + " # 11: Create a Profile object for the experimental dataset and\n", + " # tell this profile the range and mesh of points in r-space.\n", + " profile = Profile()\n", + " parser = PDFParser()\n", + " parser.parseFile(dat_path)\n", + " profile.loadParsedData(parser)\n", + " profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP)\n", + "\n", + " # 12: Create a PDF Generator object for a periodic structure model.\n", + " generator_crystal1 = PDFGenerator(\"G1\")\n", + " generator_crystal1.setStructure(stru1, periodic=True)\n", + "\n", + " # 13: Create a Fit Contribution object.\n", + " contribution = FitContribution(\"crystal\")\n", + " contribution.addProfileGenerator(generator_crystal1)\n", + "\n", + " # If you have a multi-core computer (you probably do), run your refinement in parallel!\n", + " if RUN_PARALLEL:\n", + " try:\n", + " import psutil\n", + " import multiprocessing\n", + " from multiprocessing import Pool\n", + " syst_cores = multiprocessing.cpu_count()\n", + " cpu_percent = psutil.cpu_percent()\n", + " avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores))\n", + " ncpu = int(np.max([1, avail_cores]))\n", + " pool = Pool(processes=ncpu)\n", + " generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map)\n", + " except ImportError:\n", + " print(\"\\nYou don't appear to have the necessary packages for parallelization\")\n", + "\n", + " # 14: Set the Fit Contribution profile to the Profile object.\n", + " contribution.setProfile(profile, xname=\"r\")\n", + "\n", + " # 15: Set an equation, based on your PDF generators. Here we add an extra layer\n", + " # of complexity, incorporating 'f' into our equation. This new term\n", + " # incorporates the effect of finite crystallite size damping on our PDF model.\n", + " # In this case we use a function which models a spherical NP 'sphericalCF'.\n", + " contribution.registerFunction(sphericalCF, name=\"f\")\n", + " contribution.setEquation(\"s1*G1*f\")\n", + "\n", + " # 16: Create the Fit Recipe object that holds all the details of the fit.\n", + " recipe = FitRecipe()\n", + " recipe.addContribution(contribution)\n", + "\n", + " # 17: Initialize the instrument parameters, Q_damp and Q_broad, and\n", + " # assign Q_max and Q_min.\n", + " generator_crystal1.qdamp.value = QDAMP_I\n", + " generator_crystal1.qbroad.value = QBROAD_I\n", + " generator_crystal1.setQmax(QMAX)\n", + " generator_crystal1.setQmin(QMIN)\n", + "\n", + " # 18: Add, initialize, and tag variables in the Fit Recipe object.\n", + " # In this case we also add 'psize', which is the NP size.\n", + " recipe.addVar(contribution.s1, SCALE_I, tag=\"scale\")\n", + " recipe.addVar(contribution.psize, PSIZE_I, tag=\"psize\")\n", + "\n", + " # 19: Use the srfit function 'constrainAsSpaceGroup' to constrain\n", + " # the lattice and ADP parameters according to the Fm-3m space group.\n", + " spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase,\n", + " sg)\n", + " for par in spacegroupparams.latpars:\n", + " recipe.addVar(par, value=CUBICLAT_I, fixed=False,\n", + " name=\"fcc_Lat\", tag=\"lat\")\n", + " for par in spacegroupparams.adppars:\n", + " recipe.addVar(par, value=UISO_I, fixed=False,\n", + " name=\"fcc_Uiso\", tag=\"adp\")\n", + "\n", + " # 20: Add delta, but not instrumental parameters to Fit Recipe.\n", + " # The instrumental parameters will remain fixed at values obtained from\n", + " # the Ni calibrant in our previous example. As we have not added them through\n", + " # recipe.addVar, they cannot be refined.\n", + " recipe.addVar(generator_crystal1.delta2,\n", + " name=\"Pt_Delta2\", value=DELTA2_I, tag=\"d2\")\n", + "\n", + " # 21: Return the Fit Recipe object to be optimized.\n", + " return recipe\n", + "\n", + " # End of function" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "22 We create a useful function 'plot_results' for writing a plot of the fit to disk." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def plot_results(recipe, fig_name):\n", + " \"\"\"\n", + " Creates plots of the fitted PDF and residual, and writes them to disk\n", + " as *.pdf files.\n", + " Parameters\n", + " ----------\n", + " recipe : The optimized Fit Recipe object containing the PDF data\n", + " we wish to plot.\n", + " fig_name : Path object, the full path to the figure file to create.\n", + " Returns\n", + " ----------\n", + " None\n", + " \"\"\"\n", + " if not isinstance(fig_name, Path):\n", + " fig_name = Path(fig_name)\n", + " plt.clf()\n", + " plt.close('all')\n", + " # Get an array of the r-values we fitted over.\n", + " r = recipe.crystal.profile.x\n", + "\n", + " # Get an array of the observed PDF.\n", + " g = recipe.crystal.profile.y\n", + "\n", + " # Get an array of the calculated PDF.\n", + " gcalc = recipe.crystal.profile.ycalc\n", + "\n", + " # Make an array of identical shape as g which is offset from g.\n", + " diffzero = -0.65 * max(g) * np.ones_like(g)\n", + "\n", + " # Calculate the residual (difference) array and offset it vertically.\n", + " diff = g - gcalc + diffzero\n", + "\n", + " # Create a figure and an axis on which to plot\n", + " fig, ax1 = plt.subplots(1, 1)\n", + "\n", + " # Plot the difference offset line\n", + " ax1.plot(r, diffzero, lw=1.0, ls=\"--\", c=\"black\")\n", + "\n", + " # Plot the measured data\n", + " ax1.plot(r,\n", + " g,\n", + " ls=\"None\",\n", + " marker=\"o\",\n", + " ms=5,\n", + " mew=0.2,\n", + " mfc=\"None\",\n", + " label=\"G(r) Data\")\n", + "\n", + " # Plot the calculated data\n", + " ax1.plot(r, gcalc, lw=1.3, label=\"G(r) Fit\")\n", + "\n", + " # Plot the difference\n", + " ax1.plot(r, diff, lw=1.2, label=\"G(r) diff\")\n", + "\n", + " # Let's label the axes!\n", + " ax1.set_xlabel(r\"r ($\\mathrm{\\AA}$)\")\n", + " ax1.set_ylabel(r\"G ($\\mathrm{\\AA}$$^{-2}$)\")\n", + "\n", + " # Tune the tick markers. We are picky!\n", + " ax1.tick_params(axis=\"both\",\n", + " which=\"major\",\n", + " top=True,\n", + " right=True)\n", + "\n", + " # Set the boundaries on the x-axis\n", + " ax1.set_xlim(r[0], r[-1])\n", + "\n", + " # We definitely want a legend!\n", + " ax1.legend()\n", + "\n", + " # Let's use a tight layout. Shun wasted space!\n", + " plt.tight_layout()\n", + "\n", + " # This is going to make a figure pop up on screen for you to view.\n", + " # The script will pause until you close the figure!\n", + " plt.show()\n", + "\n", + " # Let's save the figure!\n", + " fig.savefig(fig_name.parent / f\"{fig_name.name}.pdf\", format=\"pdf\")\n", + "\n", + " # End of function" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "23: We again create a 'main' function to be run when we execute the script." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def main():\n", + " \"\"\"\n", + " This will run by default when the file is executed using\n", + " 'python file.py' in the command line.\n", + " Parameters\n", + " ----------\n", + " None\n", + " Returns\n", + " ----------\n", + " None\n", + " \"\"\"\n", + "\n", + " # Make some folders to store our output files.\n", + " resdir = PWD / \"res\"\n", + " fitdir = PWD / \"fit\"\n", + " figdir = PWD / \"fig\"\n", + " folders = [resdir, fitdir, figdir]\n", + " for folder in folders:\n", + " if not folder.exists():\n", + " folder.mkdir()\n", + "\n", + " # Establish the location of the data and a name for our fit.\n", + " gr_path = DPATH / GR_NAME\n", + " basename = FIT_ID\n", + " print(basename)\n", + "\n", + " # Establish the full path of the CIF file with the structure of interest.\n", + " stru_path = DPATH / CIF_NAME\n", + "\n", + " # 24: Call 'make_recipe' to create our fit recipe.\n", + " recipe = make_recipe(str(stru_path),\n", + " str(gr_path))\n", + "\n", + " # Tell the Fit Recipe we want to write the maximum amount of\n", + " # information to the terminal during fitting.\n", + " recipe.fithooks[0].verbose = 3\n", + "\n", + " # 25: As before, we fix all parameters, create a list of tags and,\n", + " # loop over them refining sequentially. In this example, we've added\n", + " # 'psize' because we want to refine the nanoparticle size.\n", + " recipe.fix(\"all\")\n", + " tags = [\"lat\", \"scale\", \"psize\", \"adp\", \"d2\", \"all\"]\n", + " for tag in tags:\n", + " recipe.free(tag)\n", + " least_squares(recipe.residual, recipe.values, x_scale=\"jac\")\n", + "\n", + " # 26 Write the fitted data to a file.\n", + " profile = recipe.crystal.profile\n", + " profile.savetxt(fitdir / f\"{basename}.fit\")\n", + "\n", + " # 27 Print the fit results to the terminal.\n", + " res = FitResults(recipe)\n", + " res.printResults()\n", + "\n", + " # 28 Write the fit results to a file.\n", + " header = \"crystal_HF.\\n\"\n", + " res.saveResults(resdir / f\"{basename}.res\", header=header)\n", + "\n", + " # 29 Write a plot of the fit to a (pdf) file.\n", + " plot_results(recipe, figdir / basename)\n", + "\n", + " # End of function" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "This tells python to run the 'main' function we defined above." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "if __name__ == \"__main__\":\n", + " main()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "End of file" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.6.4" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py b/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py new file mode 100644 index 0000000..599b0a2 --- /dev/null +++ b/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi.py @@ -0,0 +1,412 @@ +"""Please see notes in Chapter 3 of the 'PDF to the People' book for +additional explanation of the code. + +This Diffpy-CMI script will carry out a structural refinement of a +measured PDF from nickel. It is the same refinement as is done using +PDFgui in this chapter of the book, only this time using Diffpy-CMI +""" + +# 1: Import relevant system packages that we will need... +from pathlib import Path + +import matplotlib.pyplot as plt +import numpy as np +from bg_mpl_stylesheets.styles import all_styles +from scipy.optimize import least_squares + +# ... and the relevant CMI packages +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) +from diffpy.srfit.pdf import PDFGenerator, PDFParser +from diffpy.srfit.structure import constrainAsSpaceGroup +from diffpy.structure.parsers import getParser + +plt.style.use(all_styles["bg-style"]) +# Config +# 2: Give a file path to where your PDF (.gr) and +# structure (.cif) files are located. +# In this case it is two directories up, in a +# folder called 'data'. +# First we store the absolute directory of this script, +# then two directories above this,with the directory +# 'data' appended +PWD = Path(__file__).parent.resolve() +DPATH = PWD.parent.parent / "data" + +# 3: Give an identifying name for the refinement, similar +# to what you would name a fit tree in PDFGui. +FIT_ID = "Fit_Ni_Bulk" + +# 4: Specify the names of the input PDF and CIF file. +GR_NAME = "Ni.gr" +CIF_NAME = "Ni.cif" + +# Experimental PDF Config ################ +# 5: Specify the min, max, and step r-values of +# the PDF (that we want to fit over) +# also, specify the Qmax and Qmin values used to reduce the PDF. +PDF_RMIN = 1.5 +PDF_RMAX = 50 +PDF_RSTEP = 0.01 +QMAX = 25 +QMIN = 0.1 + +# PDF Initialize refinable variables ############# +# 6: We explicitly specify initial values lattice parameter, scale, and +# isotropic thermal parameters, as well as a correlated +# motion parameter, in this case delta_2. +CUBICLAT_I = 3.52 +SCALE_I = 0.4 +UISO_I = 0.005 +DELTA2_I = 2 + +# 7: We will give initial values for the instrumental parameters, but because +# this is a calibrant, we will also refine these variables. +QDAMP_I = 0.04 +QBROAD_I = 0.02 + +# If we want to run using multiprocessors, we can switch this to 'True'. +# This requires that the 'psutil' python package installed. +RUN_PARALLEL = True + + +# Functions that will carry out the refinement ################## +# 8: We define a function 'make_recipe' to make the recipe that +# the fit will follow.This Fit Recipe object contains the PDF data, +# information on all the structure(s) +# we will use to fit, and all relevant details necessary to run the fit. +def make_recipe(cif_path, dat_path): + """Creates and returns a Fit Recipe object. + + Parameters + ---------- + cif_path : string, The full path to the structure CIF file to load. + dat_path : string, The full path to the PDF data to be fit. + + Returns + ---------- + recipe : The initialized Fit Recipe object using the dat_path + and structure path provided. + """ + # 9: Create a CIF file parsing object, and use it to parse out + # relevant info and load the structure in the CIF file. This + # includes the space group of the structure. We need this so we + # can constrain the structure parameters later on. + p_cif = getParser("cif") + stru1 = p_cif.parseFile(cif_path) + sg = p_cif.spacegroup.short_name + + # 10: Create a Profile object for the experimental dataset. + # This handles all details about the dataset. + # We also tell this profile the range and mesh of points in r-space. + # The 'PDFParser' function should parse out the appropriate Q_min and + # Q_max from the *.gr file, if the information is present. + profile = Profile() + parser = PDFParser() + parser.parseFile(dat_path) + profile.loadParsedData(parser) + profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP) + + # 11: Create a PDF Generator object for a periodic structure model. + # Here we name it arbitrarily 'G1' and we give it the structure object. + # This Generator will later compute the model PDF for the structure + # object we provide it here. + generator_crystal1 = PDFGenerator("G1") + generator_crystal1.setStructure(stru1, periodic=True) + + # 12: Create a Fit Contribution object, and arbitrarily name it 'crystal'. + # We then give the PDF Generator object we created just above + # to this Fit Contribution object. The Fit Contribution holds + # the equation used to fit the PDF. + contribution = FitContribution("crystal") + contribution.addProfileGenerator(generator_crystal1) + + # If you have a multi-core computer (you probably do), + # run your refinement in parallel! + # Here we just make sure not to overload your CPUs. + if RUN_PARALLEL: + try: + import multiprocessing + from multiprocessing import Pool + + import psutil + except ImportError: + print( + "\nYou don't appear to have the necessary packages for " + "parallelization" + ) + syst_cores = multiprocessing.cpu_count() + cpu_percent = psutil.cpu_percent() + avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores)) + ncpu = int(np.max([1, avail_cores])) + pool = Pool(processes=ncpu) + generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map) + + # 13: Set the experimental profile, within the Fit Contribution object, + # to the Profile object we created earlier. + contribution.setProfile(profile, xname="r") + + # 14: Set an equation, within the Fit Contribution, based on your PDF + # Generators. Here we simply have one Generator, 'G1', and a scale + # variable,'s1'. Using this structure is a very flexible way of adding + # additional Generators (ie. multiple structural phases), experimental + # Profiles, PDF characteristic functions (ie. shape envelopes), + # and more. + contribution.setEquation("s1*G1") + + # 15: Create the Fit Recipe object that holds all the details of the fit, + # defined in previous lines above. We give the Fit Recipe the Fit + # Contribution we created earlier. + recipe = FitRecipe() + recipe.addContribution(contribution) + + # 16: Initialize the instrument parameters, Q_damp and Q_broad, and + # assign Q_max and Q_min, all part of the PDF Generator object. + # It's possible that the 'PDFParse' function we used above + # already parsed out this information, but in case it didn't, we set it + # explicitly again here. + # All parameter objects can have their value assigned using the + # below '.value = ' syntax. + recipe.crystal.G1.qdamp.value = QDAMP_I + recipe.crystal.G1.qbroad.value = QBROAD_I + recipe.crystal.G1.setQmax(QMAX) + recipe.crystal.G1.setQmin(QMIN) + + # 17: Add a variable to the Fit Recipe object, initialize the variables + # with some value, and tag it with an arbitrary string. Here we add the + # scale parameter from the Fit Contribution. The '.addVar' method can be + # used to add variables to the Fit Recipe. + recipe.addVar(contribution.s1, SCALE_I, tag="scale") + + # 18: Configure some additional fit variables pertaining to symmetry. + # We can use the srfit function 'constrainAsSpaceGroup' to constrain + # the lattice and ADP parameters according to the Fm-3m space group. + # First we establish the relevant parameters, then we loop through + # the parameters and activate and tag them. We must explicitly set the + # ADP parameters using 'value=' because CIF had no ADP data. + spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg) + for par in spacegroupparams.latpars: + recipe.addVar( + par, value=CUBICLAT_I, fixed=False, name="fcc_Lat", tag="lat" + ) + for par in spacegroupparams.adppars: + recipe.addVar( + par, value=UISO_I, fixed=False, name="fcc_ADP", tag="adp" + ) + + # 19: Add delta and instrumental parameters to Fit Recipe. + # These parameters are contained as part of the PDF Generator object + # and initialized with values as defined in the opening of the script. + # We give them unique names, and tag them with relevant strings. + recipe.addVar( + generator_crystal1.delta2, name="Ni_Delta2", value=DELTA2_I, tag="d2" + ) + + recipe.addVar( + generator_crystal1.qdamp, + fixed=False, + name="Calib_Qdamp", + value=QDAMP_I, + tag="inst", + ) + + recipe.addVar( + generator_crystal1.qbroad, + fixed=False, + name="Calib_Qbroad", + value=QBROAD_I, + tag="inst", + ) + + # 20: Return the Fit Recipe object to be optimized. + return recipe + + # End of function + + +# 21: We create a useful function 'plot_results' for writing a plot of the fit +# to disk. We won't go into detail here as much of this is non-CMI specific +def plot_results(recipe, fig_name): + """Creates plots of the fitted PDF and residual, and writes them to + disk as *.pdf files. + + Parameters + ---------- + recipe : The optimized Fit Recipe object containing the PDF data + we wish to plot. + fig_name : Path object, the full path to the figure file to create.. + + Returns + ---------- + None + """ + if not isinstance(fig_name, Path): + fig_name = Path(fig_name) + + plt.clf() + plt.close("all") + + # Get an array of the r-values we fitted over. + r = recipe.crystal.profile.x + + # Get an array of the observed PDF. + g = recipe.crystal.profile.y + + # Get an array of the calculated PDF. + gcalc = recipe.crystal.profile.ycalc + + # Make an array of identical shape as g which is offset from g. + diffzero = -0.65 * max(g) * np.ones_like(g) + + # Calculate the residual (difference) array and offset it vertically. + diff = g - gcalc + diffzero + + # Create a figure and an axis on which to plot + fig, ax1 = plt.subplots(1, 1) + + # Plot the difference offset line + ax1.plot(r, diffzero, lw=1.0, ls="--", c="black") + + # Plot the measured data + ax1.plot( + r, + g, + ls="None", + marker="o", + ms=5, + mew=0.2, + mfc="None", + label="G(r) Data", + ) + + # Plot the calculated data + ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit") + + # Plot the difference + ax1.plot(r, diff, lw=1.2, label="G(r) diff") + + # Let's label the axes! + ax1.set_xlabel(r"r ($\mathrm{\AA}$)") + ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)") + + # Tune the tick markers. We are picky! + ax1.tick_params(axis="both", which="major", top=True, right=True) + + # Set the boundaries on the x-axis + ax1.set_xlim(r[0], r[-1]) + + # We definitely want a legend! + ax1.legend() + + # Let's use a tight layout. Shun wasted space! + plt.tight_layout() + + # This is going to make a figure pop up on screen for you to view. + # The script will pause until you close the figure! + plt.show() + + # Let's save the figure! + fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf") + + # End of function + + +# 22: By Convention, this main function is where we do most of our work, and it +# is the bit of code which will be run when we issue 'python file.py' +# from a terminal. +def main(): + """This will run by default when the file is executed using 'python + file.py' in the command line. + + Parameters + ---------- + None + + Returns + ---------- + None + """ + # Make some folders to store our output files. + resdir = PWD / "res" + fitdir = PWD / "fit" + figdir = PWD / "fig" + + folders = [resdir, fitdir, figdir] + + for folder in folders: + if not folder.exists(): + folder.mkdir() + + # Establish the location of the data and a name for our fit. + gr_path = DPATH / GR_NAME + basename = FIT_ID + print(basename) + + # Establish the full path of the CIF file with the structure of interest. + stru_path = DPATH / CIF_NAME + + # 23: Now we call our 'make_recipe' function created above, giving + # strings which points to the relevant CIF file and PDF data file. + recipe = make_recipe(str(stru_path), str(gr_path)) + + # Tell the Fit Recipe we want to write the maximum amount of + # information to the terminal during fitting. + # Passing '2' or '1' prints intermediate info, while '0' prints no info. + recipe.fithooks[0].verbose = 3 + + # 24: During the optimization, fix and free parameters sequentially as + # you would in PDFgui. This leads to more stability in the refinement. + # This can be done with 'recipe.fix' and 'recipe.free', and we can use + # either a single parameter name or any of the tags we assigned when + # creating the fit recipe. We first fix all variables. The tag 'all' + # incorporates every parameter. We then create a list of 'tags' which + # we want free sequentially. We loop over them, freeing each during a + # loop, and then fit using the SciPy function 'least_squares'. + # 'least_squares' takes as its arguments the function to be optimized, + # here 'recipe.residual', as well as initial values for the fitted + # parameters, provided by 'recipe.values'. The 'x_scale="jac"' argument + # is optional and provides for a bit more stability. + recipe.fix("all") + tags = ["lat", "scale", "adp", "d2", "all"] + for tag in tags: + recipe.free(tag) + least_squares(recipe.residual, recipe.values, x_scale="jac") + + # 25: We use the 'savetxt' method of the profile to write a text file + # containing the measured and fitted PDF to disk. + # The file is named based on the basename we created earlier, and + # written to the 'fitdir' directory. + profile = recipe.crystal.profile + profile.savetxt(fitdir / f"{basename}.fit") + + # 26: We use the 'FitResults' method to parse out the results from + # the optimized Fit Recipe, and 'printResults' to print them + # to the terminal. + res = FitResults(recipe) + res.printResults() + + # 27: We use the 'saveResults' method of 'FitResults' to write a text file + # containing the fitted parameters and fit quality indices to disk. + # The file is named based on the basename we created earlier, and + # written to the 'resdir' directory. + header = "crystal_HF.\n" + res.saveResults(resdir / f"{basename}.res", header=header) + + # 28: We use the 'plot_results' method we created earlier to write a pdf + # file containing the measured and fitted PDF with residual to disk. + # The file is named based on the 'basename' we created earlier, and + # written to the 'figdir' directory. + plot_results(recipe, figdir / basename) + + # End of function + + +# This tells python to run the 'main' function we defined above. +if __name__ == "__main__": + main() + +# End of file diff --git a/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb b/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb new file mode 100644 index 0000000..79e0c4c --- /dev/null +++ b/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitBulkNi_NPPt_soln2.ipynb @@ -0,0 +1,1117 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "0", + "metadata": {}, + "source": [ + "# Jupyter notebook solution for Chp. 3\n", + "\n", + "This notebook contains a second solution to the problem that makes use of helper functions. It shows how helper functions can be defined then used to speed up the creation of scripts. It also gives a template using the Jupyter Notebook format. \n", + "\n", + "## Running the notebook\n", + "Make sure you have your virtual environment with diffpy activated. You will have to manually add a kernel for this virtual environment. You can install ipykernel which provides the IPython kernel for Jupyter:" + ] + }, + { + "cell_type": "raw", + "id": "1", + "metadata": {}, + "source": [ + "conda activate \n", + "pip install --user ipykernel\n", + "python -m ipykernel install --user --name=" + ] + }, + { + "cell_type": "markdown", + "id": "2", + "metadata": {}, + "source": [ + "You will now be able to select the new kernel and run the notebook. " + ] + }, + { + "cell_type": "markdown", + "id": "3", + "metadata": {}, + "source": [ + "## Import the relevant packages" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4", + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "import matplotlib as mpl\n", + "import matplotlib.pyplot as plt\n", + "import numpy as np\n", + "from scipy.optimize import least_squares\n", + "import typing\n", + "\n", + "from diffpy.utils.parsers.loaddata import loadData\n", + "from diffpy.srfit.fitbase import FitRecipe, FitContribution, Profile, FitResults\n", + "from diffpy.srfit.pdf import PDFGenerator, PDFParser\n", + "from diffpy.srfit.fitbase.parameterset import ParameterSet\n", + "from pyobjcryst import loadCrystal\n", + "from pyobjcryst.crystal import Crystal\n", + "\n", + "#We import the form factors. We will use this to fit the Pt nanoparticles as spherical particles.\n", + "import diffpy.srfit.pdf.characteristicfunctions\n", + "F = diffpy.srfit.pdf.characteristicfunctions" + ] + }, + { + "cell_type": "markdown", + "id": "5", + "metadata": {}, + "source": [ + "## Define helper functions\n", + "\n", + "\"Songsheng's helper functions are used, in the tutorial it is mentioned that the helper functions would be published soon - How should these be cited/referenced currently?\"\\\n", + "\"Where can the original code be found? We should write this\"\n", + "\n", + "\n", + "Normally these helper functions will not need to be modified and you can use them as is, but to solve some of the specific problems in the PDFttp book we will make small changes and additions to the recipe functions. The changes we have made will be highlighted in the code. \n", + "\n", + "\n", + "### Create Recipe\n", + "\n", + "Here a helper function is defined that creates a FitContribution and FitRecipe, taking the data and structure files as input. \\\n", + "Because we want to refine the calibrant and determine instrumental parameters, qdamp and qbroad are added as parameters to our recipe under _add_params_in_pg." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "6", + "metadata": {}, + "outputs": [], + "source": [ + "def _create_recipe(\n", + " equation: str,\n", + " crystals: typing.Dict[str, Crystal],\n", + " functions: typing.Dict[str, typing.Tuple[typing.Callable, typing.List[str]]],\n", + " profile: Profile,\n", + " fc_name: str = \"PDF\"\n", + ") -> FitRecipe:\n", + " \"\"\"Create the FitRecipe object.\n", + "\n", + " Parameters\n", + " ----------\n", + " equation :\n", + " The equation of G(r).\n", + " crystals :\n", + " A mapping from the name of variable in the equation to the crystal structure for PDF calculation.\n", + " functions :\n", + " A mapping from the name of variable in the equation to the python function for PDF calculation.\n", + " The first argument of the function is the array of r, the other arguments are the parameters.\n", + " profile :\n", + " The data profile that contains both the metadata and the data.\n", + " fc_name :\n", + " The name of the FitContribution in the FitRecipe. Default \"PDF\".\n", + "\n", + " Returns\n", + " -------\n", + " A FitRecipe object.\n", + " \"\"\"\n", + " fr = FitRecipe()\n", + " fc = FitContribution(fc_name)\n", + " for name, crystal in crystals.items():\n", + " pg = PDFGenerator(name)\n", + " pg.setStructure(crystal, periodic=True)\n", + " fc.addProfileGenerator(pg)\n", + " for name, (f, argnames) in functions.items():\n", + " fc.registerFunction(f, name=name, argnames=argnames)\n", + " fc.setEquation(equation)\n", + " fc.setProfile(profile, xname=\"r\", yname=\"G\", dyname=\"dG\")\n", + " fr.addContribution(fc)\n", + " return fr\n", + "\n", + "\n", + "def _get_tags(phase: str, param: str) -> typing.List[str]:\n", + " \"\"\"Get the tag names.\n", + "\n", + " Parameters\n", + " ----------\n", + " phase\n", + " param\n", + "\n", + " Returns\n", + " -------\n", + "\n", + " \"\"\"\n", + " return [param, phase, \"{}_{}\".format(phase, param)]\n", + "\n", + "\n", + "def _get_name(*args: str) -> str:\n", + " \"\"\"Get the name of the variable.\n", + "\n", + " Parameters\n", + " ----------\n", + " args\n", + "\n", + " Returns\n", + " -------\n", + "\n", + " \"\"\"\n", + " return \"_\".join(args)\n", + "\n", + "\n", + "def _rename_par(name: str, atoms: list) -> str:\n", + " \"\"\"Rename of the name of a parameter by replacing the index of the atom in the name by the label of\n", + " the atom and revert the order of coordinates and atom name.\n", + "\n", + " Used for the space group constrained parameters. For example, \"x_0\" where atom index 0 is Ni will become\n", + " \"Ni0_x\" after renamed. If the name can not renamed, return the original name.\n", + "\n", + " Parameters\n", + " ----------\n", + " name\n", + " atoms\n", + "\n", + " Returns\n", + " -------\n", + "\n", + " \"\"\"\n", + " parts = name.split(\"_\")\n", + " np = len(parts)\n", + " na = len(atoms)\n", + " if np > 1 and parts[1].isdigit() and -1 < int(parts[1]) < na:\n", + " parts[1] = atoms[int(parts[1])].name\n", + " parts = parts[::-1]\n", + " return \"_\".join(parts)\n", + "\n", + "\n", + "def _add_params_in_pg(recipe: FitRecipe, pg: PDFGenerator) -> None:\n", + " \"\"\"Add parameters in the PDFGenerator.\n", + "\n", + " Parameters\n", + " ----------\n", + " recipe\n", + " pg\n", + "\n", + " Returns\n", + " -------\n", + "\n", + " \"\"\"\n", + " name: str = pg.name\n", + " recipe.addVar(\n", + " pg.scale,\n", + " name=_get_name(name, \"scale\"),\n", + " value=SCALE_I,\n", + " fixed=True,\n", + " tags=_get_tags(name, \"scale\")\n", + " ).boundRange(0.)\n", + " recipe.addVar( #Here we add Qdamp as a variable\n", + " pg.qdamp,\n", + " name=_get_name(name, \"qdamp\"), \n", + " value=QDAMP_I, \n", + " fixed=True,\n", + " tags=_get_tags(name, \"qdamp\")\n", + " ).boundRange(0.)\n", + " recipe.addVar( #Here we add Qbroad as a variable\n", + " pg.qbroad,\n", + " name=_get_name(name, \"qbroad\"), \n", + " value=QBROAD_I, \n", + " fixed=True,\n", + " tags=_get_tags(name, \"qbroad\")\n", + " ).boundRange(0.) \n", + " recipe.addVar(\n", + " pg.delta2,\n", + " name=_get_name(name, \"delta2\"),\n", + " value=DELTA2_I,\n", + " fixed=True,\n", + " tags=_get_tags(name, \"delta2\")\n", + " ).boundRange(0.)\n", + " latpars = pg.phase.sgpars.latpars\n", + " for par in latpars:\n", + " recipe.addVar(\n", + " par,\n", + " name=_get_name(name, par.name),\n", + " fixed=True,\n", + " tags=_get_tags(name, \"lat\")\n", + " ).boundRange(0.)\n", + " atoms: typing.List[ParameterSet] = pg.phase.getScatterers()\n", + " for atom in atoms:\n", + " par = atom.Biso\n", + " recipe.addVar(\n", + " par,\n", + " name=_get_name(name, atom.name, \"Biso\"),\n", + " value=BISO_I,\n", + " fixed=True,\n", + " tags=_get_tags(name, \"adp\")\n", + " ).boundRange(0.)\n", + " xyzpars = pg.phase.sgpars.xyzpars\n", + " for par in xyzpars:\n", + " par_name = _rename_par(par.name, atoms)\n", + " recipe.addVar(\n", + " par,\n", + " name=_get_name(name, par_name),\n", + " fixed=True,\n", + " tags=_get_tags(name, \"xyz\")\n", + " )\n", + " return\n", + "\n", + "\n", + "def _add_params_in_fc(\n", + " recipe: FitRecipe,\n", + " fc: FitContribution,\n", + " names: typing.List[str],\n", + " tags: typing.List[str]\n", + ") -> None:\n", + " \"\"\"Add parameters in the FitContribution.\n", + "\n", + " Parameters\n", + " ----------\n", + " recipe\n", + " fc\n", + " names\n", + " tags\n", + "\n", + " Returns\n", + " -------\n", + "\n", + " \"\"\"\n", + " for name in names:\n", + " par = getattr(fc, name)\n", + " recipe.addVar(\n", + " par,\n", + " value=100.,\n", + " fixed=True,\n", + " tags=tags\n", + " )\n", + " return\n", + "\n", + "\n", + "def _initialize_recipe(\n", + " recipe: FitRecipe,\n", + " functions: typing.Dict[str, typing.Tuple[typing.Callable, typing.List[str]]],\n", + " crystals: typing.Dict[str, Crystal],\n", + " fc_name: str = \"PDF\"\n", + ") -> None:\n", + " \"\"\"Initialize the FitRecipe object with variables.\n", + "\n", + " The parameters are the scale of the PDF, the delta2 parameter in the correction of correlated motions,\n", + " the atomic displacement parameters (ADPs) of the symmetric unique atoms, the x, y, z positions of the\n", + " symmetric unique atoms under the constraint of the symmetry and the parameters in the functions registered\n", + " in the FitContribution.\n", + "\n", + " Parameters\n", + " ----------\n", + " recipe\n", + " functions\n", + " crystals\n", + " fc_name\n", + "\n", + " Returns\n", + " -------\n", + "\n", + " \"\"\"\n", + " fc: FitContribution = getattr(recipe, fc_name)\n", + " for name, (_, argnames) in functions.items():\n", + " _add_params_in_fc(recipe, fc, argnames[1:], tags=[name])\n", + " for name in crystals.keys():\n", + " pg: PDFGenerator = getattr(fc, name)\n", + " _add_params_in_pg(recipe, pg)\n", + " recipe.clearFitHooks()\n", + " return\n", + "\n", + "\n", + "def create_recipe_from_files(\n", + " equation: str,\n", + " cif_files: typing.Dict[str, str],\n", + " functions: typing.Dict[str, typing.Tuple[typing.Callable, typing.List[str]]],\n", + " data_file: typing.Dict[str, str],\n", + " meta_data: typing.Dict[str, typing.Union[str, int, float]] = None,\n", + " fc_name: str = \"PDF\"\n", + ") -> FitRecipe:\n", + " \"\"\"Create the FitRecipe object.\n", + "\n", + " Parameters\n", + " ----------\n", + " equation :\n", + " The equation of G(r).\n", + " cif_files :\n", + " A mapping from the name of variable in the equation to cif files of the crystal structure for PDF\n", + " calculation.\n", + " functions :\n", + " A mapping from the name of variable in the equation to the python function for PDF calculation.\n", + " The first argument of the function is the array of r, the other arguments are the parameters.\n", + " data_file :\n", + " The data file that be loaded into the data profile that contains both the metadata and the data.\n", + " meta_data :\n", + " Additional metadata to add into the data profile.\n", + " fc_name :\n", + " The name of the FitContribution in the FitRecipe. Default \"PDF\".\n", + "\n", + " Returns\n", + " -------\n", + " A FitRecipe object.\n", + " \"\"\"\n", + " if meta_data is None:\n", + " meta_data = {}\n", + " crystals = {n: loadCrystal(f) for n, f in cif_files.items()}\n", + " pp = PDFParser()\n", + " pp.parseFile(data_file)\n", + " profile = Profile()\n", + " profile.loadParsedData(pp)\n", + " profile.meta.update(meta_data)\n", + " recipe = _create_recipe(equation, crystals, functions, profile, fc_name=fc_name)\n", + " _initialize_recipe(recipe, functions, crystals, fc_name=fc_name)\n", + " return recipe" + ] + }, + { + "cell_type": "markdown", + "id": "7", + "metadata": {}, + "source": [ + "### Define Optimize function\n", + "\n", + "Here, the parameters in the FitRecipe are optimized with a least square regression. This helper function is not modified and you do not need to go through it." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8", + "metadata": {}, + "outputs": [], + "source": [ + "def optimize_params(\n", + " recipe: FitRecipe,\n", + " steps: typing.List[typing.List[str]],\n", + " rmin: float = None,\n", + " rmax: float = None,\n", + " rstep: float = None,\n", + " print_step: bool = True,\n", + " fc_name: str = \"PDF\",\n", + " **kwargs\n", + ") -> None:\n", + " \"\"\"Optimize the parameters in the FitRecipe object using least square regression.\n", + "\n", + " Parameters\n", + " ----------\n", + " recipe :\n", + " The FitRecipe object.\n", + " steps :\n", + " A list of lists of parameter names in the recipe. They will be free and refined one batch after another.\n", + " Usually, the scale, lattice should be refined before the APD and XYZ.\n", + " rmin :\n", + " The minimum r in the range for refinement. If None, use the minimum r in the data.\n", + " rmax :\n", + " The maximum r in the range for refinement. If None, use the maximum r in the data.\n", + " rstep :\n", + " The step of r in the range for refinement. If None, use the step of r in the data.\n", + " print_step :\n", + " If True, print out the refinement step. Default True.\n", + " fc_name :\n", + " The name of the FitContribution in the FitRecipe. Default \"PDF\".\n", + " kwargs :\n", + " The kwargs for the `scipy.optimize.least_square`.\n", + "\n", + " Returns\n", + " -------\n", + " None.\n", + " \"\"\"\n", + " n = len(steps)\n", + " fc: FitContribution = getattr(recipe, fc_name)\n", + " p: Profile = fc.profile\n", + " p.setCalculationRange(xmin=rmin, xmax=rmax, dx=rstep)\n", + " for step in steps:\n", + " recipe.fix(*step)\n", + " for i, step in enumerate(steps):\n", + " recipe.free(*step)\n", + " if print_step:\n", + " print(\n", + " \"Step {} / {}: refine {}\".format(\n", + " i + 1, n, \", \".join(recipe.getNames())\n", + " ),\n", + " end=\"\\r\"\n", + " )\n", + " least_squares(recipe.residual, recipe.getValues(), bounds=recipe.getBounds2(), **kwargs)\n", + " return\n" + ] + }, + { + "cell_type": "markdown", + "id": "9", + "metadata": {}, + "source": [ + "### Define visualize fits\n", + "This function will plot the data, the fit, and the difference curve. This is realized using the matplotlib.pyplot package. As this helper function is not modified, you do not need to go through it." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "10", + "metadata": {}, + "outputs": [], + "source": [ + "def visualize_fits(recipe: FitRecipe, xlim: typing.Tuple = None, fc_name: str = \"PDF\") -> None:\n", + " \"\"\"Visualize the fits in the FitRecipe object.\n", + "\n", + " Parameters\n", + " ----------\n", + " recipe :\n", + " The FitRecipe object.\n", + " xlim :\n", + " The boundary of the x to show in the plot.\n", + " fc_name :\n", + " The name of the FitContribution in the FitRecipe. Default \"PDF\".\n", + "\n", + " Returns\n", + " -------\n", + " None.\n", + " \"\"\"\n", + " # get data\n", + " fc = getattr(recipe, fc_name)\n", + " r = fc.profile.x\n", + " g = fc.profile.y\n", + " gcalc = fc.profile.ycalc\n", + " if xlim is not None:\n", + " sel = np.logical_and(r >= xlim[0], r <= xlim[1])\n", + " r = r[sel]\n", + " g = g[sel]\n", + " gcalc = gcalc[sel]\n", + " gdiff = g - gcalc\n", + " diffzero = -0.8 * np.max(g) * np.ones_like(g)\n", + " # plot figure\n", + " _, ax = plt.subplots()\n", + " ax.plot(r, g, 'bo', label=\"G(r) Data\")\n", + " ax.plot(r, gcalc, 'r-', label=\"G(r) Fit\")\n", + " ax.plot(r, gdiff + diffzero, 'g-', label=\"G(r) Diff\")\n", + " ax.plot(r, diffzero, 'k-')\n", + " ax.set_xlabel(r\"$r (\\AA)$\")\n", + " ax.set_ylabel(r\"$G (\\AA^{-2})$\")\n", + " ax.legend(loc=1)\n", + " plt.show()\n", + " return" + ] + }, + { + "cell_type": "markdown", + "id": "11", + "metadata": {}, + "source": [ + "### Save results in files\n", + "This helper function will save optimized FitRecipe to a specified path. This function is not modified and you do not need to go through it." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "12", + "metadata": {}, + "outputs": [], + "source": [ + "def save_results(\n", + " recipe: FitRecipe,\n", + " directory: str,\n", + " file_stem: str,\n", + " pg_names: typing.List[str] = None,\n", + " fc_name: str = \"PDF\"\n", + ") -> None:\n", + " \"\"\"Save the parameters, fits and structures in the FitRecipe object.\n", + "\n", + " Parameters\n", + " ----------\n", + " recipe :\n", + " The FitRecipe object.\n", + " directory :\n", + " The directory to output the files.\n", + " file_stem :\n", + " The stem of the filename.\n", + " pg_names :\n", + " The name of the PDFGenerators (it will also be the name of the structures) to save. If None, not to save.\n", + " fc_name\n", + " The name of the FitContribution in the FitRecipe. Default \"PDF\".\n", + " Returns\n", + " -------\n", + " None.\n", + " \"\"\"\n", + " d_path = Path(directory)\n", + " d_path.mkdir(parents=True, exist_ok=True)\n", + " f_path = d_path.joinpath(file_stem)\n", + " fr = FitResults(recipe)\n", + " fr.saveResults(str(f_path.with_suffix(\".res\")))\n", + " fc: FitContribution = getattr(recipe, fc_name)\n", + " profile: Profile = fc.profile\n", + " profile.savetxt(str(f_path.with_suffix(\".fgr\")))\n", + " if pg_names is not None:\n", + " for pg_name in pg_names:\n", + " pg: PDFGenerator = getattr(fc, pg_name)\n", + " stru: Crystal = pg.stru\n", + " cif_path = f_path.with_name(\n", + " \"{}_{}\".format(f_path.stem, pg_name)\n", + " ).with_suffix(\".cif\")\n", + " with cif_path.open(\"w\") as f:\n", + " stru.CIFOutput(f)\n", + " return" + ] + }, + { + "cell_type": "markdown", + "id": "13", + "metadata": {}, + "source": [ + "## Determine Q$_{damp}$ and Q$_{broad}$ from Ni standard\n", + "### Import data\n", + "We specify the path for our data files. If your directory structure follows the one from the pdfttp_data, this will be two directories up in a folder called data. The PDF file will have the .gr extension while the structure file will have a .cif extension. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "14", + "metadata": {}, + "outputs": [], + "source": [ + "DPATH = '../../data/'\n", + "\n", + "GR_FILE = DPATH + 'Ni.gr'\n", + "CIF_FILE = DPATH + 'Ni.cif'" + ] + }, + { + "cell_type": "markdown", + "id": "15", + "metadata": {}, + "source": [ + "### Initial values\n", + "\n", + "We define initial guess values to use in our recipe." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "16", + "metadata": {}, + "outputs": [], + "source": [ + "SCALE_I = 0.4\n", + "BISO_I = 0.02\n", + "DELTA2_I = 2\n", + "QDAMP_I = 0.04\n", + "QBROAD_I = 0.02" + ] + }, + { + "cell_type": "markdown", + "id": "17", + "metadata": {}, + "source": [ + "### Fit Ni - short range\n", + "We create our recipe, which is easily done with the helper function we defined. The function needs a model, the structure files, functions used in the model if any, and the data file.\\\n", + "Here, our model is \"Ni\", which is the crystal structure we imported above. For the Ni calibrant we have no additional functions, and we just need to input the PDF data file to finish our recipe.\\\n", + "When our recipe is made, we can show its parameters by typing recipe.show(). " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "18", + "metadata": {}, + "outputs": [], + "source": [ + "recipe = create_recipe_from_files(\n", + " \"Ni\",\n", + " cif_files={\"Ni\": CIF_FILE},\n", + " functions={},\n", + " data_file=GR_FILE,\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "19", + "metadata": {}, + "outputs": [], + "source": [ + "recipe.show()" + ] + }, + { + "cell_type": "markdown", + "id": "20", + "metadata": {}, + "source": [ + "We optimize our recipe with the optimize_params helper function. This is done in two steps, first the scale and lattice parameters are refined, next the ADPs, Qdamp, and delta2. We will first do the optimization in the local r-range, i.e. from 1.5 Å to 20 Å." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "21", + "metadata": {}, + "outputs": [], + "source": [ + "optimize_params(\n", + " recipe,\n", + " [\n", + " [\"Ni_scale\", \"Ni_lat\"], \n", + " [\"Ni_adp\", 'Ni_qdamp',\"Ni_delta2\"]\n", + " ],\n", + " rmin=1.5,\n", + " rmax=20.0,\n", + " ftol=1e-4\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "22", + "metadata": {}, + "source": [ + "We can look at our fits by using the visualize_fits helper functions. This will plot our refinement. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "23", + "metadata": {}, + "outputs": [], + "source": [ + "visualize_fits(recipe)" + ] + }, + { + "cell_type": "markdown", + "id": "24", + "metadata": {}, + "source": [ + "Finally, when we are satisfied with the fit, we can save the results from our refined recipe with the save_results helper function. We will save this in a folder Results/Ni and name our fit \"Ni_short_r\". This function will save a .fgr, .res, and .cif file." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "25", + "metadata": {}, + "outputs": [], + "source": [ + "save_results(recipe, \"Results/Ni\", \"Ni_short_r\", [\"Ni\"])" + ] + }, + { + "cell_type": "markdown", + "id": "26", + "metadata": {}, + "source": [ + "We can open the .res file, which contain the residuals of the fit and the optimized parameters. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "27", + "metadata": {}, + "outputs": [], + "source": [ + "!cat \"./Results/Ni/Ni_short_r.res\"" + ] + }, + { + "cell_type": "markdown", + "id": "28", + "metadata": {}, + "source": [ + "### Fit Ni - full range\n", + "When we have a good fit for our data in a small range, we can increase the fit to the whole range. We will use the initializeRecipe function from diffpy to load the refined parameter values from the short range fit. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "29", + "metadata": {}, + "outputs": [], + "source": [ + "recipe = create_recipe_from_files(\n", + " \"Ni\",\n", + " cif_files={\"Ni\": CIF_FILE},\n", + " functions={},\n", + " data_file=GR_FILE,\n", + ")\n", + "\n", + "from diffpy.srfit.fitbase.fitresults import initializeRecipe\n", + "\n", + "initializeRecipe(recipe, \"./Results/Ni/Ni_short_r.res\")" + ] + }, + { + "cell_type": "markdown", + "id": "30", + "metadata": {}, + "source": [ + "We do the optimization as above, but now we include the Q$_{broad}$ parameter." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "31", + "metadata": {}, + "outputs": [], + "source": [ + "optimize_params(\n", + " recipe,\n", + " [\n", + " [\"Ni_scale\", \"Ni_lat\"], \n", + " [\"Ni_adp\", 'Ni_qdamp',\"Ni_delta2\"],\n", + " ['Ni_qbroad']\n", + " ],\n", + " rmin=1.6,\n", + " rmax=50.0,\n", + " ftol=1e-4\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "32", + "metadata": {}, + "outputs": [], + "source": [ + "visualize_fits(recipe)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "33", + "metadata": {}, + "outputs": [], + "source": [ + "save_results(recipe, \"Results/Ni\", \"Ni_full_r\", [\"Ni\"])" + ] + }, + { + "cell_type": "markdown", + "id": "34", + "metadata": {}, + "source": [ + "We want to save the refined values of the instrumental parameters, 'qdamp' and 'qbroad' so we can use them in our Pt fit." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "35", + "metadata": {}, + "outputs": [], + "source": [ + "for index,name in enumerate(recipe.names):\n", + " if 'qdamp' in name:\n", + " QDAMP_Ni = recipe.values[index]\n", + " if 'qbroad' in name:\n", + " QBROAD_Ni = recipe.values[index]\n", + "\n", + "print(f\" From the refinement of the Ni calibrant qdamp = {QDAMP_Ni:.4f}, and qbroad = {QBROAD_Ni:.4f}\")" + ] + }, + { + "cell_type": "markdown", + "id": "36", + "metadata": {}, + "source": [ + "## Pt NPs\n", + "\n", + "We import the data and structure files." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "37", + "metadata": {}, + "outputs": [], + "source": [ + "GR_FILE_Pt = DPATH + 'Pt-nanoparticles.gr'\n", + "CIF_FILE_Pt = DPATH + 'Pt.cif'" + ] + }, + { + "cell_type": "markdown", + "id": "38", + "metadata": {}, + "source": [ + "We create our recipe. Because we now have nanoparticles, the model will be the crystal structure of Pt multiplied with a spherical characteristic function that will damp the PDF. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "39", + "metadata": {}, + "outputs": [], + "source": [ + "recipe = create_recipe_from_files(\n", + " \"sphere * Pt\",\n", + " cif_files={\"Pt\": CIF_FILE_Pt},\n", + " functions={\"sphere\": (F.sphericalCF, [\"r\", \"Pt_size\"])},\n", + " data_file=GR_FILE_Pt,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "40", + "metadata": {}, + "source": [ + "We define the values of QDAMP and QBROAD to the refined ones from the Ni calibrant. " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "41", + "metadata": {}, + "outputs": [], + "source": [ + "recipe.Pt_qdamp.setValue(QDAMP_Ni)\n", + "recipe.Pt_qbroad.setValue(QBROAD_Ni)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "42", + "metadata": {}, + "outputs": [], + "source": [ + "recipe.show()" + ] + }, + { + "cell_type": "markdown", + "id": "43", + "metadata": {}, + "source": [ + "We perform the refinement by optimizing as for Ni, but now we will also refine the new parameter \"Pt_size\", the size of the nanoparticles." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "44", + "metadata": {}, + "outputs": [], + "source": [ + "optimize_params(\n", + " recipe,\n", + " [\n", + " [\"Pt_scale\", \"Pt_lat\"], \n", + " [\"Pt_adp\", \"Pt_delta2\"], \n", + " [\"Pt_size\"]\n", + " ],\n", + " rmin=1.6,\n", + " rmax=20.0,\n", + " ftol=1e-4\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "45", + "metadata": {}, + "outputs": [], + "source": [ + "visualize_fits(recipe)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "46", + "metadata": {}, + "outputs": [], + "source": [ + "save_results(recipe, \"Results/Pt\", \"Pt_short_r\", [\"Pt\"])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "47", + "metadata": {}, + "outputs": [], + "source": [ + "!cat \"./Results/Pt/Pt_short_r.res\"" + ] + }, + { + "cell_type": "markdown", + "id": "48", + "metadata": {}, + "source": [ + "### Pt Full range fit\n", + "We extend the fitting range and repeat the procedure of creating our recipe, optimizing, visualizing and saving the results." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "49", + "metadata": {}, + "outputs": [], + "source": [ + "recipe = create_recipe_from_files(\n", + " \"sphere * Pt\",\n", + " cif_files={\"Pt\": CIF_FILE_Pt},\n", + " functions={\"sphere\": (F.sphericalCF, [\"r\", \"Pt_size\"])},\n", + " data_file=GR_FILE_Pt\n", + ")\n", + "\n", + "\n", + "initializeRecipe(recipe, \"./Results/Pt/Pt_short_r.res\")\n", + "\n", + "optimize_params(\n", + " recipe,\n", + " [\n", + " [\"Pt_scale\", \"Pt_lat\"], \n", + " [\"Pt_adp\", \"Pt_delta2\"], \n", + " [\"Pt_size\"]\n", + " ],\n", + " rmin=1.6,\n", + " rmax=50,\n", + " ftol=1e-4\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "50", + "metadata": {}, + "outputs": [], + "source": [ + "visualize_fits(recipe)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "51", + "metadata": {}, + "outputs": [], + "source": [ + "save_results(recipe, \"Results/Pt\", \"Pt_full_r\", [\"Pt\"])" + ] + }, + { + "cell_type": "markdown", + "id": "52", + "metadata": {}, + "source": [ + "We print the results of the fitting:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "53", + "metadata": {}, + "outputs": [], + "source": [ + "!cat \"./Results/Pt/Pt_full_r.res\"" + ] + }, + { + "cell_type": "markdown", + "id": "54", + "metadata": {}, + "source": [ + "# Import the helper functions from python module\n", + "\n", + "Instead of having to copy the helper functions into our jupyter notebook as we did in the beginning, we can load them in from a python module and just call them when we need. We have saved all the helper functions in the python module \"helper_functions.py\", located in the same folder as this notebook. This module is imported." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "55", + "metadata": {}, + "outputs": [], + "source": [ + "import helper_functions" + ] + }, + { + "cell_type": "markdown", + "id": "56", + "metadata": {}, + "source": [ + "To run any of the helper functions we have to write \"helper_functions.\" in front of the function we want to import. This makes it possible to run all the same functions as before, e.g. the create_recipe_from_files, the optimize_params, and the visualize_fits." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "57", + "metadata": {}, + "outputs": [], + "source": [ + "recipe = helper_functions.create_recipe_from_files(\n", + " \"Ni\",\n", + " cif_files={\"Ni\": CIF_FILE},\n", + " functions={},\n", + " data_file=GR_FILE,\n", + ")\n", + "\n", + "helper_functions.optimize_params(\n", + " recipe,\n", + " [\n", + " [\"Ni_scale\", \"Ni_lat\"], \n", + " [\"Ni_adp\", 'Ni_qdamp',\"Ni_delta2\"]\n", + " ],\n", + " rmin=1.5,\n", + " rmax=20.0,\n", + " ftol=1e-4\n", + ")\n", + "\n", + "helper_functions.visualize_fits(recipe)" + ] + }, + { + "cell_type": "markdown", + "id": "58", + "metadata": {}, + "source": [ + "If you need to make changes to one of the helper functions it has to be copied into the notebook, but for the helper functions that are not modified, importing them this way saves lines in the code and make it cleaner." + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "py37", + "language": "python", + "name": "py37" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.13" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py b/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py new file mode 100644 index 0000000..f00afb4 --- /dev/null +++ b/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/fitNPPt.py @@ -0,0 +1,367 @@ +"""Please see notes in Chapter 3 of the 'PDF to the People' book for +additional explanation of the code. + +This Diffpy-CMI script will carry out a structural refinement of a +measured PDF from nanocrystalline platinum. It is the same refinement +as is done using PDFgui in this chapter of the book, only this time +using Diffpy-CMI. It is required that "fitBulkNi.py" be run prior to +running this example! +""" + +import re + +# 1: Import relevant system packages that we will need... +from pathlib import Path + +import matplotlib.pyplot as plt +import numpy as np +from bg_mpl_stylesheets.styles import all_styles +from scipy.optimize import least_squares + +# ... and the relevant CMI packages +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) +from diffpy.srfit.pdf import PDFGenerator, PDFParser +from diffpy.srfit.pdf.characteristicfunctions import sphericalCF +from diffpy.srfit.structure import constrainAsSpaceGroup +from diffpy.structure.parsers import getParser + +plt.style.use(all_styles["bg-style"]) +# Config ############################## +# 2: Give a file path to where your PDF (.gr) and structure (.cif) files +# are located. +PWD = Path(__file__).parent.absolute() +DPATH = PWD.parent.parent / "data" + +# 3: Give an identifying name for the refinement. +FIT_ID = "Fit_Pt_NP" + +# 4: Specify the names of the input PDF and CIF files. +GR_NAME = "Pt-nanoparticles.gr" +CIF_NAME = "Pt.cif" + +# Experimental PDF Config ###################### +# 5: Specify the min, max, and step r-values of +# the PDF (that we want to fit over) +# also, specify the Q_max and Q_min values used to reduce the PDF. +PDF_RMIN = 1.5 +PDF_RMAX = 50 +PDF_RSTEP = 0.01 +QMAX = 25 +QMIN = 0.1 + +# PDF initialize refinable variables ############# +# 6: We explicitly specify the lattice parameters, scale, +# isotropic thermal parameters, and a correlated motion parameter. +CUBICLAT_I = 3.9 +SCALE_I = 0.6 +UISO_I = 0.01 +DELTA2_I = 4 + +# 7: For the nanoparticle (NP) case, also provide an initial guess +# for the average crystallite size, in Angstrom. +PSIZE_I = 40 + +# 8: First, let's read the fit results from the Ni fit. +# We parse out the refined values of Q_damp and Q_broad, +# instrumental parameters which will be fixed in this fit. +# This is a bit of python input/output and regular expression +# parsing, which we won't cover here. +RESDIR = PWD / "res" +NIBASENAME = "Fit_Ni_Bulk" + +RES_FILE = RESDIR / f"{NIBASENAME}.res" + +if RES_FILE.exists(): + with open(RES_FILE, "r") as file: + for line in file: + if line.split(" ")[0] == "Calib_Qbroad": + QBROAD_I = float(re.split(" +", line)[1]) + elif line.split(" ")[0] == "Calib_Qdamp": + QDAMP_I = float(re.split(" +", line)[1]) +else: + print("Ni example does not appear to be run\n") + print("The Ni example refines instrument parameters\n") + print("The instrument parameters are necessary to run this fit\n") + print("Please run the Ni example first\n") + +# If we want to run using multiprocessors, we can switch this to 'True'. +# This requires that the 'psutil' python package installed. +RUN_PARALLEL = False + + +# Functions that will carry out the refinement ################## +# 9: We define a function 'make_recipe' to make the recipe that +# the fit will follow. +def make_recipe(cif_path, dat_path): + """Creates and returns a Fit Recipe object. + + Parameters + ---------- + cif_path : string, The full path to the structure CIF file to load. + dat_path : string, The full path to the PDF data to be fit. + + Returns + ---------- + recipe : The initialized Fit Recipe object using the datname and + structure path provided. + """ + # 10: Create a CIF file parsing object, parse and load the structure, and + # grab the space group name. + p_cif = getParser("cif") + stru1 = p_cif.parseFile(cif_path) + sg = p_cif.spacegroup.short_name + + # 11: Create a Profile object for the experimental dataset and + # tell this profile the range and mesh of points in r-space. + profile = Profile() + parser = PDFParser() + parser.parseFile(dat_path) + profile.loadParsedData(parser) + profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP) + + # 12: Create a PDF Generator object for a periodic structure model. + generator_crystal1 = PDFGenerator("G1") + generator_crystal1.setStructure(stru1, periodic=True) + + # 13: Create a Fit Contribution object. + contribution = FitContribution("crystal") + contribution.addProfileGenerator(generator_crystal1) + + # If you have a multi-core computer (you probably do), run your + # refinement in parallel! + if RUN_PARALLEL: + try: + import multiprocessing + from multiprocessing import Pool + + import psutil + + syst_cores = multiprocessing.cpu_count() + cpu_percent = psutil.cpu_percent() + avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores)) + ncpu = int(np.max([1, avail_cores])) + pool = Pool(processes=ncpu) + generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map) + except ImportError: + print( + "\nYou don't appear to have the necessary packages for " + "parallelization" + ) + + # 14: Set the Fit Contribution profile to the Profile object. + contribution.setProfile(profile, xname="r") + + # 15: Set an equation, based on your PDF generators. Here we add an extra + # layer of complexity, incorporating 'f' into our equation. This new term + # incorporates the effect of finite crystallite size damping on our PDF + # model. In this case we use a function which models a + # spherical NP 'sphericalCF'. + contribution.registerFunction(sphericalCF, name="f") + contribution.setEquation("s1*G1*f") + + # 16: Create the Fit Recipe object that holds all the details of the fit. + recipe = FitRecipe() + recipe.addContribution(contribution) + + # 17: Initialize the instrument parameters, Q_damp and Q_broad, and + # assign Q_max and Q_min. + generator_crystal1.qdamp.value = QDAMP_I + generator_crystal1.qbroad.value = QBROAD_I + generator_crystal1.setQmax(QMAX) + generator_crystal1.setQmin(QMIN) + + # 18: Add, initialize, and tag variables in the Fit Recipe object. + # In this case we also add 'psize', which is the NP size. + recipe.addVar(contribution.s1, SCALE_I, tag="scale") + recipe.addVar(contribution.psize, PSIZE_I, tag="psize") + + # 19: Use the srfit function 'constrainAsSpaceGroup' to constrain + # the lattice and ADP parameters according to the Fm-3m space group. + spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg) + for par in spacegroupparams.latpars: + recipe.addVar( + par, value=CUBICLAT_I, fixed=False, name="fcc_Lat", tag="lat" + ) + for par in spacegroupparams.adppars: + recipe.addVar( + par, value=UISO_I, fixed=False, name="fcc_Uiso", tag="adp" + ) + + # 20: Add delta, but not instrumental parameters to Fit Recipe. + # The instrumental parameters will remain fixed at values obtained from + # the Ni calibrant in our previous example. As we have not added them + # through recipe.addVar, they cannot be refined. + recipe.addVar( + generator_crystal1.delta2, name="Pt_Delta2", value=DELTA2_I, tag="d2" + ) + + # 21: Return the Fit Recipe object to be optimized. + return recipe + + # End of function + + +# 22 We create a useful function 'plot_results' for writing a plot of the fit +# to disk. +def plot_results(recipe, fig_name): + """Creates plots of the fitted PDF and residual, and writes them to + disk as *.pdf files. + + Parameters + ---------- + recipe : The optimized Fit Recipe object containing the PDF data + we wish to plot. + fig_name : Path object, the full path to the figure file to create. + + Returns + ---------- + None + """ + if not isinstance(fig_name, Path): + fig_name = Path(fig_name) + + plt.clf() + plt.close("all") + # Get an array of the r-values we fitted over. + r = recipe.crystal.profile.x + + # Get an array of the observed PDF. + g = recipe.crystal.profile.y + + # Get an array of the calculated PDF. + gcalc = recipe.crystal.profile.ycalc + + # Make an array of identical shape as g which is offset from g. + diffzero = -0.65 * max(g) * np.ones_like(g) + + # Calculate the residual (difference) array and offset it vertically. + diff = g - gcalc + diffzero + + # Create a figure and an axis on which to plot + fig, ax1 = plt.subplots(1, 1) + + # Plot the difference offset line + ax1.plot(r, diffzero, lw=1.0, ls="--", c="black") + + # Plot the measured data + ax1.plot( + r, + g, + ls="None", + marker="o", + ms=5, + mew=0.2, + mfc="None", + label="G(r) Data", + ) + + # Plot the calculated data + ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit") + + # Plot the difference + ax1.plot(r, diff, lw=1.2, label="G(r) diff") + + # Let's label the axes! + ax1.set_xlabel(r"r ($\mathrm{\AA}$)") + ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)") + + # Tune the tick markers. We are picky! + ax1.tick_params(axis="both", which="major", top=True, right=True) + + # Set the boundaries on the x-axis + ax1.set_xlim(r[0], r[-1]) + + # We definitely want a legend! + ax1.legend() + + # Let's use a tight layout. Shun wasted space! + plt.tight_layout() + + # This is going to make a figure pop up on screen for you to view. + # The script will pause until you close the figure! + plt.show() + + # Let's save the figure! + fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf") + + # End of function + + +# 23: We again create a 'main' function to be run when we execute the script. +def main(): + """This will run by default when the file is executed using 'python + file.py' in the command line. + + Parameters + ---------- + None + + Returns + ---------- + None + """ + + # Make some folders to store our output files. + resdir = PWD / "res" + fitdir = PWD / "fit" + figdir = PWD / "fig" + + folders = [resdir, fitdir, figdir] + + for folder in folders: + if not folder.exists(): + folder.mkdir() + + # Establish the location of the data and a name for our fit. + gr_path = DPATH / GR_NAME + basename = FIT_ID + print(basename) + + # Establish the full path of the CIF file with the structure of interest. + stru_path = DPATH / CIF_NAME + + # 24: Call 'make_recipe' to create our fit recipe. + recipe = make_recipe(str(stru_path), str(gr_path)) + + # Tell the Fit Recipe we want to write the maximum amount of + # information to the terminal during fitting. + recipe.fithooks[0].verbose = 3 + + # 25: As before, we fix all parameters, create a list of tags and, + # loop over them refining sequentially. In this example, we've added + # 'psize' because we want to refine the nanoparticle size. + recipe.fix("all") + + tags = ["lat", "scale", "psize", "adp", "d2", "all"] + for tag in tags: + recipe.free(tag) + least_squares(recipe.residual, recipe.values, x_scale="jac") + + # 26 Write the fitted data to a file. + profile = recipe.crystal.profile + profile.savetxt(fitdir / f"{basename}.fit") + + # 27 Print the fit results to the terminal. + res = FitResults(recipe) + res.printResults() + + # 28 Write the fit results to a file. + header = "crystal_HF.\n" + res.saveResults(resdir / f"{basename}.res", header=header) + + # 29 Write a plot of the fit to a (pdf) file. + plot_results(recipe, figdir / basename) + + # End of function + + +# This tells python to run the 'main' function we defined above. +if __name__ == "__main__": + main() + +# End of file diff --git a/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/helper_functions.py b/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/helper_functions.py new file mode 100644 index 0000000..ea2759d --- /dev/null +++ b/docs/examples/pdf/ch03NiModelling/solutions/diffpy-cmi/helper_functions.py @@ -0,0 +1,456 @@ +import typing +from pathlib import Path + +import matplotlib.pyplot as plt +import numpy as np +from pyobjcryst import loadCrystal +from pyobjcryst.crystal import Crystal +from scipy.optimize import least_squares + +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) +from diffpy.srfit.fitbase.parameterset import ParameterSet +from diffpy.srfit.pdf import PDFGenerator, PDFParser + + +# Recipe functions +def _create_recipe( + equation: str, + crystals: typing.Dict[str, Crystal], + functions: typing.Dict[ + str, typing.Tuple[typing.Callable, typing.List[str]] + ], + profile: Profile, + fc_name: str = "PDF", +) -> FitRecipe: + """Create the FitRecipe object. + + Parameters + ---------- + equation : + The equation of G(r). + crystals : + A mapping from the name of variable in the equation to the crystal + structure for PDF calculation. + functions : + A mapping from the name of variable in the equation to the python + function for PDF calculation. The first argument of the function + is the array of r, the other arguments are the parameters. + profile : + The data profile that contains both the metadata and the data. + fc_name : + The name of the FitContribution in the FitRecipe. Default "PDF". + + Returns + ------- + A FitRecipe object. + """ + fr = FitRecipe() + fc = FitContribution(fc_name) + for name, crystal in crystals.items(): + pg = PDFGenerator(name) + pg.setStructure(crystal, periodic=True) + fc.addProfileGenerator(pg) + for name, (f, argnames) in functions.items(): + fc.registerFunction(f, name=name, argnames=argnames) + fc.setEquation(equation) + fc.setProfile(profile, xname="r", yname="G", dyname="dG") + fr.addContribution(fc) + return fr + + +def _get_tags(phase: str, param: str) -> typing.List[str]: + """Get the tag names. + + Parameters + ---------- + phase + param + + Returns + ------- + """ + return [param, phase, "{}_{}".format(phase, param)] + + +def _get_name(*args: str) -> str: + """Get the name of the variable. + + Parameters + ---------- + args + + Returns + ------- + """ + return "_".join(args) + + +def _rename_par(name: str, atoms: list) -> str: + """Rename of the name of a parameter by replacing the index of the + atom in the name by the label of the atom and revert the order of + coordinates and atom name. + + Used for the space group constrained parameters. For example, "x_0" + where atom index 0 is Ni will become "Ni0_x" after renamed. + If the name can not renamed, return the original name. + + Parameters + ---------- + name + atoms + + Returns + ------- + """ + parts = name.split("_") + np = len(parts) + na = len(atoms) + if np > 1 and parts[1].isdigit() and -1 < int(parts[1]) < na: + parts[1] = atoms[int(parts[1])].name + parts = parts[::-1] + return "_".join(parts) + + +def _add_params_in_pg(recipe: FitRecipe, pg: PDFGenerator) -> None: + """Add parameters in the PDFGenerator. + + Parameters + ---------- + recipe + pg + + Returns + ------- + """ + name: str = pg.name + recipe.addVar( + pg.scale, + name=_get_name(name, "scale"), + value=0.4, + fixed=True, + tags=_get_tags(name, "scale"), + ).boundRange(0.0) + recipe.addVar( # Here we add Qdamp as a variable + pg.qdamp, + name=_get_name(name, "qdamp"), + value=0.04, + fixed=True, + tags=_get_tags(name, "qdamp"), + ).boundRange(0.0) + recipe.addVar( # Here we add Qbroad as a variable + pg.qbroad, + name=_get_name(name, "qbroad"), + value=0.02, + fixed=True, + tags=_get_tags(name, "qbroad"), + ).boundRange(0.0) + recipe.addVar( + pg.delta2, + name=_get_name(name, "delta2"), + value=2, + fixed=True, + tags=_get_tags(name, "delta2"), + ).boundRange(0.0) + latpars = pg.phase.sgpars.latpars + for par in latpars: + recipe.addVar( + par, + name=_get_name(name, par.name), + fixed=True, + tags=_get_tags(name, "lat"), + ).boundRange(0.0) + atoms: typing.List[ParameterSet] = pg.phase.getScatterers() + for atom in atoms: + par = atom.Biso + recipe.addVar( + par, + name=_get_name(name, atom.name, "Biso"), + value=0.02, + fixed=True, + tags=_get_tags(name, "adp"), + ).boundRange(0.0) + xyzpars = pg.phase.sgpars.xyzpars + for par in xyzpars: + par_name = _rename_par(par.name, atoms) + recipe.addVar( + par, + name=_get_name(name, par_name), + fixed=True, + tags=_get_tags(name, "xyz"), + ) + return + + +def _add_params_in_fc( + recipe: FitRecipe, + fc: FitContribution, + names: typing.List[str], + tags: typing.List[str], +) -> None: + """Add parameters in the FitContribution. + + Parameters + ---------- + recipe + fc + names + tags + + Returns + ------- + """ + for name in names: + par = getattr(fc, name) + recipe.addVar(par, value=100.0, fixed=True, tags=tags) + return + + +def _initialize_recipe( + recipe: FitRecipe, + functions: typing.Dict[ + str, typing.Tuple[typing.Callable, typing.List[str]] + ], + crystals: typing.Dict[str, Crystal], + fc_name: str = "PDF", +) -> None: + """Initialize the FitRecipe object with variables. + + The parameters are the scale of the PDF, the delta2 parameter in the + correction of correlated motions, the atomic displacement parameters (ADPs) + of the symmetric unique atoms, the x, y, z positions of the symmetric + unique atoms under the constraint of the symmetry and the parameters + in the functions registered in the FitContribution. + + Parameters + ---------- + recipe + functions + crystals + fc_name + + Returns + ------- + """ + fc: FitContribution = getattr(recipe, fc_name) + for name, (_, argnames) in functions.items(): + _add_params_in_fc(recipe, fc, argnames[1:], tags=[name]) + for name in crystals.keys(): + pg: PDFGenerator = getattr(fc, name) + _add_params_in_pg(recipe, pg) + recipe.clearFitHooks() + return + + +def create_recipe_from_files( + equation: str, + cif_files: typing.Dict[str, str], + functions: typing.Dict[ + str, typing.Tuple[typing.Callable, typing.List[str]] + ], + data_file: typing.Dict[str, str], + meta_data: typing.Dict[str, typing.Union[str, int, float]] = None, + fc_name: str = "PDF", +) -> FitRecipe: + """Create the FitRecipe object. + + Parameters + ---------- + equation : + The equation of G(r). + cif_files : + A mapping from the name of variable in the equation to cif files of the + crystal structure for PDF calculation. + functions : + A mapping from the name of variable in the equation to the python + function for PDF calculation. The first argument of the function is the + array of r, the other arguments are the parameters. + data_file : + The data file that be loaded into the data profile that contains both + the metadata and the data. + meta_data : + Additional metadata to add into the data profile. + fc_name : + The name of the FitContribution in the FitRecipe. Default "PDF". + + Returns + ------- + A FitRecipe object. + """ + if meta_data is None: + meta_data = {} + crystals = {n: loadCrystal(f) for n, f in cif_files.items()} + pp = PDFParser() + pp.parseFile(data_file) + profile = Profile() + profile.loadParsedData(pp) + profile.meta.update(meta_data) + recipe = _create_recipe( + equation, crystals, functions, profile, fc_name=fc_name + ) + _initialize_recipe(recipe, functions, crystals, fc_name=fc_name) + return recipe + + +# Optimize + + +def optimize_params( + recipe: FitRecipe, + steps: typing.List[typing.List[str]], + rmin: float = None, + rmax: float = None, + rstep: float = None, + print_step: bool = True, + fc_name: str = "PDF", + **kwargs, +) -> None: + """Optimize the parameters in the FitRecipe object using least + square regression. + + Parameters + ---------- + recipe : + The FitRecipe object. + steps : + A list of lists of parameter names in the recipe. They will be + free and refined one batch after another. Usually, the scale, lattice + should be refined before the APD and XYZ. + rmin : + The minimum r in the range for refinement. + If None, use the minimum r in the data. + rmax : + The maximum r in the range for refinement. + If None, use the maximum r in the data. + rstep : + The step of r in the range for refinement. + If None, use the step of r in the data. + print_step : + If True, print out the refinement step. Default True. + fc_name : + The name of the FitContribution in the FitRecipe. Default "PDF". + kwargs : + The kwargs for the `scipy.optimize.least_square`. + + Returns + ------- + None. + """ + n = len(steps) + fc: FitContribution = getattr(recipe, fc_name) + p: Profile = fc.profile + p.setCalculationRange(xmin=rmin, xmax=rmax, dx=rstep) + for step in steps: + recipe.fix(*step) + for i, step in enumerate(steps): + recipe.free(*step) + if print_step: + print( + "Step {} / {}: refine {}".format( + i + 1, n, ", ".join(recipe.getNames()) + ), + end="\r", + ) + least_squares( + recipe.residual, + recipe.getValues(), + bounds=recipe.getBounds2(), + **kwargs, + ) + return + + +# Visualize fits +def visualize_fits( + recipe: FitRecipe, xlim: typing.Tuple = None, fc_name: str = "PDF" +) -> None: + """Visualize the fits in the FitRecipe object. + + Parameters + ---------- + recipe : + The FitRecipe object. + xlim : + The boundary of the x to show in the plot. + fc_name : + The name of the FitContribution in the FitRecipe. Default "PDF". + + Returns + ------- + None. + """ + # get data + fc = getattr(recipe, fc_name) + r = fc.profile.x + g = fc.profile.y + gcalc = fc.profile.ycalc + if xlim is not None: + sel = np.logical_and(r >= xlim[0], r <= xlim[1]) + r = r[sel] + g = g[sel] + gcalc = gcalc[sel] + gdiff = g - gcalc + diffzero = -0.8 * np.max(g) * np.ones_like(g) + # plot figure + _, ax = plt.subplots() + ax.plot(r, g, "bo", label="G(r) Data") + ax.plot(r, gcalc, "r-", label="G(r) Fit") + ax.plot(r, gdiff + diffzero, "g-", label="G(r) Diff") + ax.plot(r, diffzero, "k-") + ax.set_xlabel(r"$r (\AA)$") + ax.set_ylabel(r"$G (\AA^{-2})$") + ax.legend(loc=1) + plt.show() + return + + +# Save results in files +def save_results( + recipe: FitRecipe, + directory: str, + file_stem: str, + pg_names: typing.List[str] = None, + fc_name: str = "PDF", + adp_iso=True, +) -> None: + """Save the parameters, fits and structures in the FitRecipe object. + + Parameters + ---------- + recipe : + The FitRecipe object. + directory : + The directory to output the files. + file_stem : + The stem of the filename. + pg_names : + The name of the PDFGenerators (it will also be the + name of the structures) to save. If None, not to save. + fc_name + The name of the FitContribution in the FitRecipe. Default "PDF". + Returns + ------- + None. + """ + d_path = Path(directory) + d_path.mkdir(parents=True, exist_ok=True) + f_path = d_path.joinpath(file_stem) + fr = FitResults(recipe) + fr.saveResults(str(f_path.with_suffix(".res"))) + fc: FitContribution = getattr(recipe, fc_name) + profile: Profile = fc.profile + profile.savetxt(str(f_path.with_suffix(".fgr"))) + if pg_names is not None: + for pg_name in pg_names: + pg: PDFGenerator = getattr(fc, pg_name) + stru: Crystal = pg.stru + cif_path = f_path.with_name( + "{}_{}".format(f_path.stem, pg_name) + ).with_suffix(".cif") + with cif_path.open("w") as f: + stru.CIFOutput(f) + return diff --git a/docs/examples/pdf/ch05Fit2Phase/data/Ni_Fm-3m.cif b/docs/examples/pdf/ch05Fit2Phase/data/Ni_Fm-3m.cif new file mode 100644 index 0000000..cfaa968 --- /dev/null +++ b/docs/examples/pdf/ch05Fit2Phase/data/Ni_Fm-3m.cif @@ -0,0 +1,216 @@ +data_New_Crystal +_audit_creation_method 'generated by CrystalMaker 9.0.3' +_cell_length_a 3.5200(0) +_cell_length_b 3.5200(0) +_cell_length_c 3.5200(0) +_cell_angle_alpha 90.0000(0) +_cell_angle_beta 90.0000(0) +_cell_angle_gamma 90.0000(0) + +_symmetry_space_group_name_H-M 'F m3m' +_symmetry_Int_Tables_number 225 +_symmetry_cell_setting cubic +loop_ +_symmetry_equiv_pos_as_xyz +'+x,+y,+z' +'+x,1/2+y,1/2+z' +'1/2+x,1/2+y,+z' +'1/2+x,+y,1/2+z' +'+z,+x,+y' +'+z,1/2+x,1/2+y' +'1/2+z,1/2+x,+y' +'1/2+z,+x,1/2+y' +'+y,+z,+x' +'+y,1/2+z,1/2+x' +'1/2+y,1/2+z,+x' +'1/2+y,+z,1/2+x' +'+x,+y,-z' +'+x,1/2+y,1/2-z' +'1/2+x,1/2+y,-z' +'1/2+x,+y,1/2-z' +'+z,+x,-y' +'+z,1/2+x,1/2-y' +'1/2+z,1/2+x,-y' +'1/2+z,+x,1/2-y' +'+y,+z,-x' +'+y,1/2+z,1/2-x' +'1/2+y,1/2+z,-x' +'1/2+y,+z,1/2-x' +'-x,+y,+z' +'-x,1/2+y,1/2+z' +'1/2-x,1/2+y,+z' +'1/2-x,+y,1/2+z' +'-z,+x,+y' +'-z,1/2+x,1/2+y' +'1/2-z,1/2+x,+y' +'1/2-z,+x,1/2+y' +'-y,+z,+x' +'-y,1/2+z,1/2+x' +'1/2-y,1/2+z,+x' +'1/2-y,+z,1/2+x' +'-x,+y,-z' +'-x,1/2+y,1/2-z' +'1/2-x,1/2+y,-z' +'1/2-x,+y,1/2-z' +'-z,+x,-y' +'-z,1/2+x,1/2-y' +'1/2-z,1/2+x,-y' +'1/2-z,+x,1/2-y' +'-y,+z,-x' +'-y,1/2+z,1/2-x' +'1/2-y,1/2+z,-x' +'1/2-y,+z,1/2-x' +'+y,+x,+z' +'+y,1/2+x,1/2+z' +'1/2+y,1/2+x,+z' +'1/2+y,+x,1/2+z' +'+x,+z,+y' +'+x,1/2+z,1/2+y' +'1/2+x,1/2+z,+y' +'1/2+x,+z,1/2+y' +'+z,+y,+x' +'+z,1/2+y,1/2+x' +'1/2+z,1/2+y,+x' +'1/2+z,+y,1/2+x' +'+y,+x,-z' +'+y,1/2+x,1/2-z' +'1/2+y,1/2+x,-z' +'1/2+y,+x,1/2-z' +'+x,+z,-y' +'+x,1/2+z,1/2-y' +'1/2+x,1/2+z,-y' +'1/2+x,+z,1/2-y' +'+z,+y,-x' +'+z,1/2+y,1/2-x' +'1/2+z,1/2+y,-x' +'1/2+z,+y,1/2-x' +'+y,-x,+z' +'+y,1/2-x,1/2+z' +'1/2+y,1/2-x,+z' +'1/2+y,-x,1/2+z' +'+x,-z,+y' +'+x,1/2-z,1/2+y' +'1/2+x,1/2-z,+y' +'1/2+x,-z,1/2+y' +'+z,-y,+x' +'+z,1/2-y,1/2+x' +'1/2+z,1/2-y,+x' +'1/2+z,-y,1/2+x' +'+y,-x,-z' +'+y,1/2-x,1/2-z' +'1/2+y,1/2-x,-z' +'1/2+y,-x,1/2-z' +'+x,-z,-y' +'+x,1/2-z,1/2-y' +'1/2+x,1/2-z,-y' +'1/2+x,-z,1/2-y' +'+z,-y,-x' +'+z,1/2-y,1/2-x' +'1/2+z,1/2-y,-x' +'1/2+z,-y,1/2-x' +'-x,-y,-z' +'-x,1/2-y,1/2-z' +'1/2-x,1/2-y,-z' +'1/2-x,-y,1/2-z' +'-z,-x,-y' +'-z,1/2-x,1/2-y' +'1/2-z,1/2-x,-y' +'1/2-z,-x,1/2-y' +'-y,-z,-x' +'-y,1/2-z,1/2-x' +'1/2-y,1/2-z,-x' +'1/2-y,-z,1/2-x' +'-x,-y,+z' +'-x,1/2-y,1/2+z' +'1/2-x,1/2-y,+z' +'1/2-x,-y,1/2+z' +'-z,-x,+y' +'-z,1/2-x,1/2+y' +'1/2-z,1/2-x,+y' +'1/2-z,-x,1/2+y' +'-y,-z,+x' +'-y,1/2-z,1/2+x' +'1/2-y,1/2-z,+x' +'1/2-y,-z,1/2+x' +'+x,-y,-z' +'+x,1/2-y,1/2-z' +'1/2+x,1/2-y,-z' +'1/2+x,-y,1/2-z' +'+z,-x,-y' +'+z,1/2-x,1/2-y' +'1/2+z,1/2-x,-y' +'1/2+z,-x,1/2-y' +'+y,-z,-x' +'+y,1/2-z,1/2-x' +'1/2+y,1/2-z,-x' +'1/2+y,-z,1/2-x' +'+x,-y,+z' +'+x,1/2-y,1/2+z' +'1/2+x,1/2-y,+z' +'1/2+x,-y,1/2+z' +'+z,-x,+y' +'+z,1/2-x,1/2+y' +'1/2+z,1/2-x,+y' +'1/2+z,-x,1/2+y' +'+y,-z,+x' +'+y,1/2-z,1/2+x' +'1/2+y,1/2-z,+x' +'1/2+y,-z,1/2+x' +'-y,-x,-z' +'-y,1/2-x,1/2-z' +'1/2-y,1/2-x,-z' +'1/2-y,-x,1/2-z' +'-x,-z,-y' +'-x,1/2-z,1/2-y' +'1/2-x,1/2-z,-y' +'1/2-x,-z,1/2-y' +'-z,-y,-x' +'-z,1/2-y,1/2-x' +'1/2-z,1/2-y,-x' +'1/2-z,-y,1/2-x' +'-y,-x,+z' +'-y,1/2-x,1/2+z' +'1/2-y,1/2-x,+z' +'1/2-y,-x,1/2+z' +'-x,-z,+y' +'-x,1/2-z,1/2+y' +'1/2-x,1/2-z,+y' +'1/2-x,-z,1/2+y' +'-z,-y,+x' +'-z,1/2-y,1/2+x' +'1/2-z,1/2-y,+x' +'1/2-z,-y,1/2+x' +'-y,+x,-z' +'-y,1/2+x,1/2-z' +'1/2-y,1/2+x,-z' +'1/2-y,+x,1/2-z' +'-x,+z,-y' +'-x,1/2+z,1/2-y' +'1/2-x,1/2+z,-y' +'1/2-x,+z,1/2-y' +'-z,+y,-x' +'-z,1/2+y,1/2-x' +'1/2-z,1/2+y,-x' +'1/2-z,+y,1/2-x' +'-y,+x,+z' +'-y,1/2+x,1/2+z' +'1/2-y,1/2+x,+z' +'1/2-y,+x,1/2+z' +'-x,+z,+y' +'-x,1/2+z,1/2+y' +'1/2-x,1/2+z,+y' +'1/2-x,+z,1/2+y' +'-z,+y,+x' +'-z,1/2+y,1/2+x' +'1/2-z,1/2+y,+x' +'1/2-z,+y,1/2+x' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_B_iso_or_equiv +_atom_site_occupancy + Ni1 Ni 0.0000 0.0000 0.0000 0.1 1.0 diff --git a/docs/examples/pdf/ch05Fit2Phase/data/Si_Fd-3m.cif b/docs/examples/pdf/ch05Fit2Phase/data/Si_Fd-3m.cif new file mode 100644 index 0000000..6a02a6e --- /dev/null +++ b/docs/examples/pdf/ch05Fit2Phase/data/Si_Fd-3m.cif @@ -0,0 +1,255 @@ + +#(C) 2017 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. +data_51688-ICSD +_database_code_ICSD 51688 +_audit_creation_date 2003-10-01 +_audit_update_record 2006-10-01 +_chemical_name_systematic Silicon +_chemical_formula_structural Si +_chemical_formula_sum Si1 +_chemical_name_structure_type Diamond-C(cF8) +_exptl_crystal_density_diffrn 2.33 +_publ_section_title + +; +E9: The new high-resolution neutron powder diffractometer at the Berlin +neutron scattering center +; +loop_ +_citation_id +_citation_journal_full +_citation_year +_citation_journal_volume +_citation_page_first +_citation_page_last +_citation_journal_id_ASTM +primary 'Materials Science Forum' 2001 378 288 293 MSFOEP +loop_ +_publ_author_name +'Toebbens, D.M.' +'Stuesser, N.' +'Knorr, K.' +'Mayer, H.M.' +'Lampert, G.' +_cell_length_a 5.43053(7) +_cell_length_b 5.43053(7) +_cell_length_c 5.43053(7) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 160.15 +_cell_formula_units_Z 8 +_symmetry_space_group_name_H-M 'F d -3 m S' +_symmetry_Int_Tables_number 227 +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 'z+1/4, y+1/4, -x+1/4' +2 'y+1/4, x+1/4, -z+1/4' +3 'x+1/4, z+1/4, -y+1/4' +4 'z+1/4, x+1/4, -y+1/4' +5 'y+1/4, z+1/4, -x+1/4' +6 'x+1/4, y+1/4, -z+1/4' +7 'z+1/4, -y+1/4, x+1/4' +8 'y+1/4, -x+1/4, z+1/4' +9 'x+1/4, -z+1/4, y+1/4' +10 'z+1/4, -x+1/4, y+1/4' +11 'y+1/4, -z+1/4, x+1/4' +12 'x+1/4, -y+1/4, z+1/4' +13 '-z+1/4, y+1/4, x+1/4' +14 '-y+1/4, x+1/4, z+1/4' +15 '-x+1/4, z+1/4, y+1/4' +16 '-z+1/4, x+1/4, y+1/4' +17 '-y+1/4, z+1/4, x+1/4' +18 '-x+1/4, y+1/4, z+1/4' +19 '-z+1/4, -y+1/4, -x+1/4' +20 '-y+1/4, -x+1/4, -z+1/4' +21 '-x+1/4, -z+1/4, -y+1/4' +22 '-z+1/4, -x+1/4, -y+1/4' +23 '-y+1/4, -z+1/4, -x+1/4' +24 '-x+1/4, -y+1/4, -z+1/4' +25 '-z, -y, x' +26 '-y, -x, z' +27 '-x, -z, y' +28 '-z, -x, y' +29 '-y, -z, x' +30 '-x, -y, z' +31 '-z, y, -x' +32 '-y, x, -z' +33 '-x, z, -y' +34 '-z, x, -y' +35 '-y, z, -x' +36 '-x, y, -z' +37 'z, -y, -x' +38 'y, -x, -z' +39 'x, -z, -y' +40 'z, -x, -y' +41 'y, -z, -x' +42 'x, -y, -z' +43 'z, y, x' +44 'y, x, z' +45 'x, z, y' +46 'z, x, y' +47 'y, z, x' +48 'x, y, z' +49 'z+1/4, y+3/4, -x+3/4' +50 'y+1/4, x+3/4, -z+3/4' +51 'x+1/4, z+3/4, -y+3/4' +52 'z+1/4, x+3/4, -y+3/4' +53 'y+1/4, z+3/4, -x+3/4' +54 'x+1/4, y+3/4, -z+3/4' +55 'z+1/4, -y+3/4, x+3/4' +56 'y+1/4, -x+3/4, z+3/4' +57 'x+1/4, -z+3/4, y+3/4' +58 'z+1/4, -x+3/4, y+3/4' +59 'y+1/4, -z+3/4, x+3/4' +60 'x+1/4, -y+3/4, z+3/4' +61 '-z+1/4, y+3/4, x+3/4' +62 '-y+1/4, x+3/4, z+3/4' +63 '-x+1/4, z+3/4, y+3/4' +64 '-z+1/4, x+3/4, y+3/4' +65 '-y+1/4, z+3/4, x+3/4' +66 '-x+1/4, y+3/4, z+3/4' +67 '-z+1/4, -y+3/4, -x+3/4' +68 '-y+1/4, -x+3/4, -z+3/4' +69 '-x+1/4, -z+3/4, -y+3/4' +70 '-z+1/4, -x+3/4, -y+3/4' +71 '-y+1/4, -z+3/4, -x+3/4' +72 '-x+1/4, -y+3/4, -z+3/4' +73 '-z, -y+1/2, x+1/2' +74 '-y, -x+1/2, z+1/2' +75 '-x, -z+1/2, y+1/2' +76 '-z, -x+1/2, y+1/2' +77 '-y, -z+1/2, x+1/2' +78 '-x, -y+1/2, z+1/2' +79 '-z, y+1/2, -x+1/2' +80 '-y, x+1/2, -z+1/2' +81 '-x, z+1/2, -y+1/2' +82 '-z, x+1/2, -y+1/2' +83 '-y, z+1/2, -x+1/2' +84 '-x, y+1/2, -z+1/2' +85 'z, -y+1/2, -x+1/2' +86 'y, -x+1/2, -z+1/2' +87 'x, -z+1/2, -y+1/2' +88 'z, -x+1/2, -y+1/2' +89 'y, -z+1/2, -x+1/2' +90 'x, -y+1/2, -z+1/2' +91 'z, y+1/2, x+1/2' +92 'y, x+1/2, z+1/2' +93 'x, z+1/2, y+1/2' +94 'z, x+1/2, y+1/2' +95 'y, z+1/2, x+1/2' +96 'x, y+1/2, z+1/2' +97 'z+3/4, y+1/4, -x+3/4' +98 'y+3/4, x+1/4, -z+3/4' +99 'x+3/4, z+1/4, -y+3/4' +100 'z+3/4, x+1/4, -y+3/4' +101 'y+3/4, z+1/4, -x+3/4' +102 'x+3/4, y+1/4, -z+3/4' +103 'z+3/4, -y+1/4, x+3/4' +104 'y+3/4, -x+1/4, z+3/4' +105 'x+3/4, -z+1/4, y+3/4' +106 'z+3/4, -x+1/4, y+3/4' +107 'y+3/4, -z+1/4, x+3/4' +108 'x+3/4, -y+1/4, z+3/4' +109 '-z+3/4, y+1/4, x+3/4' +110 '-y+3/4, x+1/4, z+3/4' +111 '-x+3/4, z+1/4, y+3/4' +112 '-z+3/4, x+1/4, y+3/4' +113 '-y+3/4, z+1/4, x+3/4' +114 '-x+3/4, y+1/4, z+3/4' +115 '-z+3/4, -y+1/4, -x+3/4' +116 '-y+3/4, -x+1/4, -z+3/4' +117 '-x+3/4, -z+1/4, -y+3/4' +118 '-z+3/4, -x+1/4, -y+3/4' +119 '-y+3/4, -z+1/4, -x+3/4' +120 '-x+3/4, -y+1/4, -z+3/4' +121 '-z+1/2, -y, x+1/2' +122 '-y+1/2, -x, z+1/2' +123 '-x+1/2, -z, y+1/2' +124 '-z+1/2, -x, y+1/2' +125 '-y+1/2, -z, x+1/2' +126 '-x+1/2, -y, z+1/2' +127 '-z+1/2, y, -x+1/2' +128 '-y+1/2, x, -z+1/2' +129 '-x+1/2, z, -y+1/2' +130 '-z+1/2, x, -y+1/2' +131 '-y+1/2, z, -x+1/2' +132 '-x+1/2, y, -z+1/2' +133 'z+1/2, -y, -x+1/2' +134 'y+1/2, -x, -z+1/2' +135 'x+1/2, -z, -y+1/2' +136 'z+1/2, -x, -y+1/2' +137 'y+1/2, -z, -x+1/2' +138 'x+1/2, -y, -z+1/2' +139 'z+1/2, y, x+1/2' +140 'y+1/2, x, z+1/2' +141 'x+1/2, z, y+1/2' +142 'z+1/2, x, y+1/2' +143 'y+1/2, z, x+1/2' +144 'x+1/2, y, z+1/2' +145 'z+3/4, y+3/4, -x+1/4' +146 'y+3/4, x+3/4, -z+1/4' +147 'x+3/4, z+3/4, -y+1/4' +148 'z+3/4, x+3/4, -y+1/4' +149 'y+3/4, z+3/4, -x+1/4' +150 'x+3/4, y+3/4, -z+1/4' +151 'z+3/4, -y+3/4, x+1/4' +152 'y+3/4, -x+3/4, z+1/4' +153 'x+3/4, -z+3/4, y+1/4' +154 'z+3/4, -x+3/4, y+1/4' +155 'y+3/4, -z+3/4, x+1/4' +156 'x+3/4, -y+3/4, z+1/4' +157 '-z+3/4, y+3/4, x+1/4' +158 '-y+3/4, x+3/4, z+1/4' +159 '-x+3/4, z+3/4, y+1/4' +160 '-z+3/4, x+3/4, y+1/4' +161 '-y+3/4, z+3/4, x+1/4' +162 '-x+3/4, y+3/4, z+1/4' +163 '-z+3/4, -y+3/4, -x+1/4' +164 '-y+3/4, -x+3/4, -z+1/4' +165 '-x+3/4, -z+3/4, -y+1/4' +166 '-z+3/4, -x+3/4, -y+1/4' +167 '-y+3/4, -z+3/4, -x+1/4' +168 '-x+3/4, -y+3/4, -z+1/4' +169 '-z+1/2, -y+1/2, x' +170 '-y+1/2, -x+1/2, z' +171 '-x+1/2, -z+1/2, y' +172 '-z+1/2, -x+1/2, y' +173 '-y+1/2, -z+1/2, x' +174 '-x+1/2, -y+1/2, z' +175 '-z+1/2, y+1/2, -x' +176 '-y+1/2, x+1/2, -z' +177 '-x+1/2, z+1/2, -y' +178 '-z+1/2, x+1/2, -y' +179 '-y+1/2, z+1/2, -x' +180 '-x+1/2, y+1/2, -z' +181 'z+1/2, -y+1/2, -x' +182 'y+1/2, -x+1/2, -z' +183 'x+1/2, -z+1/2, -y' +184 'z+1/2, -x+1/2, -y' +185 'y+1/2, -z+1/2, -x' +186 'x+1/2, -y+1/2, -z' +187 'z+1/2, y+1/2, x' +188 'y+1/2, x+1/2, z' +189 'x+1/2, z+1/2, y' +190 'z+1/2, x+1/2, y' +191 'y+1/2, z+1/2, x' +192 'x+1/2, y+1/2, z' +loop_ +_atom_type_symbol +_atom_type_oxidation_number +Si0+ 0 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_B_iso_or_equiv +_atom_site_occupancy +_atom_site_attached_hydrogens +Si1 Si0+ 8 a 0. 0. 0. 0.54(1) 1. 0 +#End of TTdata_51688-ICSD diff --git a/docs/examples/pdf/ch05Fit2Phase/data/iq/ni.iq b/docs/examples/pdf/ch05Fit2Phase/data/iq/ni.iq new file mode 100644 index 0000000..4745a14 --- /dev/null +++ b/docs/examples/pdf/ch05Fit2Phase/data/iq/ni.iq @@ -0,0 +1,2589 @@ +#S 1 nickel +#L Q I(Q) +0.46545929 1.5870457 +0.47467631 1.6031542 +0.48389319 1.6084157 +0.49311009 1.6171482 +0.50232702 1.6261950 +0.51154393 1.6442550 +0.52076077 1.6546549 +0.52997768 1.6623485 +0.53919458 1.6669538 +0.54841149 1.6674325 +0.55762839 1.6633220 +0.56684518 1.6614889 +0.57606208 1.6501981 +0.58527899 1.6335081 +0.59449577 1.6188488 +0.60371268 1.6080195 +0.61292952 1.5898108 +0.62214631 1.5739298 +0.63136321 1.5560019 +0.64058000 1.5353006 +0.64979678 1.5168443 +0.65901363 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0.59324797E-01 + 59.820000 0.56931414E-01 + 59.830002 0.54547917E-01 + 59.840000 0.52179676E-01 + 59.849998 0.49826764E-01 + 59.860001 0.47487244E-01 + 59.869999 0.45160312E-01 + 59.880001 0.42849187E-01 + 59.889999 0.40563427E-01 + 59.900002 0.38320534E-01 + 59.910000 0.36146719E-01 + 59.919998 0.34076847E-01 + 59.930000 0.32153405E-01 + 59.939999 0.30424746E-01 + 59.950001 0.28942561E-01 + 59.959999 0.27758852E-01 + 59.970001 0.26922625E-01 + 59.980000 0.26476353E-01 + 59.990002 0.26452754E-01 diff --git a/docs/examples/pdf/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py b/docs/examples/pdf/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py new file mode 100644 index 0000000..3e12439 --- /dev/null +++ b/docs/examples/pdf/ch05Fit2Phase/solutions/diffpy-cmi/fit2P.py @@ -0,0 +1,402 @@ +"""Please see notes in Chapter 6 of the 'PDF to the People' book for +additional explanation of the code. + +This Diffpy-CMI script will carry out a structural refinement of a +measured PDF from a sample containing two phases, silicon and nickel. It +is the same refinement as is done using PDFgui in this chapter of the +book, only this time using Diffpy-CMI. +""" + +# 1: Import relevant system packages that we will need... +from pathlib import Path + +import matplotlib.pyplot as plt +import numpy as np +from bg_mpl_stylesheets.styles import all_styles +from scipy.optimize import least_squares + +# ... and the relevant CMI packages +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) +from diffpy.srfit.pdf import PDFGenerator, PDFParser +from diffpy.srfit.structure import constrainAsSpaceGroup +from diffpy.structure.parsers import getParser + +plt.style.use(all_styles["bg-style"]) +# Config ############################## +# 2: Give a file path to where your pdf (.gr) and (.cif) files are located. +PWD = Path(__file__).parent.absolute() +DPATH = PWD.parent.parent / "data" + +# 3: Give an identifying name for the refinement. +FIT_ID = "Fit_SiNi_2P" + +# 4: Specify the names of the input PDF and two CIF files (one for each phase). +GR_NAME = "sini.gr" +CIF_NAME1 = "Si_Fd-3m.cif" +CIF_NAME2 = "Ni_Fm-3m.cif" + +# Experimental PDF Config ###################### +# 5: Specify the min, max, and step r-values of +# the PDF (that we want to fit over) also, specify the Q_max +# and Q_min values used to reduce the PDF. +PDF_RMIN = 1.5 +PDF_RMAX = 30 +PDF_RSTEP = 0.01 +QMAX = 25 +QMIN = 0.1 + +# PDF initialize refinable variables ############# +# 6: In this case, initial values for the lattice parameters +# scale factors, and correlated motion parameters, while the +# ADPs for both phases will be taken directly from +# the .cif structures. +SCALE_I_SI = 0.9 +DELTA1_I_SI = 1.5 +DELTA1_I_NI = 1.5 +DATA_SCALE_I = 0.1 + +# 7: Instrumental will be fixed based on values obtained from a +# separate calibration step. These are hard-coded here. +QDAMP_I = 0.05 +QBROAD_I = 0.0 + +# If we want to run using multiprocessors, we can switch this to 'True'. +# This requires that the 'psutil' python package installed. +RUN_PARALLEL = False + + +# Functions that will carry out the refinement ################## +# 8: We define a function 'make_recipe' to make the recipe that the +# fit will follow. +def make_recipe(cif_path1, cif_path2, dat_path): + """Creates and returns a Fit Recipe object with two phases. + + Parameters + ---------- + cif_path1 : string, The full path to the structure CIF file to load, + for the first phase. + cif_path2 : string, The full path to the structure CIF file to load, + for the second phase. + dat_path : string, The full path to the PDF data to be fit. + + Returns + ---------- + recipe : The initialized Fit Recipe object using the datname and + structure path provided. + """ + # 9: Create two CIF file parsing objects, parse and load the structures, + # and grab the space group names. + p_cif1 = getParser("cif") + p_cif2 = getParser("cif") + stru1 = p_cif1.parseFile(cif_path1) + stru2 = p_cif2.parseFile(cif_path2) + sg1 = p_cif1.spacegroup.short_name + sg2 = p_cif2.spacegroup.short_name + + # 10: Create a Profile object for the experimental dataset and + # tell this profile the range and mesh of points in r-space. + profile = Profile() + parser = PDFParser() + parser.parseFile(dat_path) + profile.loadParsedData(parser) + profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP) + + # 11a: Create a PDF Generator object for a periodic structure model + # of phase 1. + generator_crystal1 = PDFGenerator("G_Si") + generator_crystal1.setStructure(stru1, periodic=True) + + # 11b: Create a PDF Generator object for a periodic structure model + # of phase 2. + generator_crystal2 = PDFGenerator("G_Ni") + generator_crystal2.setStructure(stru2, periodic=True) + + # 12: Create a Fit Contribution object. This is new, as we + # need to tell the Fit Contribution about BOTH the phase + # represented by 'generator_crystal1' AND the phase represented + # by 'generator_crystal2'. + contribution = FitContribution("crystal") + contribution.addProfileGenerator(generator_crystal1) + contribution.addProfileGenerator(generator_crystal2) + + # If you have a multi-core computer (you probably do), run your refinement + # in parallel! + if RUN_PARALLEL: + try: + import multiprocessing + from multiprocessing import Pool + + import psutil + except ImportError: + print( + "\nYou don't appear to have the necessary packages for " + "parallelization" + ) + syst_cores = multiprocessing.cpu_count() + cpu_percent = psutil.cpu_percent() + avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores)) + ncpu = int(np.max([1, avail_cores])) + pool = Pool(processes=ncpu) + generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map) + generator_crystal2.parallel(ncpu=ncpu, mapfunc=pool.map) + + # 13: Set the Fit Contribution profile to the Profile object. + contribution.setProfile(profile, xname="r") + + # 14: Set an equation, based on your PDF generators. This is + # a more complicated case, since we have two phases. The equation + # here will be the sum of the contributions from each phase, + # 'G_Si' and 'G_Ni' weighted by a refined scale term for each phase, + # 's1_Si' and '(1 - s1_Si)'. We also include a general 's2' + # to account for data scale. + contribution.setEquation("s2*(s1_Si*G_Si + (1.0-s1_Si)*G_Ni)") + + # 15: Create the Fit Recipe object that holds all the details of the fit. + recipe = FitRecipe() + recipe.addContribution(contribution) + + # 16: Add, initialize, and tag the two scale variables. + recipe.addVar(contribution.s1_Si, SCALE_I_SI, tag="scale") + recipe.addVar(contribution.s2, DATA_SCALE_I, tag="scale") + + # 17:This is new, we want to ensure that the data scale parameter 's2' + # is always positive, and the phase scale parameter 's1_Si' is always + # bounded between zero and one, to avoid any negative PDF signals. + # We do this by adding 'restraints'. Effectively a restrain will modify + # our objective function such that if the parameter approaches a user + # defined upper or lower bound, the objective function will increase, + # driving the fit away from the boundary. + recipe.restrain("s2", lb=0.0, scaled=True, sig=0.00001) + + recipe.restrain("s1_Si", lb=0.0, ub=1.0, scaled=True, sig=0.00001) + + # 18a: This is a bit new. We will again use the srfit function + # constrainAsSpaceGroup to constrain the lattice and ADP parameters + # according to the space group of each of the two phases. + # We loop through generators composed of PDF Generators + # and space groups specific to EACH of the TWO candidate phases. + # We use 'enumerate' to create an iterating index 'i' such that each + # parameter can get it's own unique name, without colliding parameters. + for name, generator, space_group in zip( + ["Si", "Ni"], [generator_crystal1, generator_crystal2], [sg1, sg2] + ): + + # 18b: Initialize the instrument parameters, Q_damp and Q_broad, and + # assign Q_max and Q_min for each phase. + generator.qdamp.value = QDAMP_I + generator.qbroad.value = QBROAD_I + generator.setQmax(QMAX) + generator.setQmin(QMIN) + + # 18c: Get the symmetry equivalent parameters for each phase. + spacegroupparams = constrainAsSpaceGroup(generator.phase, space_group) + # 18d: Loop over and constrain these parameters for each phase. + # Each parameter name gets the loop index 'i' appended so there + # are not parameter name collisions. + for par in spacegroupparams.latpars: + recipe.addVar( + par, name=f"{par.name}_{name}", fixed=False, tag="lat" + ) + for par in spacegroupparams.adppars: + recipe.addVar( + par, name=f"{par.name}_{name}", fixed=False, tag="adp" + ) + + # 19: Add delta, but not instrumental parameters to Fit Recipe. + # One for each phase. + recipe.addVar( + generator.delta1, + name=f"Delta1_{name}", + value=DELTA1_I_SI, + tag="d1", + ) + + # 20: Return the Fit Recipe object to be optimized. + return recipe + + # End of function + + +# 21 We create a useful function 'plot_results' for writing a plot of the +# fit to disk. +def plot_results(recipe, fig_name): + """Creates plots of the fitted PDF and residual, and writes them to + disk as *.pdf files. + + Parameters + ---------- + recipe : The optimized Fit Recipe object containing the PDF data + we wish to plot. + fig_name : bPath object, the full path to the figure file to create.. + + Returns + ---------- + None + """ + if not isinstance(fig_name, Path): + fig_name = Path(fig_name) + + plt.clf() + plt.close("all") + + # Get an array of the r-values we fitted over. + r = recipe.crystal.profile.x + + # Get an array of the observed PDF. + g = recipe.crystal.profile.y + + # Get an array of the calculated PDF. + gcalc = recipe.crystal.profile.ycalc + + # Make an array of identical shape as g which is offset from g. + diff = g - gcalc + diffzero = (min(g) - np.abs(max(diff))) * np.ones_like(g) + + # Calculate the residual (difference) array and offset it vertically. + diff = g - gcalc + diffzero + + # Get the Ni and Si scale terms + ni_scale = recipe.s2.value * (1.0 - recipe.s1_Si.value) + si_scale = recipe.s2.value * recipe.s1_Si.value + + # Get the Si model signal contribution + si_signal = si_scale * recipe.crystal.G_Si.profile.ycalc + si_signal += min(diff) - np.abs(max(si_signal)) + + # Get the Ni model signal contribution + ni_signal = ni_scale * recipe.crystal.G_Ni.profile.ycalc + ni_signal += min(si_signal) - np.abs(max(ni_signal)) + + # Create a figure and an axis on which to plot + fig, ax1 = plt.subplots(1, 1) + + # Plot the difference offset line + ax1.plot(r, diffzero, lw=1.0, ls="--", c="black") + + # Plot the measured data + ax1.plot( + r, + g, + ls="None", + marker="o", + ms=5, + mew=0.2, + mfc="None", + label="G(r) Data", + ) + + # Plot the calculated Si signal + ax1.plot(r, si_signal, lw=1.3, label="Silicon", color="C1") + + # Plot the calculated Ni signal + ax1.plot(r, ni_signal, lw=1.3, label="Nickel", color="C0") + + # Plot the total calculated data + ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit") + + # Plot the difference + ax1.plot(r, diff, lw=1.2, label="G(r) diff") + + # Let's label the axes! + ax1.set_xlabel(r"r ($\mathrm{\AA}$)") + ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)") + ax1.tick_params(axis="both", which="major", top=True, right=True) + + # Set the boundaries on the x-axis + ax1.set_xlim(r[0], r[-1]) + + # We definitely want a legend! + ax1.legend(ncol=2) + + # Let's use a tight layout. Shun wasted space! + plt.tight_layout() + + # This is going to make a figure pop up on screen for you to view. + # The script will pause until you close the figure! + plt.show() + + # Let's save the figure! + fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf") + + # End of function + + +# 22: We again create a 'main' function to be run when we execute the script. +def main(): + """This will run by default when the file is executed using "python + file.py" in the command line. + + Parameters + ---------- + None + + Returns + ---------- + None + """ + # Make some folders to store our output files. + resdir = PWD / "res" + fitdir = PWD / "fit" + figdir = PWD / "fig" + + folders = [resdir, fitdir, figdir] + + for folder in folders: + if not folder.exists(): + folder.mkdir() + + # Establish the location of the data and a name for our fit. + gr_path = DPATH / GR_NAME + basename = FIT_ID + print(basename) + + # Establish the full path of the two CIF files with the structure of + # interest. + stru1_path = DPATH / CIF_NAME1 + stru2_path = DPATH / CIF_NAME2 + + # 23: Call 'make_recipe' to create our fit recipe, this time providing + # the name and location of BOTH structure files + recipe = make_recipe(str(stru1_path), str(stru2_path), str(gr_path)) + + # Tell the Fit Recipe we want to write the maximum amount of + # information to the terminal during fitting. + recipe.fithooks[0].verbose = 3 + + # 24: As before, we fix all parameters, create a list of tags and, + # loop over them refining sequentially. + recipe.fix("all") + + tags = ["lat", "scale", "adp", "d1", "all"] + for tag in tags: + recipe.free(tag) + least_squares(recipe.residual, recipe.values, x_scale="jac") + + # 25 Write the fitted data to a file. + profile = recipe.crystal.profile + profile.savetxt(fitdir / f"{basename}.fit") + + # 24 Print the fit results to the terminal. + res = FitResults(recipe) + res.printResults() + + # 25 Write the fit results to a file. + header = "crystal_HF.\n" + res.saveResults(resdir / f"{basename}.res", header=header) + + # 26 Write a plot of the fit to a (pdf) file. + plot_results(recipe, figdir / basename) + + # End of function + + +# This tells python to run the 'main' function we defined above. +if __name__ == "__main__": + main() + +# End of file diff --git a/docs/examples/pdf/ch06RefineCrystalStructureGen/data/BaZn2As2.cif b/docs/examples/pdf/ch06RefineCrystalStructureGen/data/BaZn2As2.cif new file mode 100644 index 0000000..74f3f2a --- /dev/null +++ b/docs/examples/pdf/ch06RefineCrystalStructureGen/data/BaZn2As2.cif @@ -0,0 +1,110 @@ +#(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. +data_417000-ICSD +_database_code_ICSD 417000 +_audit_creation_date 2008-02-01 +_chemical_name_systematic 'Barium dizinc diarsenide - beta' +_chemical_formula_structural 'Ba Zn2 As2' +_chemical_formula_sum 'As2 Ba1 Zn2' +_chemical_name_structure_type BaZn2P2 +_exptl_crystal_density_diffrn 6.02 +_publ_section_title + +; +Neue Arsenide mit Th Cr2 Si2- oder einer damit verwandten Struktur: Die +Verbindungen A Rh2 As2 (A: Eu,Sr,Ba) und Ba Zn2 As2 +; +loop_ +_citation_id +_citation_journal_full +_citation_year +_citation_journal_volume +_citation_page_first +_citation_page_last +_citation_journal_id_ASTM +primary 'Zeitschrift fuer Naturforschung, B: Chemical Sciences' 2007 62 155 161 +ZNBSEN +loop_ +_publ_author_name +'Hellmann, A.' +'Loehken, A.' +'Wurth, A.' +'Mewis, A.' +_cell_length_a 4.1200(10) +_cell_length_b 4.1200(10) +_cell_length_c 13.5780(10) +_cell_angle_alpha 90. +_cell_angle_beta 90. +_cell_angle_gamma 90. +_cell_volume 230.48 +_cell_formula_units_Z 2 +_symmetry_space_group_name_H-M 'I 4/m m m' +_symmetry_Int_Tables_number 139 +_refine_ls_R_factor_all 0.041 +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 'y, x, -z' +2 '-y, -x, -z' +3 '-y, x, -z' +4 'y, -x, -z' +5 '-x, y, -z' +6 'x, -y, -z' +7 'x, y, -z' +8 '-x, -y, -z' +9 '-y, -x, z' +10 'y, x, z' +11 'y, -x, z' +12 '-y, x, z' +13 'x, -y, z' +14 '-x, y, z' +15 '-x, -y, z' +16 'x, y, z' +17 'y+1/2, x+1/2, -z+1/2' +18 '-y+1/2, -x+1/2, -z+1/2' +19 '-y+1/2, x+1/2, -z+1/2' +20 'y+1/2, -x+1/2, -z+1/2' +21 '-x+1/2, y+1/2, -z+1/2' +22 'x+1/2, -y+1/2, -z+1/2' +23 'x+1/2, y+1/2, -z+1/2' +24 '-x+1/2, -y+1/2, -z+1/2' +25 '-y+1/2, -x+1/2, z+1/2' +26 'y+1/2, x+1/2, z+1/2' +27 'y+1/2, -x+1/2, z+1/2' +28 '-y+1/2, x+1/2, z+1/2' +29 'x+1/2, -y+1/2, z+1/2' +30 '-x+1/2, y+1/2, z+1/2' +31 '-x+1/2, -y+1/2, z+1/2' +32 'x+1/2, y+1/2, z+1/2' +loop_ +_atom_type_symbol +_atom_type_oxidation_number +Ba0+ 0 +Zn0+ 0 +As0+ 0 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_B_iso_or_equiv +_atom_site_occupancy +_atom_site_attached_hydrogens +Ba1 Ba0+ 2 a 0. 0. 0. 0.0153(4) 1 0 +Zn1 Zn0+ 4 d 0. 0.5 0.25 0.0123(3) 1 0 +As1 As0+ 4 e 0. 0. 0.3635(1) 0.0097(3) 1 0 +loop_ +_atom_site_aniso_label +_atom_site_aniso_type_symbol +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_12 +_atom_site_aniso_U_13 +_atom_site_aniso_U_23 +Ba1 Ba0+ 0.0140(3) 0.0140(3) 0.0178(4) 0. 0. 0. +Zn1 Zn0+ 0.0125(3) 0.0125(3) 0.0120(4) 0. 0. 0. +As1 As0+ 0.0106(3) 0.0106(3) 0.0078(4) 0. 0. 0. +#End of TTdata_417000-ICSD diff --git a/docs/examples/pdf/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr b/docs/examples/pdf/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr new file mode 100644 index 0000000..f188711 --- /dev/null +++ b/docs/examples/pdf/ch06RefineCrystalStructureGen/data/BaZn2As2_K-Mn-doped_300K.gr @@ -0,0 +1,10022 @@ +# xPDFsuite Configuration # +[PDF] +wavelength = 0.18 +dataformat = QA +inputfile = Ba0.7K0.3(Zn0.85Mn0.15)2As2_300K-00318_qspace.chi +backgroundfile = kapton_bkgd_100K-00176_qspace.chi +mode = xray +bgscale = 2.27538201184 +composition = Ni +outputtype = gr +qmaxinst = 25.0 +qmin = 0.1 +qmax = 25.0 +rmax = 100.0 +rmin = 0.0 +rstep = 0.01 +rpoly = 0.9 + +#### start data +#S 1 +#L r($\AA$) G($\AA^{-2}$) +0 0 +0.01 -6.14514e-15 +0.02 1.04667e-12 +0.03 2.50755e-11 +0.04 2.67286e-10 +0.05 1.74448e-09 +0.06 8.18042e-09 +0.07 3.02532e-08 +0.08 9.35533e-08 +0.09 2.51493e-07 +0.1 6.03813e-07 +0.11 1.32015e-06 +0.12 2.66636e-06 +0.13 5.02893e-06 +0.14 8.93019e-06 +0.15 1.50243e-05 +0.16 2.40616e-05 +0.17 3.68067e-05 +0.18 5.38972e-05 +0.19 7.5627e-05 +0.2 0.000101647 +0.21 0.000130577 +0.22 0.000159528 +0.23 0.000183559 +0.24 0.000194366 +0.25 0.000180595 +0.26 0.000127209 +0.27 1.4699e-05 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in Chapter 7 of the 'PDF to the People' book for +additional explanation of the code. + +This Diffpy-CMI script will carry out a structural refinement of a +measured PDF from Ba0.7K0.3Zn1.7Mn0.3As2. It is the same refinement as +is done using PDFgui in this chapter of the book, only this time using +Diffpy-CMI. +""" + +# 1: Import relevant system packages that we will need... +from pathlib import Path + +import matplotlib.pyplot as plt +import numpy as np +from bg_mpl_stylesheets.styles import all_styles +from scipy.optimize import least_squares + +# ... and the relevant CMI packages +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) +from diffpy.srfit.pdf import PDFGenerator, PDFParser +from diffpy.srfit.structure import constrainAsSpaceGroup +from diffpy.structure.atom import Atom +from diffpy.structure.parsers import getParser + +plt.style.use(all_styles["bg-style"]) + +# Config ############################## +# 2: Give a file path to where your pdf (.gr) and (.cif) files are located. +PWD = Path(__file__).parent.absolute() +DPATH = PWD.parent.parent / "data" + +# 3: Give an identifying name for the refinement. +FIT_ID = "Fit_Ba0.7K0.3Zn1.7Mn0.3As2" + +# 4: Specify the names of the input PDF and cif files. +GR_NAME = "BaZn2As2_K-Mn-doped_300K.gr" +CIF_NAME = "BaZn2As2.cif" + +# Experimental PDF Config ###################### +# 5: Specify the min, max, and step r-values of +# the PDF (that we want to fit over) +# also, specify the Q_max and Q_min values used to reduce the PDF. +PDF_RMIN = 1.5 +PDF_RMAX = 30 +PDF_RSTEP = 0.01 +QMAX = 25 +QMIN = 0.1 + +# PDF initialize refinable variables ############# +# 6: In this case, initial values for the tetragonal lattice +# parameters and ADPs will be taken directly from the .cif +# structure, so we don't need to specify them here. +SCALE_I = 0.4 +DELTA1_I = 1.6 +K_FRAC_I = 0.30 +MN_FRAC_I = 0.15 + +# 7: Instrumental will be fixed based on values obtained from a +# separate calibration step. These are hard-coded here. +QDAMP_I = 0.03842 +QBROAD_I = 0.01707 + +# If we want to run using multiprocessors, we can switch this to 'True'. +# This requires that the 'psutil' python package installed. +RUN_PARALLEL = False + + +# Functions that will carry out the refinement ################## +# 8: We define a function 'make_recipe' to make the recipe that the +# fit will follow. +def make_recipe(cif_path, dat_path): + """Creates and returns a Fit Recipe object. + + Parameters + ---------- + cif_path : string, The full path to the structure CIF file to load. + dat_path : string, The full path to the PDF data to be fit. + + Returns + ---------- + recipe : The initialized Fit Recipe object using the datname and + structure path provided. + """ + # 9: Create a CIF file parsing object, parse and load the structure, and + # grab the space group name. + p_cif = getParser("cif") + stru1 = p_cif.parseFile(cif_path) + sg = p_cif.spacegroup.short_name + stru1.anisotropy = True + + # 10 Here we have something new. The cif file we loaded is for BaZn2As, + # But our sample contains K on the Ba site. and Mn on the Zn site. + # we need to add some atoms, so we loop over all atoms in the structure, + # and if the atom element matches "Ba" or "Zn" we add a K or Zn at the same + # coordinates, respectively. + for atom in stru1: + if "Ba" in atom.element: + stru1.addNewAtom(Atom("K", xyz=atom.xyz)) + elif "Zn" in atom.element: + stru1.addNewAtom(Atom("Mn", xyz=atom.xyz)) + + # 11: Create a Profile object for the experimental dataset and + # tell this profile the range and mesh of points in r-space. + profile = Profile() + parser = PDFParser() + parser.parseFile(dat_path) + profile.loadParsedData(parser) + profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP) + + # 12: Create a PDF Generator object for a periodic structure model. + generator_crystal1 = PDFGenerator("G1") + generator_crystal1.setStructure(stru1, periodic=True) + + # 13: Create a Fit Contribution object. + contribution = FitContribution("crystal") + contribution.addProfileGenerator(generator_crystal1) + + # If you have a multi-core computer (you probably do), run your refinement + # in parallel! + if RUN_PARALLEL: + try: + import multiprocessing + from multiprocessing import Pool + + import psutil + except ImportError: + print( + "\nYou don't appear to have the necessary packages for " + "parallelization" + ) + syst_cores = multiprocessing.cpu_count() + cpu_percent = psutil.cpu_percent() + avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores)) + ncpu = int(np.max([1, avail_cores])) + pool = Pool(processes=ncpu) + generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map) + + # 14: Set the Fit Contribution profile to the Profile object. + contribution.setProfile(profile, xname="r") + + # 15: Set an equation, based on your PDF generators. This is + # again a simple case, with only a scale and a single PDF generator. + contribution.setEquation("s1*G1") + + # 16: Create the Fit Recipe object that holds all the details of the fit. + recipe = FitRecipe() + recipe.addContribution(contribution) + + # 17: Initialize the instrument parameters, Q_damp and Q_broad, and + # assign Q_max and Q_min. + generator_crystal1.qdamp.value = QDAMP_I + generator_crystal1.qbroad.value = QBROAD_I + generator_crystal1.setQmax(QMAX) + generator_crystal1.setQmin(QMIN) + + # 18: Add, initialize, and tag the scale variable. + recipe.addVar(contribution.s1, SCALE_I, tag="scale") + + # 19: Use the srfit function constrainAsSpaceGroup to constrain + # the lattice and ADP parameters according to the I4/mmm space + # group setting. + spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg) + + for par in spacegroupparams.latpars: + recipe.addVar(par, fixed=False, tag="lat") + for par in spacegroupparams.adppars: + recipe.addVar(par, fixed=False, tag="adp") + for par in spacegroupparams.xyzpars: + recipe.addVar(par, fixed=False, tag="xyz") + + # 20: Add delta, but not instrumental parameters to Fit Recipe. + recipe.addVar( + generator_crystal1.delta1, name="Delta1", value=DELTA1_I, tag="d1" + ) + + # 21: This is also new. We would like to refine the occupancy of + # both Mn and K, so we need to add two new parameters, here called + # 'Mn_occ' and 'K_occ.' We give them the tag 'occs' and we initialize + # them with reasonable values as defined above. + recipe.newVar(name="Mn_occ", value=MN_FRAC_I, fixed=True, tag="occs") + recipe.newVar(name="K_occ", value=K_FRAC_I, fixed=True, tag="occs") + + # 22: Now, we want to constrain the occupancy of sites appropriately. + # To do this, we loop over all atoms in the structure, and if the + # atom label matches a pattern, we constrain the occuapncy appropriately. + for atom in recipe.crystal.G1.phase.atoms: + if "Ba" in atom.atom.label: + recipe.constrain(atom.occupancy, "1.0 - K_occ") + if "K" in atom.atom.label: + recipe.constrain(atom.occupancy, "K_occ") + if "Zn" in atom.atom.label: + recipe.constrain(atom.occupancy, "1.0 - Mn_occ") + if "Mn" in atom.atom.label: + recipe.constrain(atom.occupancy, "Mn_occ") + + # 23: Return the Fit Recipe object to be optimized. + return recipe + + # End of function + + +# 24: We create a useful function 'plot_results' for writing a plot +# of the fit to disk. +def plot_results(recipe, fig_name): + """Creates plots of the fitted PDF and residual, and writes them to + disk as *.pdf files. + + Parameters + ---------- + recipe : The optimized Fit Recipe object containing the PDF data + we wish to plot. + fig_name : Path object, the full path to the figure file to create.. + + Returns + ---------- + None + """ + if not isinstance(fig_name, Path): + fig_name = Path(fig_name) + + plt.clf() + plt.close("all") + + # Get an array of the r-values we fitted over. + r = recipe.crystal.profile.x + + # Get an array of the observed PDF. + g = recipe.crystal.profile.y + + # Get an array of the calculated PDF. + gcalc = recipe.crystal.profile.ycalc + + # Make an array of identical shape as g which is offset from g. + diffzero = -0.65 * max(g) * np.ones_like(g) + + # Calculate the residual (difference) array and offset it vertically. + diff = g - gcalc + diffzero + + # Create a figure and an axis on which to plot + fig, ax1 = plt.subplots(1, 1) + + # Plot the difference offset line + ax1.plot(r, diffzero, lw=1.0, ls="--", c="black") + + # Plot the measured data + ax1.plot( + r, + g, + ls="None", + marker="o", + ms=5, + mew=0.2, + mfc="None", + label="G(r) Data", + ) + + # Plot the calculated data + ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit") + + # Plot the difference + ax1.plot(r, diff, lw=1.2, label="G(r) diff") + + # Let's label the axes! + ax1.set_xlabel(r"r ($\mathrm{\AA}$)") + ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)") + + # Tune the tick markers. We are picky! + ax1.tick_params(axis="both", which="major", top=True, right=True) + + # Set the boundaries on the x-axis + ax1.set_xlim(r[0], r[-1]) + + # We definitely want a legend! + ax1.legend() + + # Let's use a tight layout. Shun wasted space! + plt.tight_layout() + + # This is going to make a figure pop up on screen for you to view. + # The script will pause until you close the figure! + plt.show() + + # Let's save the figure! + fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf") + + # End of function + + +# 25: We again create a 'main' function to be run when we execute the script. +def main(): + """This will run by default when the file is executed using "python + file.py" in the command line. + + Parameters + ---------- + None + + Returns + ---------- + None + """ + + # Make some folders to store our output files. + resdir = PWD / "res" + fitdir = PWD / "fit" + figdir = PWD / "fig" + + folders = [resdir, fitdir, figdir] + + for folder in folders: + if not folder.exists(): + folder.mkdir() + + # Establish the location of the data and a name for our fit. + gr_path = DPATH / GR_NAME + basename = FIT_ID + print(basename) + + # Establish the full path of the CIF file with the structure of interest. + stru_path = DPATH / CIF_NAME + + # 26: Call 'make_recipe' to create our fit recipe. + recipe = make_recipe(str(stru_path), str(gr_path)) + + # Tell the Fit Recipe we want to write the maximum amount of + # information to the terminal during fitting. + recipe.fithooks[0].verbose = 3 + + # 27: As before, we fix all parameters, create a list of tags and, + # loop over them refining sequentially. We've added our new 'occs' + # tag to the list. + recipe.fix("all") + tags = ["lat", "scale", "adp", "d1", "occs", "all"] + for tag in tags: + recipe.free(tag) + least_squares(recipe.residual, recipe.values, x_scale="jac") + + # 28: Write the fitted data to a file. + profile = recipe.crystal.profile + profile.savetxt(fitdir / f"{basename}.fit") + + # 29: Print the fit results to the terminal. + res = FitResults(recipe) + res.printResults() + + # 30: Write the fit results to a file. + header = "crystal_HF.\n" + res.saveResults(resdir / f"{basename}.res", header=header) + + # 31: Write a plot of the fit to a (pdf) file. + plot_results(recipe, figdir / basename) + + # End of function + + +# This tells python to run the 'main' function we defined above. +if __name__ == "__main__": + main() + +# End of file diff --git a/docs/examples/pdf/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif b/docs/examples/pdf/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif new file mode 100644 index 0000000..6c3e904 --- /dev/null +++ b/docs/examples/pdf/ch06RefineCrystalStructureGen/solutions/pdfgui/BaZn2As2_mod.cif @@ -0,0 +1,114 @@ +#(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. +data_417000-ICSD +_database_code_ICSD 417000 +_audit_creation_date 2008-02-01 +_chemical_name_systematic 'Barium dizinc diarsenide - beta' +_chemical_formula_structural 'Ba Zn2 As2' +_chemical_formula_sum 'As2 Ba1 Zn2' +_chemical_name_structure_type BaZn2P2 +_exptl_crystal_density_diffrn 6.02 +_publ_section_title + +; +Neue Arsenide mit Th Cr2 Si2- oder einer damit verwandten Struktur: Die +Verbindungen A Rh2 As2 (A: Eu,Sr,Ba) und Ba Zn2 As2 +; +loop_ +_citation_id +_citation_journal_full +_citation_year +_citation_journal_volume +_citation_page_first +_citation_page_last +_citation_journal_id_ASTM +primary 'Zeitschrift fuer Naturforschung, B: Chemical Sciences' 2007 62 155 161 +ZNBSEN +loop_ +_publ_author_name +'Hellmann, A.' +'Loehken, A.' +'Wurth, A.' +'Mewis, A.' +_cell_length_a 4.1200(10) +_cell_length_b 4.1200(10) +_cell_length_c 13.5780(10) +_cell_angle_alpha 90. +_cell_angle_beta 90. +_cell_angle_gamma 90. +_cell_volume 230.48 +_cell_formula_units_Z 2 +_symmetry_space_group_name_H-M 'I 4/m m m' +_symmetry_Int_Tables_number 139 +_refine_ls_R_factor_all 0.041 +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 'y, x, -z' +2 '-y, -x, -z' +3 '-y, x, -z' +4 'y, -x, -z' +5 '-x, y, -z' +6 'x, -y, -z' +7 'x, y, -z' +8 '-x, -y, -z' +9 '-y, -x, z' +10 'y, x, z' +11 'y, -x, z' +12 '-y, x, z' +13 'x, -y, z' +14 '-x, y, z' +15 '-x, -y, z' +16 'x, y, z' +17 'y+1/2, x+1/2, -z+1/2' +18 '-y+1/2, -x+1/2, -z+1/2' +19 '-y+1/2, x+1/2, -z+1/2' +20 'y+1/2, -x+1/2, -z+1/2' +21 '-x+1/2, y+1/2, -z+1/2' +22 'x+1/2, -y+1/2, -z+1/2' +23 'x+1/2, y+1/2, -z+1/2' +24 '-x+1/2, -y+1/2, -z+1/2' +25 '-y+1/2, -x+1/2, z+1/2' +26 'y+1/2, x+1/2, z+1/2' +27 'y+1/2, -x+1/2, z+1/2' +28 '-y+1/2, x+1/2, z+1/2' +29 'x+1/2, -y+1/2, z+1/2' +30 '-x+1/2, y+1/2, z+1/2' +31 '-x+1/2, -y+1/2, z+1/2' +32 'x+1/2, y+1/2, z+1/2' +loop_ +_atom_type_symbol +_atom_type_oxidation_number +Ba0+ 0 +Zn0+ 0 +As0+ 0 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_B_iso_or_equiv +_atom_site_occupancy +_atom_site_attached_hydrogens +Ba1 Ba 2 a 0. 0. 0. 0.0153(4) 0.7 0 +K1 K 2 a 0. 0. 0. 0.0153(4) 0.3 0 +Zn1 Zn 4 d 0. 0.5 0.25 0.0123(3) 0.85 0 +Zn1 Mn 4 d 0. 0.5 0.25 0.0123(3) 0.15 0 +As1 As 4 e 0. 0. 0.3635(1) 0.0097(3) 1 0 +loop_ +_atom_site_aniso_label +_atom_site_aniso_type_symbol +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_12 +_atom_site_aniso_U_13 +_atom_site_aniso_U_23 +Ba1 Ba 0.0140(3) 0.0140(3) 0.0178(4) 0. 0. 0. +K1 K 0.0140(3) 0.0140(3) 0.0178(4) 0. 0. 0. +Zn1 Zn 0.0125(3) 0.0125(3) 0.0120(4) 0. 0. 0. +Mn1 Mn 0.0125(3) 0.0125(3) 0.0120(4) 0. 0. 0. +As1 As 0.0106(3) 0.0106(3) 0.0078(4) 0. 0. 0. +#End of TTdata_417000-ICSD diff --git a/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr new file mode 100644 index 0000000..59e6387 --- /dev/null +++ b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_150K.gr @@ -0,0 +1,10027 @@ +# xPDFsuite Configuration # +[PDF] +wavelength = 0.1 +dataformat = QA +inputfile = x0_20171023-032859__150.0K_001.chi +backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi +mode = xray +bgscale = 1.0 +composition = SrFe2As2 +outputtype = gr +qmaxinst = 25.0 +qmin = 0.4 +qmax = 25.0 +rmax = 100.0 +rmin = 0.0 +rstep = 0.01 +rpoly = 0.7 + +[Misc] +inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d +savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d +backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi + +#### start data +#S 1 +#L r($\AA$) G($\AA^{-2}$) +0 0 +0.01 0.000354083 +0.02 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0000000..fd4065c --- /dev/null +++ b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_180K.gr @@ -0,0 +1,10027 @@ +# xPDFsuite Configuration # +[PDF] +wavelength = 0.1 +dataformat = QA +inputfile = x0_20171023-034642__180.0K_001.chi +backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi +mode = xray +bgscale = 1.0 +composition = SrFe2As2 +outputtype = gr +qmaxinst = 25.0 +qmin = 0.4 +qmax = 25.0 +rmax = 100.0 +rmin = 0.0 +rstep = 0.01 +rpoly = 0.7 + +[Misc] +inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d +savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d +backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi + +#### start data +#S 1 +#L r($\AA$) G($\AA^{-2}$) +0 0 +0.01 0.00026731 +0.02 0.000516796 +0.03 0.000732989 +0.04 0.000902352 +0.05 0.00101393 +0.06 0.00105974 +0.07 0.00103483 +0.08 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b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_186K.gr new file mode 100644 index 0000000..d509c65 --- /dev/null +++ b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_186K.gr @@ -0,0 +1,10027 @@ +# xPDFsuite Configuration # +[PDF] +wavelength = 0.1 +dataformat = QA +inputfile = x0_20171023-035001__186.0K_001.chi +backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi +mode = xray +bgscale = 1.0 +composition = SrFe2As2 +outputtype = gr +qmaxinst = 25.0 +qmin = 0.4 +qmax = 25.0 +rmax = 100.0 +rmin = 0.0 +rstep = 0.01 +rpoly = 0.7 + +[Misc] +inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d +savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d +backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi + +#### start data +#S 1 +#L r($\AA$) G($\AA^{-2}$) +0 0 +0.01 0.000351352 +0.02 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a/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_192K.gr b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_192K.gr new file mode 100644 index 0000000..420621e --- /dev/null +++ b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_192K.gr @@ -0,0 +1,10027 @@ +# xPDFsuite Configuration # +[PDF] +wavelength = 0.1 +dataformat = QA +inputfile = x0_20171023-035354__192.0K_001.chi +backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi +mode = xray +bgscale = 1.0 +composition = SrFe2As2 +outputtype = gr +qmaxinst = 25.0 +qmin = 0.4 +qmax = 25.0 +rmax = 100.0 +rmin = 0.0 +rstep = 0.01 +rpoly = 0.7 + +[Misc] +inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d +savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d +backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi + +#### start data 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--git a/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_198K.gr b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_198K.gr new file mode 100644 index 0000000..f2d9e28 --- /dev/null +++ b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_198K.gr @@ -0,0 +1,10027 @@ +# xPDFsuite Configuration # +[PDF] +wavelength = 0.1 +dataformat = QA +inputfile = x0_20171023-035714__198.0K_001.chi +backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi +mode = xray +bgscale = 1.0 +composition = SrFe2As2 +outputtype = gr +qmaxinst = 25.0 +qmin = 0.4 +qmax = 25.0 +rmax = 100.0 +rmin = 0.0 +rstep = 0.01 +rpoly = 0.7 + +[Misc] +inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d +savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d +backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi + +#### 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a/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_234K.gr b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_234K.gr new file mode 100644 index 0000000..a78a93a --- /dev/null +++ b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_234K.gr @@ -0,0 +1,10027 @@ +# xPDFsuite Configuration # +[PDF] +wavelength = 0.1 +dataformat = QA +inputfile = x0_20171023-041820__234.0K_001.chi +backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi +mode = xray +bgscale = 1.0 +composition = SrFe2As2 +outputtype = gr +qmaxinst = 25.0 +qmin = 0.4 +qmax = 25.0 +rmax = 100.0 +rmin = 0.0 +rstep = 0.01 +rpoly = 0.7 + +[Misc] +inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d +savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d +backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi + +#### start data 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b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_240K.gr new file mode 100644 index 0000000..5eed0bc --- /dev/null +++ b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_240K.gr @@ -0,0 +1,10027 @@ +# xPDFsuite Configuration # +[PDF] +wavelength = 0.1 +dataformat = QA +inputfile = x0_20171023-042141__240.0K_001.chi +backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi +mode = xray +bgscale = 1.0 +composition = SrFe2As2 +outputtype = gr +qmaxinst = 25.0 +qmin = 0.4 +qmax = 25.0 +rmax = 100.0 +rmin = 0.0 +rstep = 0.01 +rpoly = 0.7 + +[Misc] +inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d +savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d +backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi + +#### start data +#S 1 +#L r($\AA$) G($\AA^{-2}$) +0 0 +0.01 0.000219393 +0.02 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b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_246K.gr new file mode 100644 index 0000000..eba880f --- /dev/null +++ b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_246K.gr @@ -0,0 +1,10027 @@ +# xPDFsuite Configuration # +[PDF] +wavelength = 0.1 +dataformat = QA +inputfile = x0_20171023-042535__246.0K_001.chi +backgroundfile = kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi +mode = xray +bgscale = 1.0 +composition = SrFe2As2 +outputtype = gr +qmaxinst = 25.0 +qmin = 0.4 +qmax = 25.0 +rmax = 100.0 +rmin = 0.0 +rstep = 0.01 +rpoly = 0.7 + +[Misc] +inputdir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/chi_fit2d +savedir = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/x0/x0_8/pdf_fit2d +backgroundfilefull = /home/ben/scatteringdata/2017_03_NOMAD-C4/xray/OctoberBeamtime/kapton_1mmOD_20171019-202628_0ea754_001_fit2d.chi + +#### start data +#S 1 +#L r($\AA$) G($\AA^{-2}$) +0 0 +0.01 0.000253246 +0.02 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a/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_orthorhombic.cif b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_orthorhombic.cif new file mode 100644 index 0000000..26fff7a --- /dev/null +++ b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_orthorhombic.cif @@ -0,0 +1,314 @@ +data_2_publ + +#============================================================================= +# this information describes the project, paper etc. for the CIF # +# Acta Cryst. Section C papers and editorial correspondence is generated # +# from the information in this section # +# # +# (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # +# Version 14 December 1998 # +#============================================================================= +# 1. SUBMISSION DETAILS + +_publ_contact_author_name ? # Name of author for correspondence +_publ_contact_author_address # Address of author for correspondence +; ? +; +_publ_contact_author_email ? +_publ_contact_author_fax ? +_publ_contact_author_phone ? + +_publ_contact_letter +; ? +; + +_publ_requested_journal ? +_publ_requested_coeditor_name ? +_publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO + +#============================================================================== + +# 2. PROCESSING SUMMARY (IUCr Office Use Only) + +_journal_data_validation_number ? + +_journal_date_recd_electronic ? +_journal_date_to_coeditor ? +_journal_date_from_coeditor ? +_journal_date_accepted ? +_journal_date_printers_first ? +_journal_date_printers_final ? +_journal_date_proofs_out ? +_journal_date_proofs_in ? +_journal_coeditor_name ? +_journal_coeditor_code ? +_journal_coeditor_notes +; ? +; +_journal_techeditor_code ? +_journal_techeditor_notes +; ? +; +_journal_coden_ASTM ? +_journal_name_full ? +_journal_year ? +_journal_volume ? +_journal_issue ? +_journal_page_first ? +_journal_page_last ? +_journal_paper_category ? +_journal_suppl_publ_number ? +_journal_suppl_publ_pages ? + +#============================================================================== + +# 3. TITLE AND AUTHOR LIST + +_publ_section_title +; ? +; +_publ_section_title_footnote +; ? +; + +# The loop structure below should contain the names and addresses of all +# authors, in the required order of publication. Repeat as necessary. + +loop_ + _publ_author_name + _publ_author_footnote + _publ_author_address + ? #<--'Last name, first name' +; ? +; +; ? +; + +#============================================================================== + +# 4. TEXT + +_publ_section_synopsis +; ? +; +_publ_section_abstract +; ? +; +_publ_section_comment +; ? +; +_publ_section_exptl_prep # Details of the preparation of the sample(s) + # should be given here. +; ? +; +_publ_section_exptl_refinement +; ? +; +_publ_section_references +; ? +; +_publ_section_figure_captions +; ? +; +_publ_section_acknowledgements +; ? +; + +#============================================================================= +# 5. OVERALL REFINEMENT & COMPUTING DETAILS + +_refine_special_details +; ? +; +_pd_proc_ls_special_details +; ? +; + +# The following items are used to identify the programs used. +_computing_molecular_graphics ? +_computing_publication_material ? + +_refine_ls_weighting_scheme ? +_refine_ls_weighting_details ? +_refine_ls_hydrogen_treatment ? +_refine_ls_extinction_method ? +_refine_ls_extinction_coef ? +_refine_ls_number_constraints ? + +_refine_ls_restrained_S_all ? +_refine_ls_restrained_S_obs ? + +#============================================================================== +# 6. SAMPLE PREPARATION DATA + +# (In the unusual case where multiple samples are used in a single +# Rietveld study, this information should be moved into the phase +# blocks) + +# The following three fields describe the preparation of the material. +# The cooling rate is in K/min. The pressure at which the sample was +# prepared is in kPa. The temperature of preparation is in K. + +_pd_prep_cool_rate ? +_pd_prep_pressure ? +_pd_prep_temperature ? + +_pd_char_colour ? # use ICDD colour descriptions +data_2_overall + +_refine_ls_shift/su_max 0.02 +_refine_ls_shift/su_mean 0.00 +_computing_structure_refinement GSAS +_refine_ls_number_parameters 53 +_refine_ls_goodness_of_fit_all 5.15 +_refine_ls_number_restraints 0 +_refine_ls_matrix_type full + +# pointers to the phase blocks +loop_ _pd_phase_block_id + 2016-09-21T20:35|2_phase1|Keith_Taddei|| +# pointers to the diffraction patterns +loop_ _pd_block_diffractogram_id + ? + +# Information for phase 1 +data_2_phase_1 + +_pd_block_id + 2016-09-21T20:35|2_phase1|Keith_Taddei|| + +#============================================================================== +# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA + +_pd_char_particle_morphology ? + +_chemical_name_systematic +; ? +; +_chemical_name_common ? +_chemical_formula_moiety ? +_chemical_formula_structural ? +_chemical_formula_analytical ? +_chemical_melting_point ? +_chemical_compound_source ? # for minerals and + # natural products +_symmetry_space_group_name_Hall ? + +_exptl_crystal_F_000 ? +_exptl_crystal_density_diffrn ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_method ? + +_cell_measurement_temperature ? + +_cell_special_details +; ? +; + +_geom_special_details ? + +# The following item identifies the program(s) used (if appropriate). +_computing_structure_solution ? + +#============================================================================== + +# 8. Phase information from GSAS + +_pd_phase_name + "from C:/GSAS/MyWork/SrNaFeAs/Base/11bm/7.cif" +_cell_length_a 5.56067000 +_cell_length_b 5.54771583 +_cell_length_c 12.3350210 +_cell_angle_alpha 90.0 +_cell_angle_beta 90.0 +_cell_angle_gamma 90.0 +_cell_volume 373.101(6) +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_H-M "F m m m" +loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz + 1 +x,+y,+z + 2 -x,+y,+z + 3 +x,-y,+z + 4 -x,-y,+z + -1 -x,-y,-z + -2 +x,-y,-z + -3 -x,+y,-z + -4 +x,+y,-z + 101 +x,+y+1/2,+z+1/2 + 102 -x,+y+1/2,+z+1/2 + 103 +x,-y+1/2,+z+1/2 + 104 -x,-y+1/2,+z+1/2 + -101 -x,-y+1/2,-z+1/2 + -102 +x,-y+1/2,-z+1/2 + -103 -x,+y+1/2,-z+1/2 + -104 +x,+y+1/2,-z+1/2 + 201 +x+1/2,+y,+z+1/2 + 202 -x+1/2,+y,+z+1/2 + 203 +x+1/2,-y,+z+1/2 + 204 -x+1/2,-y,+z+1/2 + -201 -x+1/2,-y,-z+1/2 + -202 +x+1/2,-y,-z+1/2 + -203 -x+1/2,+y,-z+1/2 + -204 +x+1/2,+y,-z+1/2 + 301 +x+1/2,+y+1/2,+z + 302 -x+1/2,+y+1/2,+z + 303 +x+1/2,-y+1/2,+z + 304 -x+1/2,-y+1/2,+z + -301 -x+1/2,-y+1/2,-z + -302 +x+1/2,-y+1/2,-z + -303 -x+1/2,+y+1/2,-z + -304 +x+1/2,+y+1/2,-z + +# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS + + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_thermal_displace_type + _atom_site_U_iso_or_equiv + _atom_site_symmetry_multiplicity +Sr +Sr1 0.0 0.0 0.0 1.0 Uiso 0.00521(25) 4 +Fe +Fe1 0.25 0.25 0.25 1.0 Uiso 0.00111(7) 8 +As +As1 0.0 0.0 0.36046(9) 1.0 Uiso 0.00132(12) 8 + +loop_ _atom_type_symbol + _atom_type_number_in_cell + Sr 4.0 + Fe 8.0 + As 8.0 + +# If you change Z, be sure to change all 3 of the following +_chemical_formula_sum "As Fe Na0.14 Sr0.35" +_chemical_formula_weight 165.21 +_cell_formula_units_Z 8 + +# MOLECULAR GEOMETRY + +loop_ + _geom_bond_atom_site_label_1 + _geom_bond_atom_site_label_2 + _geom_bond_distance + _geom_bond_site_symmetry_1 + _geom_bond_site_symmetry_2 + _geom_bond_publ_flag + ? ? ? ? ? ? + +loop_ + _geom_angle_atom_site_label_1 + _geom_angle_atom_site_label_2 + _geom_angle_atom_site_label_3 + _geom_angle + _geom_angle_site_symmetry_1 + _geom_angle_site_symmetry_2 + _geom_angle_site_symmetry_3 + _geom_angle_publ_flag + ? ? ? ? ? ? ? ? +#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# diff --git a/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif new file mode 100644 index 0000000..1d4eb8a --- /dev/null +++ b/docs/examples/pdf/ch07StructuralPhaseTransitions/data/SrFe2As2_tetragonal.cif @@ -0,0 +1,105 @@ +#(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. +data_192300-ICSD +_database_code_ICSD 192300 +_audit_creation_date 2015-02-01 +_chemical_name_systematic 'Barium sodium iron arsenide (0.7/0.3/2/2)' +_chemical_formula_structural '(Ba0.7 Na0.3) Fe2 As2' +_chemical_formula_sum 'As2 Ba0.7 Fe2 Na0.3' +_chemical_name_structure_type BaZn2P2 +_exptl_crystal_density_diffrn 6.07 +_cell_measurement_temperature 4. +_publ_section_title +'Structural, magnetic, and superconducting properties of Ba1-x Nax Fe2 As2' +loop_ +_citation_id +_citation_journal_full +_citation_year +_citation_journal_volume +_citation_page_first +_citation_page_last +_citation_journal_id_ASTM +primary 'Physical Review, Serie 3. B - Condensed Matter (18,1978-)' 2013 88 +094510-1 094510-8 PRBMDO +loop_ +_publ_author_name +'Avci, S.' +'Allred, J.M.' +'Chmaissem, O.' +'Chung, D.Y.' +'Rosenkranz, S.' +'Schlueter, J.A.' +'Claus, H.' +'Daoud-Aladine, A.' +'Khalyavin, D.D.' +'Manuel, P.' +'Llobet, A.' +'Suchomel, M.R.' +'Kanatzidis, M.G.' +'Osborn, R.' +_cell_length_a 3.93(2) +_cell_length_b 3.93(2) +_cell_length_c 12.37(6) +_cell_angle_alpha 90. +_cell_angle_beta 90. +_cell_angle_gamma 90. +_cell_volume 199.57 +_cell_formula_units_Z 2 +_symmetry_space_group_name_H-M 'I 4/m m m' +_symmetry_Int_Tables_number 139 +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 'y, x, -z' +2 '-y, -x, -z' +3 '-y, x, -z' +4 'y, -x, -z' +5 '-x, y, -z' +6 'x, -y, -z' +7 'x, y, -z' +8 '-x, -y, -z' +9 '-y, -x, z' +10 'y, x, z' +11 'y, -x, z' +12 '-y, x, z' +13 'x, -y, z' +14 '-x, y, z' +15 '-x, -y, z' +16 'x, y, z' +17 'y+1/2, x+1/2, -z+1/2' +18 '-y+1/2, -x+1/2, -z+1/2' +19 '-y+1/2, x+1/2, -z+1/2' +20 'y+1/2, -x+1/2, -z+1/2' +21 '-x+1/2, y+1/2, -z+1/2' +22 'x+1/2, -y+1/2, -z+1/2' +23 'x+1/2, y+1/2, -z+1/2' +24 '-x+1/2, -y+1/2, -z+1/2' +25 '-y+1/2, -x+1/2, z+1/2' +26 'y+1/2, x+1/2, z+1/2' +27 'y+1/2, -x+1/2, z+1/2' +28 '-y+1/2, x+1/2, z+1/2' +29 'x+1/2, -y+1/2, z+1/2' +30 '-x+1/2, y+1/2, z+1/2' +31 '-x+1/2, -y+1/2, z+1/2' +32 'x+1/2, y+1/2, z+1/2' +loop_ +_atom_type_symbol +_atom_type_oxidation_number +Sr2+ 2 +Na1+ 1 +Fe2+ 2.15 +As3- -3 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_B_iso_or_equiv +_atom_site_occupancy +_atom_site_attached_hydrogens +Sr1 Sr 2 a 0 0 0 0.5 1. 0 +Fe1 Fe 4 d 0 0.5 0.25 0.5 1. 0 +As1 As 4 e 0 0 0.360(17) 0.5 1. 0 +#End of TTdata_192300-ICSD diff --git a/docs/examples/pdf/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py b/docs/examples/pdf/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py new file mode 100644 index 0000000..654c50e --- /dev/null +++ b/docs/examples/pdf/ch07StructuralPhaseTransitions/solutions/diffpy-cmi/fitTSeries.py @@ -0,0 +1,382 @@ +"""Please see notes in Chapter 8 of the 'PDF to the People' book for +additional explanation of the code. + +This Diffpy-CMI script will carry out a structural refinement of a +measured PDF from SrFe2As2. It is the same refinement as is done using +PDFgui in this chapter of the book, only this time using Diffpy-CMI. +""" + +# 1: Import relevant system packages that we will need... +from pathlib import Path + +import matplotlib.pyplot as plt +import numpy as np +from bg_mpl_stylesheets.styles import all_styles +from scipy.optimize import least_squares + +# ... and the relevant CMI packages +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) +from diffpy.srfit.pdf import PDFGenerator, PDFParser +from diffpy.srfit.structure import constrainAsSpaceGroup +from diffpy.structure.parsers import getParser + +plt.style.use(all_styles["bg-style"]) + +# Config ############################## +# 2: Give a file path to where your pdf (.gr) and (.cif) files are located. +PWD = Path(__file__).parent.absolute() +DPATH = PWD.parent.parent / "data" + +# 3: Give an identifying name for the refinement. +FIT_ID_BASE = "Fit_SrFe2As2_" + +# 4: Specify the names of the input PDF and cif files. +GR_NAME_BASE = "SrFe2As2_" +CIF_NAME_BASE = GR_NAME_BASE + + +# Experimental PDF Config ###################### +# 6: Specify the min, max, and step r-values of +# the PDF (that we want to fit over) +# also, specify the Q_max and Q_min values used to reduce the PDF. +# Note here, we do our fitting over a coarser r-step to speed things up. +PDF_RMIN = 1.5 +PDF_RMAX = 50 +PDF_RSTEP = 0.07 +QMAX = 25 +QMIN = 0.1 + +# PDF initialize refinable variables ############# +# 7: In this case, initial values for the tetragonal lattice +# parameters and ADPs will be taken directly from the .cif +# structure, so we don't need to specify them here. +SCALE_I = 0.4 +DELTA2_I = 1.6 + +# 8: Instrumental will be fixed based on values obtained from a +# separate calibration step. These are hard-coded here. +QDAMP_I = 0.0349 +QBROAD_I = 0.0176 + +# If we want to run using multiprocessors, we can switch this to 'True'. +# This requires that the 'psutil' python package installed. +RUN_PARALLEL = False + +# These are options to make the 'least_squares' function a bit +# less picky about when we have reached a converged fit +OPTI_OPTS = {"ftol": 1e-3, "gtol": 1e-5, "xtol": 1e-4} + +# This flag turns off showing the plot between each temperature step. +# If we turn this on, the script will wait for you to close the plot +# between each temperature step. +SHOW_PLOT = False + + +# Functions that will carry out the refinement ################## +# 9: We define a function 'make_recipe' to make the recipe that the +# fit will follow. +def make_recipe(cif_path, dat_path): + """Creates and returns a Fit Recipe object. + + Parameters + ---------- + cif_path : string, The full path to the structure CIF file to load. + dat_path : string, The full path to the PDF data to be fit. + + Returns + ---------- + recipe : The initialized Fit Recipe object using the datname and + structure path provided. + """ + # 9: Create a CIF file parsing object, and use it to parse out + # relevant info and load the structure in the CIF file. This + # includes the space group of the structure. We need this so we + # can constrain the structure parameters later on. + p_cif = getParser("cif") + stru1 = p_cif.parseFile(cif_path) + sg = p_cif.spacegroup.short_name + + # 10: Create a Profile object for the experimental dataset and + # tell this profile the range and mesh of points in r-space. + profile = Profile() + parser = PDFParser() + parser.parseFile(dat_path) + profile.loadParsedData(parser) + profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP) + + # 11: Create a PDF Generator object for a periodic structure model. + generator_crystal1 = PDFGenerator("G1") + generator_crystal1.setStructure(stru1, periodic=True) + + # 12: Create a Fit Contribution object. + contribution = FitContribution("crystal") + contribution.addProfileGenerator(generator_crystal1) + + # If you have a multi-core computer (you probably do), run your + # refinement in parallel! + if RUN_PARALLEL: + try: + import multiprocessing + from multiprocessing import Pool + + import psutil + except ImportError: + print( + "\nYou don't appear to have the necessary packages for " + "parallelization" + ) + syst_cores = multiprocessing.cpu_count() + cpu_percent = psutil.cpu_percent() + avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores)) + ncpu = int(np.max([1, avail_cores])) + pool = Pool(processes=ncpu) + generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map) + + # 13: Set the Fit Contribution profile to the Profile object. + contribution.setProfile(profile, xname="r") + + # 14: Set an equation, based on your PDF generators. This is + # again a simple case, with only a scale and a single PDF generator. + contribution.setEquation("s1*G1") + + # 15: Create the Fit Recipe object that holds all the details of the fit. + recipe = FitRecipe() + recipe.addContribution(contribution) + + # 16: Initialize the instrument parameters, Q_damp and Q_broad, and + # assign Q_max and Q_min. + generator_crystal1.qdamp.value = QDAMP_I + generator_crystal1.qbroad.value = QBROAD_I + generator_crystal1.setQmax(QMAX) + generator_crystal1.setQmin(QMIN) + + # 17: Add, initialize, and tag the scale variable. + recipe.addVar(contribution.s1, SCALE_I, tag="scale") + + # 18: Use the srfit function constrainAsSpaceGroup to constrain + # the lattice, ADP parameters, and atomic positions according to + # the space group. + spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg) + for par in spacegroupparams.latpars: + recipe.addVar(par, fixed=False, tag="lat") + for par in spacegroupparams.adppars: + recipe.addVar(par, fixed=False, tag="adp") + for par in spacegroupparams.xyzpars: + recipe.addVar(par, fixed=False, tag="xyz") + + # 19: Add delta, but not instrumental parameters to Fit Recipe. + recipe.addVar( + generator_crystal1.delta2, name="Delta2", value=DELTA2_I, tag="d2" + ) + + return recipe + + # End of function + + +# 20: We create a useful function 'plot_results' for writing a plot +# of the fit to disk. +def plot_results(recipe, fig_name): + """Creates plots of the fitted PDF and residual, and writes them to + disk as *.pdf files. + + Parameters + ---------- + recipe : The optimized Fit Recipe object containing the PDF data + we wish to plot. + fig_name : Path object, the full path to the figure file to create.. + + Returns + ---------- + None + """ + if not isinstance(fig_name, Path): + fig_name = Path(fig_name) + + plt.clf() + plt.close("all") + + # Get an array of the r-values we fitted over. + r = recipe.crystal.profile.x + + # Get an array of the observed PDF. + g = recipe.crystal.profile.y + + # Get an array of the calculated PDF. + gcalc = recipe.crystal.profile.ycalc + + # Make an array of identical shape as g which is offset from g. + diffzero = -0.65 * max(g) * np.ones_like(g) + + # Calculate the residual (difference) array and offset it vertically. + diff = g - gcalc + diffzero + + # Create a figure and an axis on which to plot + fig, ax1 = plt.subplots(1, 1) + + # Plot the difference offset line + ax1.plot(r, diffzero, lw=1.0, ls="--", c="black") + + # Plot the measured data + ax1.plot( + r, + g, + ls="None", + marker="o", + ms=5, + mew=0.2, + mfc="None", + label="G(r) Data", + ) + + # Plot the calculated data + ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit") + + # Plot the difference + ax1.plot(r, diff, lw=1.2, label="G(r) diff") + + # Let's label the axes! + ax1.set_xlabel(r"r ($\mathrm{\AA}$)") + ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)") + + # Tune the tick markers. We are picky! + ax1.tick_params(axis="both", which="major", top=True, right=True) + + # Set the boundaries on the x-axis + ax1.set_xlim(r[0], r[-1]) + + # We definitely want a legend! + ax1.legend() + + # Let's use a tight layout. Shun wasted space! + plt.tight_layout() + + # This is going to make a figure pop up on screen for you to view. + # The script will pause until you close the figure! + if SHOW_PLOT: + plt.show() + + # Let's save the figure! + fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf") + + # End of function + + +# 21: We again create a 'main' function to be run when we execute the script. +def main(): + """This will run by default when the file is executed using 'python + file.py' in the command line. + + Parameters + ---------- + None + + Returns + ---------- + None + """ + + # Make some folders to store our output files. + resdir = PWD / "res" + fitdir = PWD / "fit" + figdir = PWD / "fig" + + folders = [resdir, fitdir, figdir] + + for folder in folders: + if not folder.exists(): + folder.mkdir() + + # 22: Search our data path for all the .gr files matching a pattern + data_files = list(DPATH.glob(f"*{GR_NAME_BASE}*.gr")) + + # 23: Parse out the temperature from each file name. + temps = [t.stem for t in data_files] + temps = [t.split("_")[1].strip("K") for t in temps] + temps = [int(t) for t in temps] + + # 24: We should sort our data files and temperatures in some + # meaningful way! + temps, data_files = zip(*sorted(zip(temps, data_files), reverse=True)) + + # 25: Search our data path for all the .cif files matching a pattern + cif_files = list(DPATH.glob(f"*{CIF_NAME_BASE}*.cif")) + + # 26: Since we want to test two different structures, we will loop on each + # .cif file we've found + for cif in cif_files: + # 27: Here we load in the cif file, and get a string that represents + # the structure. + # Specifically, the short space group name. We need to replace any + # "/" with something else, as this will cause issues with naming. + p_cif = getParser("cif") + p_cif.parseFile(str(cif)) + stru_type = p_cif.spacegroup.short_name.replace("/", "_on_") + + # 28: We make our recipe with the first temperature/PDF file + # on the list. + recipe = make_recipe(str(cif), data_files[0]) + + # Tell the Fit Recipe we want to write the maximum amount of + # information to the terminal during fitting. + recipe.fithooks[0].verbose = 3 + + # 29: Inside our loop on the different structure files, + # we will also loop over all the temperatures and PDF files. + for file, temp in zip(data_files, temps): + # 30: We are going to programmatically create a name for our fit, + # Which will include the temperature as well as the structure type. + basename = f"{FIT_ID_BASE}{stru_type}_{temp}K" + print(basename) + + # 31: For each temperature, we will need to create a new profile, + # set this profile in our recipe, and then tell this profile which + # range to + # fit over. + profile = Profile() + parser = PDFParser() + parser.parseFile(file) + profile.loadParsedData(parser) + recipe.crystal.setProfile(profile) + recipe.crystal.profile.setCalculationRange( + xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP + ) + + # 32: As before, we fix all parameters, create a list of tags and, + # loop over them refining sequentially. + recipe.fix("all") + tags = ["lat", "scale", "adp", "xyz", "d2", "all"] + for tag in tags: + recipe.free(tag) + least_squares( + recipe.residual, recipe.values, x_scale="jac", **OPTI_OPTS + ) + + # 33: Write the fitted data to a file. + profile = recipe.crystal.profile + profile.savetxt(fitdir / f"{basename}.fit") + + # 34: Print the fit results to the terminal. + res = FitResults(recipe) + res.printResults() + + # 35: Write the fit results to a file. + header = "crystal_HF.\n" + res.saveResults(resdir / f"{basename}.res", header=header) + + # 36: Write a plot of the fit to a (pdf) file. + plot_results(recipe, figdir / basename) + + # End of function + + +# This tells python to run the 'main' function we defined above. +if __name__ == "__main__": + main() + +# End of file diff --git a/docs/examples/pdf/ch08NPRefinement/data/CdSe-1.gr b/docs/examples/pdf/ch08NPRefinement/data/CdSe-1.gr new file mode 100644 index 0000000..b533717 --- /dev/null +++ b/docs/examples/pdf/ch08NPRefinement/data/CdSe-1.gr @@ -0,0 +1,5008 @@ +composition = Cd Se +qmin = 1.0 +qmax = 19 + +#### start data +#S 1 +#L r($\AA$) G($\AA^{-2}$) +0.000000000000000000e+00 0.000000000000000000e+00 +1.000000000000000021e-02 7.178627345070223622e-04 +2.000000000000000042e-02 1.407225375827857779e-03 +2.999999999999999889e-02 2.040473104064419521e-03 +4.000000000000000083e-02 2.583743155090645945e-03 +5.000000000000000278e-02 3.027628094008305137e-03 +5.999999999999999778e-02 3.342358906417980304e-03 +7.000000000000000666e-02 3.514829724595472729e-03 +8.000000000000000167e-02 3.550359270287537037e-03 +8.999999999999999667e-02 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-2.542302780622197715e-03 +4.987000000000000455e+01 -2.208896777642099709e-03 +4.988000000000000256e+01 -1.823070659958196584e-03 +4.989000000000000057e+01 -1.400807546062485384e-03 +4.989999999999999858e+01 -9.502657197840359187e-04 +4.991000000000000369e+01 -4.870647468003000370e-04 +4.992000000000000171e+01 -2.373307039220970503e-05 +4.992999999999999972e+01 4.241724077506390297e-04 +4.993999999999999773e+01 8.468645615082300102e-04 +4.995000000000000284e+01 1.232203494803204560e-03 +4.996000000000000085e+01 1.564739539227073904e-03 +4.996999999999999886e+01 1.843103354889956847e-03 +4.998000000000000398e+01 2.054146492911863419e-03 +4.999000000000000199e+01 2.192565139272937419e-03 +5.000000000000000000e+01 2.262162251464321008e-03 diff --git a/docs/examples/pdf/ch08NPRefinement/data/CdSe-Wurtzite.cif b/docs/examples/pdf/ch08NPRefinement/data/CdSe-Wurtzite.cif new file mode 100644 index 0000000..18b06a8 --- /dev/null +++ b/docs/examples/pdf/ch08NPRefinement/data/CdSe-Wurtzite.cif @@ -0,0 +1,37 @@ +data_41491-ICSD +_audit_creation_method 'generated by CrystalMaker X for macOS' +_cell_length_a 4.3 +_cell_length_b 4.3 +_cell_length_c 7.0 +_cell_angle_alpha 90.000000 +_cell_angle_beta 90.000000 +_cell_angle_gamma 120.000000 + +_symmetry_space_group_name_H-M 'P 63 m c' + +loop_ +_symmetry_equiv_pos_as_xyz +'+x,+y,+z' +'-y,+x-y,+z' +'-x+y,-x,+z' +'-x,-y,1/2+z' +'+y,-x+y,1/2+z' +'+x-y,+x,1/2+z' +'-y,-x,+z' +'-x+y,+y,+z' +'+x,+x-y,+z' +'+y,+x,1/2+z' +'+x-y,-y,1/2+z' +'-x,-x+y,1/2+z' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +_atom_site_adp_type +_atom_site_occupancy + Cd1 Cd 0.66667 0.33333 0.0 0.005 Uiso 1 + Se1 Se 0.66667 0.33333 0.375 0.005 Uiso 1 diff --git a/docs/examples/pdf/ch08NPRefinement/data/CdSe-Zincblende.cif b/docs/examples/pdf/ch08NPRefinement/data/CdSe-Zincblende.cif new file mode 100644 index 0000000..b78fa43 --- /dev/null +++ b/docs/examples/pdf/ch08NPRefinement/data/CdSe-Zincblende.cif @@ -0,0 +1,121 @@ +data_41528-ICSD +_audit_creation_method 'generated by CrystalMaker X for macOS' +_cell_length_a 6.1 +_cell_length_b 6.1 +_cell_length_c 6.1 +_cell_angle_alpha 90.000000 +_cell_angle_beta 90.000000 +_cell_angle_gamma 90.000000 + +_symmetry_space_group_name_H-M 'F -4 3 m' + +loop_ +_symmetry_equiv_pos_as_xyz +'+x,+y,+z' +'+z,+x,+y' +'+y,+z,+x' +'-y,+x,-z' +'-x,+z,-y' +'-z,+y,-x' +'+x,-y,-z' +'+z,-x,-y' +'+y,-z,-x' +'-y,-x,+z' +'-x,-z,+y' +'-z,-y,+x' +'-x,+y,-z' +'-z,+x,-y' +'-y,+z,-x' +'+y,+x,+z' +'+x,+z,+y' +'+z,+y,+x' +'-x,-y,+z' +'-z,-x,+y' +'-y,-z,+x' +'+y,-x,-z' +'+x,-z,-y' +'+z,-y,-x' +'+x,1/2+y,1/2+z' +'1/2+x,1/2+y,+z' +'1/2+x,+y,1/2+z' +'+z,1/2+x,1/2+y' +'1/2+z,1/2+x,+y' +'1/2+z,+x,1/2+y' +'+y,1/2+z,1/2+x' +'1/2+y,1/2+z,+x' +'1/2+y,+z,1/2+x' +'-y,1/2+x,1/2-z' +'1/2-y,1/2+x,-z' +'1/2-y,+x,1/2-z' +'-x,1/2+z,1/2-y' +'1/2-x,1/2+z,-y' +'1/2-x,+z,1/2-y' +'-z,1/2+y,1/2-x' +'1/2-z,1/2+y,-x' +'1/2-z,+y,1/2-x' +'+x,1/2-y,1/2-z' +'1/2+x,1/2-y,-z' +'1/2+x,-y,1/2-z' +'+z,1/2-x,1/2-y' +'1/2+z,1/2-x,-y' +'1/2+z,-x,1/2-y' +'+y,1/2-z,1/2-x' +'1/2+y,1/2-z,-x' +'1/2+y,-z,1/2-x' +'-y,1/2-x,1/2+z' +'1/2-y,1/2-x,+z' +'1/2-y,-x,1/2+z' +'-x,1/2-z,1/2+y' +'1/2-x,1/2-z,+y' +'1/2-x,-z,1/2+y' +'-z,1/2-y,1/2+x' +'1/2-z,1/2-y,+x' +'1/2-z,-y,1/2+x' +'-x,1/2+y,1/2-z' +'1/2-x,1/2+y,-z' +'1/2-x,+y,1/2-z' +'-z,1/2+x,1/2-y' +'1/2-z,1/2+x,-y' +'1/2-z,+x,1/2-y' +'-y,1/2+z,1/2-x' +'1/2-y,1/2+z,-x' +'1/2-y,+z,1/2-x' +'+y,1/2+x,1/2+z' +'1/2+y,1/2+x,+z' +'1/2+y,+x,1/2+z' +'+x,1/2+z,1/2+y' +'1/2+x,1/2+z,+y' +'1/2+x,+z,1/2+y' +'+z,1/2+y,1/2+x' +'1/2+z,1/2+y,+x' +'1/2+z,+y,1/2+x' +'-x,1/2-y,1/2+z' +'1/2-x,1/2-y,+z' +'1/2-x,-y,1/2+z' +'-z,1/2-x,1/2+y' +'1/2-z,1/2-x,+y' +'1/2-z,-x,1/2+y' +'-y,1/2-z,1/2+x' +'1/2-y,1/2-z,+x' +'1/2-y,-z,1/2+x' +'+y,1/2-x,1/2-z' +'1/2+y,1/2-x,-z' +'1/2+y,-x,1/2-z' +'+x,1/2-z,1/2-y' +'1/2+x,1/2-z,-y' +'1/2+x,-z,1/2-y' +'+z,1/2-y,1/2-x' +'1/2+z,1/2-y,-x' +'1/2+z,-y,1/2-x' + +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +_atom_site_adp_type +_atom_site_occupancy + Cd1 Cd 0.0 0.0 0.0 0.005 Uiso 1 + Se1 Se 0.25 0.25 0.25 0.005 Uiso 1 diff --git a/docs/examples/pdf/ch08NPRefinement/data/CdSe-bulk.gr b/docs/examples/pdf/ch08NPRefinement/data/CdSe-bulk.gr new file mode 100644 index 0000000..a5803a8 --- /dev/null +++ b/docs/examples/pdf/ch08NPRefinement/data/CdSe-bulk.gr @@ -0,0 +1,5008 @@ +composition = Cd Se +qmin = 1.0 +qmax = 19 + +#### start data +#S 1 +#L r($\AA$) G($\AA^{-2}$) +0.000000000000000000e+00 0.000000000000000000e+00 +1.000000000000000021e-02 -2.880969583425974090e-02 +2.000000000000000042e-02 -5.664118062382075131e-02 +2.999999999999999889e-02 -8.254257455423169576e-02 +4.000000000000000083e-02 -1.053374161596765529e-01 +5.000000000000000278e-02 -1.246825429570212196e-01 +5.999999999999999778e-02 -1.395115963888333976e-01 +7.000000000000000666e-02 -1.493171947996642102e-01 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b/docs/examples/pdf/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py new file mode 100644 index 0000000..bdacb52 --- /dev/null +++ b/docs/examples/pdf/ch08NPRefinement/solutions/diffpy-cmi/fitCdSeNP.py @@ -0,0 +1,660 @@ +"""Please see notes in Chapter 9 of the 'PDF to the People' book for +additional explanation of the code. + +This Diffpy-CMI script will carry out a structural refinement of various +measured PDFs from CdSe nanoparticles. It is the same refinements as +are done using PDFgui in this chapter of the book, only this time using +Diffpy-CMI. +""" + +# 1: Import relevant system packages that we will need... +from pathlib import Path + +import matplotlib.pyplot as plt +import numpy as np +from scipy.optimize import least_squares + +# ... and the relevant CMI packages +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) +from diffpy.srfit.pdf import PDFGenerator, PDFParser +from diffpy.srfit.pdf.characteristicfunctions import sphericalCF +from diffpy.srfit.structure import constrainAsSpaceGroup +from diffpy.structure.parsers import getParser + +# Config ############################## +# 2: Give a file path to where your pdf (.gr) and (.cif) files are located. +PWD = Path(__file__).parent.absolute() +DPATH = PWD.parent.parent / "data" + +# 3: Give an identifying name for the refinement. +FIT_ID_BASE = "Fit_CdSe" + +# 4: Specify the names of the input PDF file. +GR_NAME_SEARCH_STRING = "CdSe" + +# 5: Specify the filename for the structure we'd like to use. +STRU_FILE_SEARCH_STRING = GR_NAME_SEARCH_STRING + + +# Experimental PDF Config ###################### +# 6: Specify the min, max, and step r-values of +# the PDF (that we want to fit over) +# also, specify the Q_max and Q_min values used to reduce the PDF. +PDF_RMIN = 0.5 +PDF_RMAX = 40 +PDF_RSTEP = 0.01 +QMAX = 19 +QMIN = 1.0 + +# PDF initialize refinable variables ############# +# 7: In this case, initial values for the lattice parameters +# and ADPs, for both phases, will be taken directly from +# the .cif structures. +SCALE_I = 0.1 +DELTA2_I = 5 +PSIZE_I = 40 +UISO_I = 0.01 +SCALE_PHASE_I = 0.50 +DATA_SCALE_I = SCALE_I + + +# 8: Instrumental will be fixed based on values obtained from a +# separate calibration step. These are hard-coded here. +QDAMP = 0.058 +QBROAD = 0.0 + +RUN_PARALLEL = False +OPTI_OPTS = {"ftol": 1e-3, "gtol": 1e-5, "xtol": 1e-4} +SHOW_PLOT = False + + +# Functions that will carry out the refinement ################## +# 9: Make the recipe that the fit will follow. +# Here we create a function to make a recipe designed to fit our +# data using one phase. +def make_recipe_one_phase(cif_path, dat_path, adp_iso=True): + """Creates and returns a Fit Recipe object using just one phase. + + Parameters + ---------- + cif_path : string, The location and filename of the structure + XYZ file to load + dat_path : string, The full path to the PDF data to be fit. + adp_iso : bool, specifying if ADPs are isotropic (True) or + anisotropic (False). + + Returns + ---------- + recipe : The initialized Fit Recipe object using the datname + and structure path provided. + """ + # 10: Create a CIF file parsing object, parse and load the structure, and + # grab the space group name. + p_cif = getParser("cif") + stru1 = p_cif.parseFile(cif_path) + sg = p_cif.spacegroup.short_name + + # 11: Create a Profile object for the experimental dataset and + # tell this profile the range and mesh of points in r-space. + profile = Profile() + parser = PDFParser() + parser.parseFile(dat_path) + profile.loadParsedData(parser) + profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP) + + # 12: Create a PDF Generator object for a periodic structure model. + generator_crystal1 = PDFGenerator("G1") + generator_crystal1.setStructure(stru1, periodic=True) + + # 13: Create a Fit Contribution object. + contribution = FitContribution("crystal") + contribution.addProfileGenerator(generator_crystal1) + + # If you have a multi-core computer (you probably do), run + # your refinement in parallel! + if RUN_PARALLEL: + try: + import multiprocessing + from multiprocessing import Pool + + import psutil + + syst_cores = multiprocessing.cpu_count() + cpu_percent = psutil.cpu_percent() + avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores)) + ncpu = int(np.max([1, avail_cores])) + pool = Pool(processes=ncpu) + generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map) + except ImportError: + print( + "\nYou don't appear to have the necessary packages " + "for parallelization" + ) + + # 14: Set the Fit Contribution profile to the Profile object. + contribution.setProfile(profile, xname="r") + + # 15: Set an equation, based on your PDF generators. + # Here we add an extra layer of complexity, incorporating + # "f" int our equation. This new term + # incorporates damping to our PDF to model the effect of + # finite crystallite size. + # In this case we use a function which models a spherical NP. + contribution.registerFunction(sphericalCF, name="f") + contribution.setEquation("s1*G1*f") + + # 16: Create the Fit Recipe object that holds all the details of the fit. + recipe = FitRecipe() + recipe.addContribution(contribution) + + # 17: Initialize the instrument parameters, Q_damp and Q_broad, and + # assign Q_max and Q_min. + generator_crystal1.qdamp.value = QDAMP + generator_crystal1.qbroad.value = QBROAD + generator_crystal1.setQmax(QMAX) + generator_crystal1.setQmin(QMIN) + + # 18: Add, initialize, and tag variables in the Fit Recipe object. + # In this case we also add psize, which is the NP size. + recipe.addVar(contribution.s1, SCALE_I, tag="scale") + recipe.addVar(contribution.psize, PSIZE_I, tag="psize") + recipe.addVar( + generator_crystal1.delta2, name="Delta2", value=DELTA2_I, tag="d2" + ) + + # 19: Now, we want to have one behavior if we desire isotropic ADPs + # and another behavior if we desire anistropic ADPs. To achieve this we + # use our 'adp_iso' argument and an 'if..else' statement. + if adp_iso: + # 20: We explicitly want to tell our structure to not allow anisotropy. + # We pass in the boolean 'False' to the anisotropy attribute + # of the structure. + stru1.anisotropy = False + # 21: Use the srfit function constrainAsSpaceGroup to constrain + # the lattice and atomic positions according to the space group. + # Note we do not include ADPs in the following. + spacegroupparams = constrainAsSpaceGroup( + generator_crystal1.phase, sg, constrainadps=False + ) + + for par in spacegroupparams.latpars: + recipe.addVar(par, fixed=False, tag="lat") + for par in spacegroupparams.xyzpars: + recipe.addVar(par, fixed=False, tag="xyz") + + # 22: We create the variables of isotropic ADP and assign the initial + # value to them, + # specified above. In this portion of the 'if' statement, we use + # isotropic ADP for all atoms + cd_uiso = recipe.newVar("Cd_Uiso", value=UISO_I, tag="adp") + se_uiso = recipe.newVar("Se_Uiso", value=UISO_I, tag="adp") + + # 23: For all atoms in the structure model, we constrain their + # Uiso according to their species. + atoms = generator_crystal1.phase.getScatterers() + for atom in atoms: + if atom.element == "Cd": + recipe.constrain(atom.Uiso, cd_uiso) + elif atom.element == "Se": + recipe.constrain(atom.Uiso, se_uiso) + + # 24: Now, we want to have one behavior if we desire isotropic ADPs + # and another behavior if we desire anistropic ADPs. To achieve this we + # use our 'adp_iso' argument and an 'if..else' statement. + else: + # 25: We explicitly want to tell our structure to allow anisotropy. + # We pass in the boolean 'True' to the anisotropy attribute of + # the structure. + stru1.anisotropy = True + + # 26: Use the srfit function constrainAsSpaceGroup to constrain + # the lattice and atomic positions according to the space group. + # Note we do include ADPs in the following. + spacegroupparams = constrainAsSpaceGroup(generator_crystal1.phase, sg) + + for par in spacegroupparams.latpars: + recipe.addVar(par, fixed=False, tag="lat") + for par in spacegroupparams.adppars: + recipe.addVar(par, fixed=False, tag="adp") + for par in spacegroupparams.xyzpars: + recipe.addVar(par, fixed=False, tag="xyz") + + # 27: Return the Fit Recipe object to be optimized + return recipe + + # End of function + + +# 28: Make the recipe that the fit will follow. +# Here we create a second function to make a recipe designed to fit our +# data using two phases. +def make_recipe_two_phase(cif_path1, cif_path2, dat_path): + """Creates and returns a Fit Recipe object using two phases. + + Parameters + ---------- + cif_path1 : string, The location and filename of the first structure + cif file to load + cif_path2 : string, The location and filename of the second structure + cif file to load + dat_path : string, The full path to the PDF data to be fit. + + Returns + ---------- + recipe : The initialized Fit Recipe object using the dat_path + and structure paths provided. + """ + # 29: Create a CIF file parsing object, parse and load the structure, and + # grab the space group name for the first structure. + p_cif1 = getParser("cif") + stru1 = p_cif1.parseFile(cif_path1) + sg1 = p_cif1.spacegroup.short_name + + # 30: Create a CIF file parsing object, parse and load the structure, and + # grab the space group name for the second structure. + p_cif2 = getParser("cif") + stru2 = p_cif2.parseFile(cif_path2) + sg2 = p_cif2.spacegroup.short_name + + # 31: Create a Profile object for the experimental dataset and + # tell this profile the range and mesh of points in r-space. + profile = Profile() + parser = PDFParser() + parser.parseFile(dat_path) + profile.loadParsedData(parser) + profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP) + + # 32: Create a PDF Generator object for a periodic structure model + # of phase 1. + generator_crystal1 = PDFGenerator("G1") + generator_crystal1.setStructure(stru1, periodic=True) + + # 33: Create a PDF Generator object for a periodic structure model + # of phase 2. + generator_crystal2 = PDFGenerator("G2") + generator_crystal2.setStructure(stru2, periodic=True) + + # 33: Make convenient lists of the generators and space group names + generators = [generator_crystal1, generator_crystal2] + sgs = [sg1, sg2] + + # 34: Create a Fit Contribution objects, one for each phase. This is new, + # as we need to tell the Fit Contribution about BOTH the phase + # represented by "generator_crystal1" AND the phase represented + # by "generator_crystal2". + contribution = FitContribution("crystal") + contribution.addProfileGenerator(generator_crystal1) + contribution.addProfileGenerator(generator_crystal2) + + # If you have a multi-core computer (you probably do), run your refinement + # in parallel! + if RUN_PARALLEL: + try: + import multiprocessing + from multiprocessing import Pool + + import psutil + + syst_cores = multiprocessing.cpu_count() + cpu_percent = psutil.cpu_percent() + avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores)) + ncpu = int(np.max([1, avail_cores])) + pool = Pool(processes=ncpu) + generator_crystal1.parallel(ncpu=ncpu, mapfunc=pool.map) + except ImportError: + print( + "\nYou don't appear to have the necessary packages " + "for parallelization" + ) + + # 35: Set the Fit Contribution profile to the Profile object. + contribution.setProfile(profile, xname="r") + + # 36: Set an equation, based on your PDF generators. Here we add an + # extra layer of complexity, incorporating "f" int our equation. + # This new term incorporates damping to our PDF to model the + # effect of finite crystallite size. + # In this case we use a function which models a spherical NP. + # We use the same function for each phase. + contribution.registerFunction(sphericalCF, name="f") + contribution.setEquation("data_scale*(s1*G1*f + (1.0-s1)*G2*f)") + + # 37: Create the Fit Recipe object that holds all the details of the fit. + recipe = FitRecipe() + recipe.addContribution(contribution) + + # 38: Add, initialize, and tag both scale parameters, the crystal size + # parameter, + # and a correlated motion parameter. We will use one correlated motion + # parameter across both phases. + recipe.addVar(contribution.s1, SCALE_PHASE_I, tag="phase_scale") + recipe.addVar(contribution.data_scale, DATA_SCALE_I, tag="scale") + recipe.addVar(contribution.psize, PSIZE_I, tag="psize") + delta2 = recipe.newVar("Delta2", value=DELTA2_I, tag="d2") + + # 39: restrain our new parameters. + recipe.restrain("data_scale", lb=0.0, scaled=True, sig=0.00001) + + recipe.restrain("s1", lb=0.0, ub=1.0, scaled=True, sig=0.00001) + + recipe.restrain("psize", lb=0.0, scaled=True, sig=0.00001) + + # 40: Initialize the instrument parameters, Q_damp and Q_broad, and + # assign Q_max and Q_min. + generator_crystal1.qdamp.value = QDAMP + generator_crystal1.qbroad.value = QBROAD + generator_crystal1.setQmax(QMAX) + generator_crystal1.setQmin(QMIN) + + # 41: We create the variables of ADP and assign the initial value to them, + # specified above. In this example, we use isotropic ADP for all atoms. + # We will use these across both phases + cd_uiso = recipe.newVar("Cd_Uiso", value=UISO_I, tag="adp") + se_uiso = recipe.newVar("Se_Uiso", value=UISO_I, tag="adp") + + # 42: Now, we loop over our list of generators and space groups + for generator, sg in zip(generators, sgs): + # 43: The minus sign '-' will cause problems in parameter naming, so + # we should remove it. + sg_clean = sg.replace("-", "") + + # 44: constrain the delta2 parameter of each generator according to + # our parameter + recipe.constrain(generator.delta2, delta2) + + # 45: turn off anisotropy + generator.phase.stru.anisotropy = False + + # 46: Use the srfit function constrainAsSpaceGroup to constrain + # the lattice, ADP parameters, and atomic positions according to the + # space group. + spacegroupparams = constrainAsSpaceGroup( + generator.phase, sg, constrainadps=False + ) + + for par in spacegroupparams.latpars: + recipe.addVar( + par, + name=f"{par.name}_phase_{sg_clean}", + fixed=False, + tag="lat", + ) + for par in spacegroupparams.xyzpars: + recipe.addVar( + par, + name=f"{par.name}_phase_{sg_clean}", + fixed=False, + tag="xyz", + ) + + # 47: We do not use the ADP portion of spacegroupparams, instead we + # add isotropic ADPs. We use one set across both phases. + atoms = generator.phase.getScatterers() + for atom in atoms: + if atom.element == "Cd": + recipe.constrain(atom.Uiso, cd_uiso) + elif atom.element == "Se": + recipe.constrain(atom.Uiso, se_uiso) + + # 48: Return the Fit Recipe object to be optimized + return recipe + + # End of function + + +# We create a useful function 'plot_results' for writing a plot of the fit +# to disk. +def plot_results(recipe, fig_name): + """Creates plots of the fitted PDF and residual, and writes them to + disk as *.pdf files. + + Parameters + ---------- + recipe : The optimized Fit Recipe object containing the PDF data + we wish to plot. + fig_name : Path object, the full path to the figure file to create.. + + Returns + ---------- + None + """ + if not isinstance(fig_name, Path): + fig_name = Path(fig_name) + + plt.clf() + plt.close("all") + + # Get an array of the r-values we fitted over. + r = recipe.crystal.profile.x + + # Get an array of the observed PDF. + g = recipe.crystal.profile.y + + # Get an array of the calculated PDF. + gcalc = recipe.crystal.profile.ycalc + + # Make an array of identical shape as g which is offset from g. + diffzero = -0.65 * max(g) * np.ones_like(g) + + # Calculate the residual (difference) array and offset it vertically. + diff = g - gcalc + diffzero + + # Create a figure and an axis on which to plot + fig, ax1 = plt.subplots(1, 1) + + # Plot the difference offset line + ax1.plot(r, diffzero, lw=1.0, ls="--", c="black") + + # Plot the measured data + ax1.plot( + r, + g, + ls="None", + marker="o", + ms=5, + mew=0.2, + mfc="None", + label="G(r) Data", + ) + + # Plot the calculated data + ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit") + + # Plot the difference + ax1.plot(r, diff, lw=1.2, label="G(r) diff") + + # Let's label the axes! + ax1.set_xlabel(r"r ($\mathrm{\AA}$)") + ax1.set_ylabel(r"G ($\mathrm{\AA}$$^{-2}$)") + + # Tune the tick markers. We are picky! + ax1.tick_params(axis="both", which="major", top=True, right=True) + + # Set the boundaries on the x-axis + ax1.set_xlim(r[0], r[-1]) + + # We definitely want a legend! + ax1.legend() + + # Let's use a tight layout. Shun wasted space! + plt.tight_layout() + + # This is going to make a figure pop up on screen for you to view. + # The script will pause until you close the figure! + if SHOW_PLOT: + plt.show() + + # Let's save the figure! + fig.savefig(fig_name.parent / f"{fig_name.name}.pdf", format="pdf") + + # End of function + + +# 49: We again create a 'main' function to be run when we execute the script. +def main(): + """This will run by default when the file is executed using "python + file.py" in the command line. + + Parameters + ---------- + None + + Returns + ---------- + None + """ + + # Make some folders to store our output files. + resdir = PWD / "res" + fitdir = PWD / "fit" + figdir = PWD / "fig" + + folders = [resdir, fitdir, figdir] + + for folder in folders: + if not folder.exists(): + folder.mkdir() + + # 50: Search our data path for all the .gr files matching a pattern + # and parse out an identifying string from each file name. + data_files = list(DPATH.glob(f"*{GR_NAME_SEARCH_STRING}*.gr")) + data_ids = [ff.stem.split("-")[-1] for ff in data_files] + + # 51: Search our data path for all the .cif files matching a pattern + # and parse out an identifying string from each file name. + stru_files = list(DPATH.glob(f"*{STRU_FILE_SEARCH_STRING}*.cif")) + stru_names = [ff.stem.split("-")[-1] for ff in stru_files] + + # 52: We want to handle both isotropic and anisotropic ADP constraints, + # so we create a list of strings to keep track of which case we are + # working on + adp_names = ["isotropic", "anisotropic"] + + # 53: We want to loop on all the PDF data files we found, and their + # associated identifying string. + for data_file, data_id in zip(data_files, data_ids): + + # 54: We are going to programmatically create a name for our fit, + # which will include the root base name we chose at the beginning + # of the script, as well as identifying string parsed out from + # the PDF data file. + basename = f"{FIT_ID_BASE}_{data_id}_two_phase" + print(basename) + + # 55: We call our two phase make recipe function to build our recipe. + # We do this outside our loop on structure files, because we need to + # include both our structure files here. + recipe = make_recipe_two_phase( + str(stru_files[0]), str(stru_files[1]), str(data_file) + ) + + # 56: As before, we fix all parameters, create a list of tags and, + # loop over them refining sequentially. + recipe.fix("all") + recipe.fithooks[0].verbose = 3 + tags = ["scale", "psize", "lat", "adp", "d2", "phase_scale", "all"] + for tag in tags: + recipe.free(tag) + least_squares( + recipe.residual, recipe.values, x_scale="jac", **OPTI_OPTS + ) + + # 57: Write the fitted data to a file. + profile = recipe.crystal.profile + profile.savetxt(fitdir / f"{basename}.fit") + + # 58: Print the fit results to the terminal. + res = FitResults(recipe) + res.printResults() + + # 59: Write the fit results to a file. + header = "crystal_HF.\n" + res.saveResults(resdir / f"{basename}.res", header=header) + + # 60: Write a plot of the fit to a (pdf) file. + plot_results(recipe, figdir / basename) + + # 61: Now we loop on every structure file we found as well as + # the identifying string we parsed from each file name. + for stru_file, stru_name in zip(stru_files, stru_names): + # 62: We loop over all type pf ADP symmetry constraints. + for adp_symm in adp_names: + + # 63: We are going to programmatically create a name for our + # fit, which will include the root base name we chose at the + # beginning of the script, the identifying string parsed out + # from the PDF data file, the structure we are using, and + # whether we are working in with isotropic or anisotropic + # constraints on our ADPs. + basename = ( + f"{FIT_ID_BASE}_{data_id}_{stru_name}_{adp_symm}_ADPs" + ) + print(basename) + + # 64: We call our single phase make recipe function to build + # our recipe. We do this inside our loop on structure files, + # so we we test each structure file separately. + # We also have a simple logic evaluation to decide what boolean + # to pass to our new 'adp_symm' argument. + recipe = make_recipe_one_phase( + str(stru_file), + str(data_file), + True if adp_symm == "isotropic" else False, + ) + + # 65: In some cases, the symmetry of the space group means that + # isotropic and anisotropic constraints on our ADPs yield + # essentially equivalent models. here, we check to see if all + # the ADP parameters in our fit are isotropic, + # and if we are attempting to use anisotropic, we skip the + # fitting. + recipe.fix("all") + recipe.free("adp") + if ( + np.all(["iso" in par for par in recipe.getNames()]) + and adp_symm == "anisotropic" + ): + continue + + # 66: As before, we fix all parameters, create a list of + # tags and, loop over them refining sequentially. + recipe.fix("all") + recipe.fithooks[0].verbose = 3 + tags = ["scale", "psize", "lat", "adp", "d2", "all"] + for tag in tags: + recipe.free(tag) + least_squares( + recipe.residual, + recipe.values, + x_scale="jac", + **OPTI_OPTS, + ) + + # 67: Write the fitted data to a file. + profile = recipe.crystal.profile + profile.savetxt(fitdir / f"{basename}.fit") + + # 68: Print the fit results to the terminal. + res = FitResults(recipe) + res.printResults() + + # 69: Write the fit results to a file. + header = "crystal_HF.\n" + res.saveResults(resdir / f"{basename}.res", header=header) + + # 70: Write a plot of the fit to a (pdf) file. + plot_results(recipe, figdir / basename) + + # End of function + + +# This tells python to run the 'main' function we defined above. +if __name__ == "__main__": + main() + +# End of file diff --git a/docs/examples/pdf/ch11ClusterXYZ/data/CdSe.gr b/docs/examples/pdf/ch11ClusterXYZ/data/CdSe.gr new file mode 100644 index 0000000..e1d58f3 --- /dev/null +++ b/docs/examples/pdf/ch11ClusterXYZ/data/CdSe.gr @@ -0,0 +1,5001 @@ +0 0 +0.01 -5.70169e-05 +0.02 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b/docs/examples/pdf/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py new file mode 100644 index 0000000..98fdae0 --- /dev/null +++ b/docs/examples/pdf/ch11ClusterXYZ/solutions/diffpy-cmi/fitCdSeNP.py @@ -0,0 +1,301 @@ +# Please see notes in Chapter 12 of the "PDF to the People" book for further +# explanation of the code. +# +# This Diffpy-CMI script will carry out a discrete structural refinement of +# a measured PDF from atomically precise CdSe quantum dots using the Debye +# PDF Generator +# +# 1: Import packages that we will need +from pathlib import Path + +import matplotlib as mpl +import matplotlib.pyplot as plt +import numpy as np +from scipy.optimize import least_squares + +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) +from diffpy.srfit.pdf import DebyePDFGenerator, PDFParser +from diffpy.structure import Structure + +# Config ############################## +# 2: Give a file path to where your PDF (.gr) and structure (.cif) files are +# located. +PWD = Path(__file__).parent.absolute() +DPATH = PWD.parent.parent / "data" + +# 3: Give an identifying name for the refinement, similar +# to what you would name a fit tree in PDFGui. +FIT_ID = "CdSe_discrete" + +# 4: Specify the names of the input PDF and XYZ files. +GR_NAME = "CdSe.gr" +XYZ_NAME = "CdSe.xyz" + +# Experimental PDF Config ###################### +# 5: Specify the min, max, and step r-values of +# the PDF (that we want to fit over) +# also, specify the Q_max and Q_min values used to reduce the PDF. +PDF_RMIN = 1.5 +PDF_RMAX = 20 +PDF_RSTEP = 0.01 +QMAX = 20 +QMIN = 1.0 + +# PDF initialize refinable variables ############# +# 6: We specify initial values for an isotropic expansion factor, +# scale, isotropic thermal parameters per element, and a +# correlated motion parameter +ZOOMSCALE_I = 1.0 +SCALE_I = 1.0 +UISO_Cd_I = 0.01 +UISO_Se_I = 0.01 +DELTA2_I = 5 + +# 7: We will give initial values for the instrumental parameters and +# keet them fixed during the refinement. +QDAMP_I = 0.06 +QBROAD_I = 0.00 + +RUN_PARALLEL = False + + +# Functions that will carry out the refinement ################## +# 8: Make the Fit Recipe object +def make_recipe(stru_path, dat_path): + """Creates and returns a Fit Recipe object. + + Parameters + ---------- + stru_path : string, The full path to the structure XYZ file to load. + dat_path : string, The full path to the PDF data to be fit. + + Returns + ---------- + fitrecipe : The initialized Fit Recipe object using the datname and + structure provided. + """ + + stru1 = Structure(filename=str(stru_path)) + + # 9: Create a Profile object for the experimental dataset and + # tell this profile the range and mesh of points in r-space. + profile = Profile() + parser = PDFParser() + parser.parseFile(dat_path) + profile.loadParsedData(parser) + profile.setCalculationRange(xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP) + + # 10: Create a Debye PDF Generator object for the discrete structure model. + generator_cluster1 = DebyePDFGenerator("G1") + generator_cluster1.setStructure(stru1, periodic=False) + + # 11: Create a Fit Contribution object. + contribution = FitContribution("cluster") + contribution.addProfileGenerator(generator_cluster1) + + # If you have a multi-core computer (you probably do), + # run your refinement in parallel! + # Here we just make sure not to overload your CPUs. + if RUN_PARALLEL: + try: + import multiprocessing + from multiprocessing import Pool + + import psutil + except ImportError: + print( + "\nYou don't appear to have the necessary packages for " + "parallelization" + ) + syst_cores = multiprocessing.cpu_count() + cpu_percent = psutil.cpu_percent() + avail_cores = np.floor((100 - cpu_percent) / (100.0 / syst_cores)) + ncpu = int(np.max([1, avail_cores])) + pool = Pool(processes=ncpu) + generator_cluster1.parallel(ncpu=ncpu, mapfunc=pool.map) + # 12: Set the Fit Contribution profile to the Profile object. + contribution.setProfile(profile, xname="r") + + # 13: Set an equation, based on your PDF generators. + contribution.setEquation("s1*G1") + + # 14: Create the Fit Recipe object that holds all the details of the fit. + recipe = FitRecipe() + recipe.addContribution(contribution) + + # 15: Initialize the instrument parameters, Q_damp and Q_broad, and + # assign Q_max and Q_min. + generator_cluster1.qdamp.value = QDAMP_I + generator_cluster1.qbroad.value = QBROAD_I + generator_cluster1.setQmax(QMAX) + generator_cluster1.setQmin(QMIN) + + # 16: Add, initialize, and tag variables in the Fit Recipe object. + # In this case we also add psize, which is the NP size. + recipe.addVar(contribution.s1, SCALE_I, tag="scale") + + # 17: Define a phase and lattice from the Debye PDF Generator + # object and assign an isotropic lattice expansion factor tagged + # "zoomscale" to the structure. + + phase_cluster1 = generator_cluster1.phase + + lattice1 = phase_cluster1.getLattice() + + recipe.newVar("zoomscale", ZOOMSCALE_I, tag="lat") + + recipe.constrain(lattice1.a, "zoomscale") + recipe.constrain(lattice1.b, "zoomscale") + recipe.constrain(lattice1.c, "zoomscale") + + # 18: Initialize an atoms object and constrain the isotropic + # Atomic Displacement Parameters (ADPs) per element. + + atoms1 = phase_cluster1.getScatterers() + + recipe.newVar("Cd_Uiso", UISO_Cd_I, tag="adp") + recipe.newVar("Se_Uiso", UISO_Se_I, tag="adp") + + for atom in atoms1: + if atom.element.title() == "Cd": + recipe.constrain(atom.Uiso, "Cd_Uiso") + elif atom.element.title() == "Se": + recipe.constrain(atom.Uiso, "Se_Uiso") + + # 19: Add and tag a variable for correlated motion effects + recipe.addVar( + generator_cluster1.delta2, name="CdSe_Delta2", value=DELTA2_I, tag="d2" + ) + + return recipe + + # End of function + + +def plot_results(recipe, figname): + """Creates plots of the fitted PDF and residual, and writes them to + disk as *.pdf files. + + Parameters + ---------- + recipe : The optimized Fit Recipe object containing the PDF data + we wish to plot + figname : string, the location and name of the figure file to create + + Returns + ---------- + None + """ + r = recipe.cluster.profile.x + + g = recipe.cluster.profile.y + gcalc = recipe.cluster.profile.ycalc + diffzero = -0.65 * max(g) * np.ones_like(g) + diff = g - gcalc + diffzero + + mpl.rcParams.update(mpl.rcParamsDefault) + + fig, ax1 = plt.subplots(1, 1) + + ax1.plot( + r, + g, + ls="None", + marker="o", + ms=5, + mew=0.2, + mfc="None", + label="G(r) Data", + ) + + ax1.plot(r, gcalc, lw=1.3, label="G(r) Fit") + ax1.plot(r, diff, lw=1.2, label="G(r) diff") + ax1.plot(r, diffzero, lw=1.0, ls="--", c="black") + + ax1.set_xlabel(r"r($\mathrm{\AA}$)") + ax1.set_ylabel(r"G($\mathrm{\AA}$$^{-2}$)") + ax1.tick_params(axis="both", which="major", top=True, right=True) + + ax1.set_xlim(r[0], r[-1]) + ax1.legend() + + plt.tight_layout() + plt.show() + fig.savefig(figname.parent / f"{figname.name}.pdf", format="pdf") + + # End of function + + +def main(): + """This will run by default when the file is executed using "python + file.py" in the command line. + + Parameters + ---------- + None + + Returns + ---------- + None + """ + + # Make some folders to store our output files. + resdir = PWD / "res" + fitdir = PWD / "fit" + figdir = PWD / "fig" + + folders = [resdir, fitdir, figdir] + + for folder in folders: + if not folder.exists(): + folder.mkdir() + + # Establish the location of the data and a name for our fit. + gr_path = DPATH / GR_NAME + basename = FIT_ID + print(basename) + + # Establish the full path of the CIF file with the structure of interest. + stru_path = DPATH / XYZ_NAME + + # 23: Call 'make_recipe' to create our fit recipe. + recipe = make_recipe(str(stru_path), str(gr_path)) + + # Tell the Fit Recipe we want to write the maximum amount of + # information to the terminal during fitting. + recipe.fithooks[0].verbose = 3 + + recipe.fix("all") + + tags = ["lat", "scale", "adp", "d2", "all"] + for tag in tags: + recipe.free(tag) + least_squares(recipe.residual, recipe.values, x_scale="jac") + + # Write the fitted data to a file. + profile = recipe.cluster.profile + profile.savetxt(fitdir / f"{basename}.fit") + + # Print the fit results to the terminal. + res = FitResults(recipe) + res.printResults() + + # Write the fit results to a file. + header = "crystal_HF.\n" + res.saveResults(resdir / f"{basename}.res", header=header) + + # Write a plot of the fit to a (pdf) file. + plot_results(recipe, figdir / basename) + + # End of function + + +if __name__ == "__main__": + main() + +# End of file diff --git a/docs/source/api/diffpy.cmi.rst b/docs/source/api/diffpy.cmi.rst index 3f3b7c1..9365832 100644 --- a/docs/source/api/diffpy.cmi.rst +++ b/docs/source/api/diffpy.cmi.rst @@ -1,18 +1,60 @@ :tocdepth: -1 -|title| -======= +diffpy.cmi package +================== -.. |title| replace:: diffpy.cmi Contents +.. automodule:: diffpy.cmi + :members: + :undoc-members: + :show-inheritance: -``diffpy.cmi`` includes Python and C++ libraries developed by the DiffPy team as well as external libraries necessary for functionality. +Submodules +---------- -Libraries developed by the DiffPy team --------------------------------------- +diffpy.cmi.log module +^^^^^^^^^^^^^^^^^^^^^ -.. include:: ../snippets/diffpy_libraries.rst +.. automodule:: diffpy.cmi.log + :members: + :undoc-members: + :show-inheritance: -External Libraries ------------------- +diffpy.cmi.conda module +^^^^^^^^^^^^^^^^^^^^^^^ -.. include:: ../snippets/external_libraries.rst +.. automodule:: diffpy.cmi.conda + :members: + :undoc-members: + :show-inheritance: + +diffpy.cmi.packsmanager module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.cmi.packsmanager + :members: + :undoc-members: + :show-inheritance: + +diffpy.cmi.installer module +^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.cmi.installer + :members: + :undoc-members: + :show-inheritance: + +diffpy.cmi.cli module +^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.cmi.cli + :members: + :undoc-members: + :show-inheritance: + +diffpy.cmi.profilesmanager module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.cmi.profilesmanager + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/source/available-packs.rst b/docs/source/available-packs.rst new file mode 100644 index 0000000..4092c2d --- /dev/null +++ b/docs/source/available-packs.rst @@ -0,0 +1,71 @@ +Packs +----- + +This page lists the dependencies required by each ``diffpy.cmi`` pack. + + +==== +core +==== + +The ``core`` pack provides the essential building blocks for creating and running regression workflows in ``diffpy.cmi``. + +This pack was created by members of the Billinge Group and the DiffPy community. + +- ``packaging`` +- ``PyYAML`` +- ``diffpy.utils`` +- ``diffpy.srfit`` +- ``diffpy.structure`` + +=== +pdf +=== + +The ``pdf`` pack is designed to handle pair distribution function (PDF) modeling and analysis. + +This pack was created by members of the Billinge Group and the DiffPy community. + +- ``diffpy.srreal`` +- ``pyobjcryst`` + +==== +docs +==== + +The ``docs`` pack contains the dependencies required to build the documentation for ``diffpy.cmi``. + +- ``sphinx`` +- ``sphinx_rtd_theme`` +- ``sphinx-copybutton`` +- ``doctr`` +- ``m2r`` + +======== +plotting +======== + +The ``plotting`` pack provides tools for plotting and visualizing data. + +- ``ipywidgets`` +- ``matplotlib`` +- ``ipympl`` +- ``bg-mpl-stylesheets`` +- ``py3dmol>=2.0.1`` + + +===== +tests +===== + +The ``tests`` pack contains the dependencies required for testing ``diffpy.cmi``. + +- ``flake8`` +- ``pytest`` +- ``codecov`` +- ``coverage`` +- ``pytest-cov`` +- ``pytest-env`` +- ``pytest-mock`` +- ``freezegun`` +- ``DeepDiff`` diff --git a/docs/source/available-profiles.rst b/docs/source/available-profiles.rst new file mode 100644 index 0000000..081c0a4 --- /dev/null +++ b/docs/source/available-profiles.rst @@ -0,0 +1,26 @@ +Profiles +-------- + +This page lists the packs and extra dependencies required by each ``diffpy.cmi`` profile. + +======== +pdf-plus +======== + +A comprehensive pair distribution function profile that includes plotting and Jupyter Notebook support. + +This pack was created by members of the Billinge Group and the DiffPy community. + +packs: ``core``, ``pdf``, ``plotting`` + +extras: ``ipykernel`` + +====== +_tests +====== + +Testing and development tools for ``diffpy.cmi``. + +packs: ``core``, ``pdf``, ``tests`` + +extras: ``_pytest.sh tar_url.txt``, ``_pytest.bat tar_url.txt`` diff --git a/docs/source/cli-commands.rst b/docs/source/cli-commands.rst new file mode 100644 index 0000000..f5157e2 --- /dev/null +++ b/docs/source/cli-commands.rst @@ -0,0 +1,124 @@ +:tocdepth: -1 + +.. index:: cli-commands + +.. _cli-commands: + +CMI Command-Line Interface (CLI) +-------------------------------- + +The ``cmi`` command provides access to ``diffpy.cmi``. +It allows users to explore, install, and run **packs**, **profiles**, and **example workflows**. + +============ +Getting Help +============ + +The ``-h`` flag is available for **all** cmi commands and subcommands. +It's highly recommended to use it wherever necessary. + +To display help for the main CLI, type + +.. code-block:: bash + + cmi -h + cmi --help + +Display help for a specific subcommand with, + +.. code-block:: bash + + cmi -h + +Open the full online manual in a web browser by typing, + +.. code-block:: bash + + cmi --manual + +==================== +``cmi info`` command +==================== + +To print information about available and installed packs, profiles, and examples, type, + +.. code-block:: bash + + cmi info + +To print information about packs, profiles, or examples, type + +.. code-block:: bash + + cmi info packs + cmi info profiles + cmi info examples + +======================= +``cmi install`` command +======================= + +To install packs or profiles into your environment, type + +.. code-block:: bash + + cmi install + cmi install + +Installation of multiple packs or profiles is also supported, e.g., + +.. code-block:: bash + + cmi install + +==================== +``cmi copy`` command +==================== + +To view all examples available to copy, type + +.. code-block:: bash + + cmi info examples + +To copy an example or list of examples to cwd, type + +.. code-block:: bash + + cmi copy + cmi copy + +To copy all examples from a pack or list of packs to cwd, type + +.. code-block:: bash + + cmi copy + cmi copy + +To copy all examples to cwd, type + +.. code-block:: bash + + cmi copy all + +To copy an example to a target directory, type + +.. code-block:: bash + + cmi copy -t + +To force overwrite a preexisting example directory, type + +.. code-block:: bash + + cmi copy -f + +==================== +``cmi env`` command +==================== + +To show basic information about your current conda environment, type + +.. code-block:: bash + + cmi env diff --git a/docs/source/conf.py b/docs/source/conf.py index bfa13cc..7d9b3a0 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -148,6 +148,7 @@ # html_theme_options = { "navigation_with_keys": "true", + "logo_only": True, } # Add any paths that contain custom themes here, relative to this directory. diff --git a/docs/source/getting-started.rst b/docs/source/getting-started.rst deleted file mode 100644 index 3277cd8..0000000 --- a/docs/source/getting-started.rst +++ /dev/null @@ -1,95 +0,0 @@ -:tocdepth: -1 - -.. index:: getting-started - -.. _getting-started: - -================ -Getting started -================ - -.. image:: ./img/pdfprimer.png - :alt: codecov-in-pr-comment - :width: 150px - :align: right - -For detailed instructions and in-depth examples of modeling with ``diffpy.cmi``, we highly recommend the book, - -*Atomic Pair Distribution Function Analysis: A Primer* by Simon J. L. Billinge and Kirsten M. Ø. Jensen (Oxford University Press, 2023). - -To purchase this book, please visit `this link `_. - -Installation ------------- - -To install ``diffpy.cmi``, create a new conda environment or activate an existing environment and install the package from the conda-forge channel. - -.. code-block:: bash - - conda create -n diffpy.cmi-env - conda install -c conda-forge diffpy.cmi - conda activate diffpy.cmi-env - -To confirm that the installation was successful, type - -.. code-block:: bash - - python -c "import diffpy.cmi; print(diffpy.cmi.__version__)" - -The output should print the latest version. - -If the above does not work, you can use ``pip`` to download and install the latest release from -`Python Package Index `_. -To install using ``pip`` into your ``diffpy.cmi_env`` environment, type - -.. code-block:: bash - - pip install diffpy.cmi - -Pack and Profile Installation ------------------------------ - -Use the `cmi` command-line interface to install and manage modular optional dependencies, known as `packs`, -and to configure or execute user-defined workflows that combine multiple packs with optional post-installation steps, -known as `profiles`. To use `cmi`, you can run the following example commands: - -Show available commands and options with, - -.. code-block:: bash - - cmi -h - -List installed and available packs and profiles, - -.. code-block:: bash - - cmi pack list - cmi profile list - -Show details of a specific pack or profile, - -.. code-block:: bash - - cmi pack show - cmi profile show - -Install a pack or profile (by name or path), - -.. code-block:: bash - - cmi install - cmi install - cmi install - -List and get installed examples, - -.. code-block:: bash - - cmi example list - cmi example (copy) - -Data and Examples ------------------ - -Worked examples and experimental data from the book are freely available at our -`GitHub repository `_. diff --git a/docs/source/img/CMI-logo.png b/docs/source/img/CMI-logo.png new file mode 100644 index 0000000..12a98cb Binary files /dev/null and b/docs/source/img/CMI-logo.png differ diff --git a/docs/source/img/Ni_fit.png b/docs/source/img/Ni_fit.png index e74a4f5..8f8865f 100644 Binary files a/docs/source/img/Ni_fit.png and b/docs/source/img/Ni_fit.png differ diff --git a/docs/source/img/diffpycmi_screenshot.png b/docs/source/img/diffpycmi_screenshot.png index b491920..579cf11 100644 Binary files a/docs/source/img/diffpycmi_screenshot.png and b/docs/source/img/diffpycmi_screenshot.png differ diff --git a/docs/source/img/issue_template.png b/docs/source/img/issue_template.png new file mode 100644 index 0000000..8a231df Binary files /dev/null and b/docs/source/img/issue_template.png differ diff --git a/docs/source/img/linefitfig1.png b/docs/source/img/linefitfig1.png new file mode 100644 index 0000000..cb1916d Binary files /dev/null and b/docs/source/img/linefitfig1.png differ diff --git a/docs/source/img/linefitfig2.png b/docs/source/img/linefitfig2.png new file mode 100644 index 0000000..b607859 Binary files /dev/null and b/docs/source/img/linefitfig2.png differ diff --git a/docs/source/img/linefitfig3.png b/docs/source/img/linefitfig3.png new file mode 100644 index 0000000..e5189bf Binary files /dev/null and b/docs/source/img/linefitfig3.png differ diff --git a/docs/source/index.rst b/docs/source/index.rst index 80057f2..d31c1a5 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -8,38 +8,64 @@ ``diffpy.cmi`` - Complex modeling infrastructure: a modular framework for multi-modal modeling of scientific data. -diffpy.cmi is designed as an extensible complex modeling infrastructure. Users and developers can readily integrate novel data types and constraints into custom workflows. While widely used for advanced analysis of structural data, the framework is general and can be applied to any problem where model parameters are refined to fit calculated quantities to data. +``diffpy.cmi`` is designed as an extensible complex modeling infrastructure. +Users and developers can readily integrate novel data types and constraints into custom workflows. +While widely used for advanced analysis of structural data, the framework is general and can be applied to any problem where +model parameters are refined to fit data. -diffpy.cmi is a community-driven project that supports Unix, Linux, macOS, and Windows platforms. It is designed to be used in Python scripts enabling flexible scripting and automation for advanced and reproducible workflows. Users are encouraged to leverage the software for their modeling needs and to contribute feedback, use cases, and extensions through the project community. +``diffpy.cmi`` is a community-driven project that supports Unix, Linux, macOS, and Windows platforms. +It is designed to be used in Python scripts enabling flexible scripting and automation for advanced and reproducible workflows. +Users are encouraged to leverage the software for their modeling needs and to contribute feedback, +use cases, and extensions through the project community. .. image:: ./img/diffpycmi_screenshot.png :alt: codecov-in-pr-comment - :width: 400px + :width: 600px :align: center ======================================= -Community Use and Extensible Modeling +The power of diffpy.cmi ======================================= -One of the key strengths of ``diffpy.cmi`` is its modular design, which allows the integration and fitting of *any* data type, not just PDFs. -While its current core functionality is in PDF modeling and multi-dataset fitting, **we actively encourage and support community-developed modules and workflows for any data types you see fit!** +``diffpy.cmi`` is designed to be a **generalized regression engine** for any data type, enabling researchers to fit, analyze, and combine multiple sources of information in a unified framework. + +.. raw:: html + +
+ diffpy.cmi can be used to fit ANY type of data! +
+ +One of the key strengths of ``diffpy.cmi`` is its modular design, which allows the integration and fitting of *any* data type. +While its most commonly used functionality is in pair distribution function (PDF) modeling and multi-dataset fitting, +**we actively encourage and support community-developed modules and workflows for any data types you see fit!** .. image:: ./img/cmi_problem_types.png :alt: codecov-in-pr-comment :width: 500px :align: center -Have you built a new workflow you'd like to implement into ``diffpy.cmi``? -We would love to **highlight your extension or application!** - -1. **Share your work:** Please `open an issue or a pull request `_ to share your work and help us expand the platform. -2. **Be recognized:** Community contributions and new use cases will be showcased and credited here. +To make ``diffpy.cmi`` easy to use, we organize functionality into **Packs** and **Profiles**, allowing users to contribute their own modules and workflows seamlessly. +Please see the :ref:`overview ` for more information on these concepts and how you can contribute your own extensions to the community! =============== Getting started =============== -To get started, please visit the :ref:`Getting started ` page. +To get started, please visit the :ref:`Getting started ` section. + + +.. image:: ./img/pdfprimer.png + :alt: codecov-in-pr-comment + :width: 150px + :align: right + +For detailed instructions and in-depth examples of modeling Pair Distribution Function data with ``diffpy.cmi``, we highly recommend the book, + +*Atomic Pair Distribution Function Analysis: A Primer* by Simon J. L. Billinge and Kirsten M. Ø. Jensen (Oxford University Press, 2023). + +To purchase this book, please visit `this link `_. + + ======= Authors @@ -52,7 +78,7 @@ https://github.com/diffpy/diffpy.cmi/graphs/contributors. Installation ============ -See the `README `_ +See the :ref:`installation` page or the `README `_ file included with the distribution. ================ @@ -76,14 +102,42 @@ If you use ``diffpy.cmi`` in a scientific publication, we would like you to cite ================= Table of contents ================= + .. toctree:: - :maxdepth: 2 + :maxdepth: 1 + :caption: WHAT IS DIFFPY.CMI? + + Overview + +.. toctree:: + :maxdepth: 1 + :caption: GETTING STARTED + + Installation + Command-Line Interface + Tutorial diffpy.cmi Script + Package API + +.. toctree:: + :maxdepth: 1 + :caption: AVAILABLE PACKS & PROFILES + + Packs + Profiles + +.. toctree:: + :maxdepth: 1 + :caption: EXAMPLES & MORE + + Examples + +.. toctree:: + :maxdepth: 1 + :caption: REFERENCE + + Release notes + License - getting-started - Tutorials - Package API - release - license ======= Indices diff --git a/docs/source/installation.rst b/docs/source/installation.rst new file mode 100644 index 0000000..624f5f8 --- /dev/null +++ b/docs/source/installation.rst @@ -0,0 +1,33 @@ +:tocdepth: -1 + +.. index:: installation + +.. _installation: + +================ +Installation +================ + +To install ``diffpy.cmi``, create a new conda environment or activate an existing environment and install the package from the conda-forge channel. + +.. code-block:: bash + + conda create -n diffpy.cmi-env + conda activate diffpy.cmi-env + conda install -c conda-forge diffpy.cmi + +To confirm that the installation was successful, type + +.. code-block:: bash + + cmi --version + +The output should print the latest version. + +If the above does not work, you can use ``pip`` to download and install the latest release from +`Python Package Index `_. +To install using ``pip`` into your ``diffpy.cmi_env`` environment, type + +.. code-block:: bash + + pip install diffpy.cmi diff --git a/docs/source/overview.rst b/docs/source/overview.rst new file mode 100644 index 0000000..dbf3783 --- /dev/null +++ b/docs/source/overview.rst @@ -0,0 +1,106 @@ + +.. _overview: + +Overview +=========== + +``diffpy.cmi`` is designed as an extensible complex modeling infrastructure. +Users and developers can readily integrate novel data types and constraints into custom workflows. +While widely used for advanced analysis of structural data, the framework is general and can be applied to any problem where +model parameters are refined to fit data. + +``diffpy.cmi`` is a community-driven project that supports Unix, Linux, macOS, and Windows platforms. +It is designed to be used in Python scripts enabling flexible scripting and automation for advanced and reproducible workflows. +Users are encouraged to leverage the software for their modeling needs and to contribute feedback, +use cases, and extensions through the project community. + +.. image:: ./img/CMI-logo.png + :alt: codecov-in-pr-comment + :width: 600px + :align: center + +To make ``diffpy.cmi`` easy to use, we organize functionality into **Packs** and **Profiles**, +allowing users to contribute their own modules and workflows seamlessly. + +.. _whats-a-pack: + +=============== +What's a Pack? +=============== + +In short, a **pack** is a collection of Python packages that work together to accomplish a specific modeling task within the ``diffpy.cmi`` framework. +All packs rely on the pack called ``core``, which provides the essential building blocks for creating and running regression workflows. + +For example, the ``pdf`` pack is designed to handle pair distribution function (PDF) modeling and analysis. It is comprised of two additional Python packages, +``diffpy.srreal`` and ``pyobjcryst``. + + +Why Packs? +----------- + +``diffpy.cmi`` is designed to be a centeralized place for all regression tasks. If a user wants to use ``diffpy.cmi`` for one specific regression task +and not another, they can do so without having to install unnecessary packages. This design limits version conflicts between packages +that may arise if all packages were bundled together. + +Overall, having a modular way to add new functionality is essential in keeping the codebase maintainable and user-friendly! + +How to contribute a Pack +------------------------- + +Have you built a new workflow you'd like to implement into ``diffpy.cmi``? +We would love to **highlight it here!** +To share your work with the community, we ask you to follow these simple steps: + +1. **Open an Issue:** Navigate to the ``diffpy.cmi`` `issues page `_ on GitHub and click :guilabel:`New Issue`. + Select the "New Pack Proposal" template. Fill out the template with the name of your pack and open the issue. + +.. image:: ./img/issue_template.png + :alt: codecov-in-pr-comment + :width: 500px + :align: center + +1. **Create a Pull Request:** Address all prompts in the issue thread and check all boxes. + Once everything is complete and the pack is ready to be added to ``diffpy.cmi``, + `create a pull request `_ (PR) linking to the issue. + The PR will be reviewed by the maintainers and merged once approved. +2. **Be recognized:** Make sure to add your pack to the list of available packs in the documentation! + Community contributions and new use cases will be showcased and credited here. + +=================== +What's a Profile? +=================== + +A **profile** is a pre-configured compilation of packs and packages for a specific data type or analysis task within the ``diffpy.cmi`` framework. +Profiles are designed to be easily installable configurations that bundle multiple packs and any additional dependencies +required for a particular modeling task. + +For example, the profile ``pdf-plus`` contains the ``plotting`` and ``pdf`` packs. +Additionally, it contains the package ``ipykernel`` to enable Jupyter Notebook support. + +Why Profiles? +------------------- + +Profiles are useful because they allow users to quickly set up and run modeling workflows without needing to configure each component individually. +Running a simple command ``cmi install `` will install all necessary packs and dependencies for that profile. + +How to contribute a Profile +--------------------------- + +Have you built a profile that you'd like to share with the community? +We would love to **highlight it here!** +To share your work with the community, we ask you to follow these simple steps: + +1. **Open an Issue:** Navigate to the ``diffpy.cmi`` `issues page `_ on GitHub and click :guilabel:`New Issue`. + Select the "New Profile Proposal" template. Fill out the template with the name of your profile and open the issue. + +.. image:: ./img/issue_template.png + :alt: codecov-in-pr-comment + :width: 500px + :align: center + +2. **Create a Pull Request:** Address all prompts in the issue thread and check all boxes. + Once everything is complete and the profile is ready to be added to ``diffpy.cmi``, + `create a pull request `_ (PR) linking to the issue. + The PR will be reviewed by the maintainers and merged once approved. +3. **Be recognized:** Make sure to add your profile to the list of available profiles in the documentation! + Community contributions and new use cases will be showcased and credited here. diff --git a/docs/source/tutorials/core.rst b/docs/source/tutorials/core.rst new file mode 100644 index 0000000..7afaf42 --- /dev/null +++ b/docs/source/tutorials/core.rst @@ -0,0 +1,9 @@ +==== +core +==== + +To copy an example to your current working directory, use the command ``cmi copy ``. + +Available Examples +------------------ +- linefit diff --git a/docs/source/tutorials/index.rst b/docs/source/tutorials/index.rst index bdcce44..020f918 100644 --- a/docs/source/tutorials/index.rst +++ b/docs/source/tutorials/index.rst @@ -1,228 +1,9 @@ -Tutorials -========= +====================== +Examples by pack +====================== -The atomic pair distribution function (PDF) provides a powerful route to understanding the local atomic structure of materials in real space. -Despite its utility, PDF fitting and analysis can be challenging. -The process of understand PDFs requires time, care, and the development of intuition to connect structural models to experimental data. -Hopefully by the end of this tutorial series, PDF fitting will go from being a mysterious black box to a powerful tool in your structural analysis. +.. toctree:: + :maxdepth: 1 -Example usage of ``diffpy.cmi`` can be found at `this GitHub repo `_. - -.. _structural-parameters: - -Structural parameters ---------------------- - -Before we start fitting PDFs, lets first understand the parameters that will be refined on and what they mean. -It is important to understand these parameters as they will help you gain better insight into the fitting process and -how to interpret the results. - -.. include:: ../snippets/structure_params.rst - -.. _dataset-parameters: - -Dataset parameters ------------------- - -.. include:: ../snippets/data_params.rst - - -Bulk Ni PDF fitting -------------------- -Although it is easier (and recommended) to fit PDFs of bulk homogeneous materials in `PDFgui `_, -fitting a bulk PDF in ``diffpy.cmi`` will provide you with a deeper insight into the fitting process. Additionally, this pedagogical -example will help you build up confidence in using ``diffpy.cmi``. - -For bulk PDFs, we highly recommend using PDFgui. PDFgui is a great stepping stone before using ``diffpy.cmi``. -If you don't know how to use PDFgui, please see this -`PDFgui tutorial `_ -to fit the same Ni PDF with PDFgui. - -.. admonition:: Data Download - - First, visit `this link `_ and download the files for this tutorial: - - - ``Ni.cif`` - - ``Ni.gr`` - -1. To start, we must first import all necessary modules and packages. - - .. code-block:: python - - import matplotlib.pyplot as plt - import numpy as np - - from diffpy.utils.parsers.loaddata import loadData - from diffpy.structure import loadStructure - from diffpy.srfit.fitbase import FitContribution, FitRecipe - from diffpy.srfit.fitbase import Profile - from diffpy.srfit.pdf import PDFParser, PDFGenerator - from diffpy.structure.parsers import getParser - from diffpy.srfit.structure import constrainAsSpaceGroup - -2. As a sanity check, lets load the cif and PDF data to see what they look like. - - .. code-block:: python - - stru_path = "~/path/to/data/Ni.cif" - data_path = "~/path/to/data/Ni.gr" - # Load the structure and PDF data - structure = loadStructure(stru_path) - pdf_data = loadData(data_path) - print("Ni cif file:") - print(structure) - - r = pdf_data[:, 0] - g = pdf_data[:, 1] - plt.plot(r, g, label="PDF Data") - plt.xlabel("r (Angstrom)") - plt.ylabel("G(r)") - plt.title("Ni PDF Data") - plt.legend() - plt.show() - -3. Once you see the data and have a feel for it, we can begin the fitting process. We will first define - the :ref:`dataset-parameters` and :ref:`Structural parameters `. These values - will be used to initialize our fit. Given this data, these values are reasonable starting points. - - .. code-block:: python - - PDF_RMIN = 1.5 - PDF_RMAX = 50 - PDF_RSTEP = 0.01 - QMAX = 25 - QMIN = 0.1 - CUBICLAT_I = 3.52 - SCALE_I = 0.4 - UISO_I = 0.005 - DELTA2_I = 2 - QDAMP_I = 0.04 - QBROAD_I = 0.02 - -4. Now, we will define a function called ``make_recipe``. - This function will essentially tell the fit what to do. It contains all the necessary parameters and - contributions for the PDF fitting process. Because looking at a function with a lot of code is scary, - here is a gist of what the function does. - - - .. image:: ../img/makerecipe_flow.png - :alt: codecov-in-pr-comment - :width: 210px - :align: right - - - **Parses PDF data:** Given the PDF data file it extracts the Q_min and Q_max values. - - **Parses cif file:** Given the cif file it extracts the structure and space group information. - - **Simulates a PDF:** Given the structure, it computes a simulated PDF over predefined r-range. - - **Creates a Fit Contribution:** This will hold the simulated PDF and the experimental PDF. - - **Creates a Fit Recipe:** This is the main recipe that combines all contributions and parameters for the fit. - - **Refines params based on Fit Recipe:** When the function is called, the parameters defined in the fit recipe are refined to best fit the data. - - - - .. code-block:: python - - def make_recipe(cif_path, dat_path): - - # 1. Get structural info - p_cif = getParser('cif') # Get the parser for CIF files - stru = p_cif.parseFile(cif_path) # Using the parser, load the structure from the CIF - sg = p_cif.spacegroup.short_name # Get the space group to constrain the fit later on - - # 2. Get PDF data - profile = Profile() # Create a Profile object to hold PDF data and metadata - parser = PDFParser() # Create a PDFParser to get the appropriate Q_min and Q_max - parser.parseFile(dat_path) # Parse the PDF data file - profile.loadParsedData(parser) # Load the parsed PDF data into the profile - profile.setCalculationRange( - xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP - ) # Set the calculation range for the PDF fit - - # 3. Create a PDFGenerator to generate a simulated PDF from the structure - genpdf = PDFGenerator("generatedPDF") # Give the generator a name - genpdf.setStructure(stru, periodic=True) # Give the generator the structure - - # 4. Create a Fit Contribution object - contribution = FitContribution("niPDFfit") # Give the contribution a name - contribution.addProfileGenerator(genpdf) # Add the PDFGenerator to the contribution - - # 5. Add the Profile to the contribution - contribution.setProfile(profile, xname="r") # Add the Profile to the contribution - - # 6. Set the equation used to combine the simulated PDF with the experimental PDF - contribution.setEquation("s1*generatedPDF") # scaling factor for the simulated PDF - - # 7. Create a Fit Recipe which turns our physics model into a mathematical recipe - recipe = FitRecipe() - recipe.addContribution(contribution) # Add the contribution to the recipe - - # 8. Initialize the experimental parameters - recipe.niPDFfit.generatedPDF.qdamp.value = QDAMP_I - recipe.niPDFfit.generatedPDF.qbroad.value = QBROAD_I - recipe.niPDFfit.generatedPDF.setQmin(QMIN) - recipe.niPDFfit.generatedPDF.setQmax(QMAX) - - # 9. Add scaling factor to the recipe - recipe.addVar(contribution.s1, value=SCALE_I, tag="scale") - - # 10. Add structural params to recipe, constraining them to the space group - spacegroupparams = constrainAsSpaceGroup(genpdf.phase, sg) # Extract SG constraints - for par in spacegroupparams.latpars: # Iterate over constrained lattice parameters - recipe.addVar(par, - value=CUBICLAT_I, - name="fcc_lat", - tag="lat") - for par in spacegroupparams.adppars: # Iterate over constrained ADPs - recipe.addVar(par, - value=UISO_I, - fixed=False, - name="fcc_ADP", - tag="adp") - recipe.addVar(genpdf.delta2, - name="Ni_Delta2", - value=DELTA2_I, - tag="d2") # Add delta2 parameter for PDF peak broadening - - # 11. Add instrumental Qdamp and Qbroad parameters to the recipe - recipe.addVar(genpdf.qdamp, - fixed=False, - name="Calib_Qdamp", - value=QDAMP_I, - tag="inst") - recipe.addVar(genpdf.qbroad, - fixed=False, - name="Calib_Qbroad", - value=QBROAD_I, - tag="inst") - return recipe - -5. Now we can call ``make_recipe`` and plot the fit, experimental, and difference curves to evaluate how well the data fit. - - .. code-block:: python - - recipe = make_recipe(cif_path, dat_path) # Call the function to create the fit recipe - recipe() - r = recipe.pdfcontrib.profile.x - g = recipe.pdfcontrib.profile.y - gcalc = recipe.pdfcontrib.profile.ycalc - diffzero = -0.65 * max(g) * np.ones_like(g) # offset the difference curve - diff = g - gcalc + diffzero - - plt.figure(figsize=(15, 6)) - plt.scatter(r, g, label="Experimental PDF") - plt.plot(r, gcalc, label="Fitted PDF") - plt.plot(r, diff, label="Difference") - - plt.xlabel("r (Angstrom)") - plt.ylabel("G(r)") - plt.title("Ni PDF Fit") - plt.legend() - plt.show() - - Once you run the above code, you should see a plot similar to the one below. - - .. image:: ../img/Ni_Fit.png - :alt: codecov-in-pr-comment - :width: 700px - :align: center - -Congratulations! You have successfully fit a bulk Ni PDF using ``diffpy.cmi``. You are now one step closer to becoming a PDF fitting expert. + core + pdf diff --git a/docs/source/tutorials/pdf.rst b/docs/source/tutorials/pdf.rst new file mode 100644 index 0000000..d12046e --- /dev/null +++ b/docs/source/tutorials/pdf.rst @@ -0,0 +1,249 @@ +=== +pdf +=== + +To copy an example to your current working directory, use the command ``cmi copy ``. + +Available Examples +------------------ +- ch03NiModelling +- ch05Fit2Phase +- ch06RefineCrystalStructureGen +- ch07StructuralPhaseTransitions +- ch08NPRefinement +- ch11ClusterXYZ + +Ni PDF Fitting Tutorial +----------------------- + +The atomic pair distribution function (PDF) provides a powerful route to understanding the local atomic structure of materials in real space. +Despite its utility, PDF fitting and analysis can be challenging. +The process of understand PDFs requires time, care, and the development of intuition to connect structural models to experimental data. +Hopefully by the end of this tutorial series, PDF fitting will go from being a mysterious black box to a powerful tool in your structural analysis. + +Example usage of ``diffpy.cmi`` can be found at `this GitHub repo `_. + +.. _structural-parameters: + +Structural parameters +^^^^^^^^^^^^^^^^^^^^^ + +Before we start fitting PDFs, lets first understand the parameters that will be refined on and what they mean. +It is important to understand these parameters as they will help you gain better insight into the fitting process and +how to interpret the results. + +.. include:: ../snippets/structure_params.rst + +.. _dataset-parameters: + +Dataset parameters +^^^^^^^^^^^^^^^^^^ + +.. include:: ../snippets/data_params.rst + + +Bulk Ni PDF fitting +^^^^^^^^^^^^^^^^^^^ + +Although it is easier (and recommended) to fit PDFs of bulk homogeneous materials in `PDFgui `_, +fitting a bulk PDF in ``diffpy.cmi`` will provide you with a deeper insight into the fitting process. Additionally, this pedagogical +example will help you build up confidence in using ``diffpy.cmi``. + +For bulk PDFs, we highly recommend using PDFgui. PDFgui is a great stepping stone before using ``diffpy.cmi``. +If you don't know how to use PDFgui, please see this +`PDFgui tutorial `_ +to fit the same Ni PDF with PDFgui. + +.. admonition:: Data Download + + To download the data and scripts for this fit, type in your command line, + + .. code-block:: bash + + cmi copy ch03NiModelling + + This will copy the example directory ``ch03NiModelling`` to your current working directory. + Within this directory exists data for this exercise and a script to fit the bulk Ni PDF. + Below walks you through the code in the script step-by-step. + +1. To start, we must first import all necessary modules and packages. + + .. code-block:: python + + import matplotlib.pyplot as plt + import numpy as np + + from diffpy.utils.parsers.loaddata import loadData + from diffpy.structure import loadStructure + from diffpy.srfit.fitbase import FitContribution, FitRecipe + from diffpy.srfit.fitbase import Profile + from diffpy.srfit.pdf import PDFParser, PDFGenerator + from diffpy.structure.parsers import getParser + from diffpy.srfit.structure import constrainAsSpaceGroup + +2. As a sanity check, lets load the cif and PDF data to see what they look like. + + .. code-block:: python + + stru_path = "~/path/to/data/Ni.cif" + data_path = "~/path/to/data/Ni.gr" + # Load the structure and PDF data + structure = loadStructure(stru_path) + pdf_data = loadData(data_path) + print("Ni cif file:") + print(structure) + + r = pdf_data[:, 0] + g = pdf_data[:, 1] + plt.plot(r, g, label="PDF Data") + plt.xlabel("r (Angstrom)") + plt.ylabel("G(r)") + plt.title("Ni PDF Data") + plt.legend() + plt.show() + +3. Once you see the data and have a feel for it, we can begin the fitting process. We will first define + the :ref:`dataset-parameters` and :ref:`Structural parameters `. These values + will be used to initialize our fit. Given this data, these values are reasonable starting points. + + .. code-block:: python + + PDF_RMIN = 1.5 + PDF_RMAX = 50 + PDF_RSTEP = 0.01 + QMAX = 25 + QMIN = 0.1 + CUBICLAT_I = 3.52 + SCALE_I = 0.4 + UISO_I = 0.005 + DELTA2_I = 2 + QDAMP_I = 0.04 + QBROAD_I = 0.02 + +4. Now, we will define a function called ``make_recipe``. + This function will essentially tell the fit what to do. It contains all the necessary parameters and + contributions for the PDF fitting process. Because looking at a function with a lot of code is scary, + here is a gist of what the function does. + + + .. image:: ../img/makerecipe_flow.png + :alt: codecov-in-pr-comment + :width: 210px + :align: right + + - **Parses PDF data:** Given the PDF data file it extracts the Q_min and Q_max values. + - **Parses cif file:** Given the cif file it extracts the structure and space group information. + - **Simulates a PDF:** Given the structure, it computes a simulated PDF over predefined r-range. + - **Creates a Fit Contribution:** This will hold the simulated PDF and the experimental PDF. + - **Creates a Fit Recipe:** This is the main recipe that combines all contributions and parameters for the fit. + - **Refines params based on Fit Recipe:** When the function is called, the parameters defined in the fit recipe are refined to best fit the data. + + + + .. code-block:: python + + def make_recipe(cif_path, dat_path): + + # 1. Get structural info + p_cif = getParser('cif') # Get the parser for CIF files + stru = p_cif.parseFile(cif_path) # Using the parser, load the structure from the CIF + sg = p_cif.spacegroup.short_name # Get the space group to constrain the fit later on + + # 2. Get PDF data + profile = Profile() # Create a Profile object to hold PDF data and metadata + parser = PDFParser() # Create a PDFParser to get the appropriate Q_min and Q_max + parser.parseFile(dat_path) # Parse the PDF data file + profile.loadParsedData(parser) # Load the parsed PDF data into the profile + profile.setCalculationRange( + xmin=PDF_RMIN, xmax=PDF_RMAX, dx=PDF_RSTEP + ) # Set the calculation range for the PDF fit + + # 3. Create a PDFGenerator to generate a simulated PDF from the structure + genpdf = PDFGenerator("generatedPDF") # Give the generator a name + genpdf.setStructure(stru, periodic=True) # Give the generator the structure + + # 4. Create a Fit Contribution object + contribution = FitContribution("niPDFfit") # Give the contribution a name + contribution.addProfileGenerator(genpdf) # Add the PDFGenerator to the contribution + + # 5. Add the Profile to the contribution + contribution.setProfile(profile, xname="r") # Add the Profile to the contribution + + # 6. Set the equation used to combine the simulated PDF with the experimental PDF + contribution.setEquation("s1*generatedPDF") # scaling factor for the simulated PDF + + # 7. Create a Fit Recipe which turns our physics model into a mathematical recipe + recipe = FitRecipe() + recipe.addContribution(contribution) # Add the contribution to the recipe + + # 8. Initialize the experimental parameters + recipe.niPDFfit.generatedPDF.qdamp.value = QDAMP_I + recipe.niPDFfit.generatedPDF.qbroad.value = QBROAD_I + recipe.niPDFfit.generatedPDF.setQmin(QMIN) + recipe.niPDFfit.generatedPDF.setQmax(QMAX) + + # 9. Add scaling factor to the recipe + recipe.addVar(contribution.s1, value=SCALE_I, tag="scale") + + # 10. Add structural params to recipe, constraining them to the space group + spacegroupparams = constrainAsSpaceGroup(genpdf.phase, sg) # Extract SG constraints + for par in spacegroupparams.latpars: # Iterate over constrained lattice parameters + recipe.addVar(par, + value=CUBICLAT_I, + name="fcc_lat", + tag="lat") + for par in spacegroupparams.adppars: # Iterate over constrained ADPs + recipe.addVar(par, + value=UISO_I, + fixed=False, + name="fcc_ADP", + tag="adp") + recipe.addVar(genpdf.delta2, + name="Ni_Delta2", + value=DELTA2_I, + tag="d2") # Add delta2 parameter for PDF peak broadening + + # 11. Add instrumental Qdamp and Qbroad parameters to the recipe + recipe.addVar(genpdf.qdamp, + fixed=False, + name="Calib_Qdamp", + value=QDAMP_I, + tag="inst") + recipe.addVar(genpdf.qbroad, + fixed=False, + name="Calib_Qbroad", + value=QBROAD_I, + tag="inst") + return recipe + +5. Now we can call ``make_recipe`` and plot the fit, experimental, and difference curves to evaluate how well the data fit. + + .. code-block:: python + + recipe = make_recipe(cif_path, dat_path) # Call the function to create the fit recipe + recipe() + r = recipe.pdfcontrib.profile.x + g = recipe.pdfcontrib.profile.y + gcalc = recipe.pdfcontrib.profile.ycalc + diffzero = -0.65 * max(g) * np.ones_like(g) # offset the difference curve + diff = g - gcalc + diffzero + + plt.figure(figsize=(15, 6)) + plt.scatter(r, g, label="Experimental PDF") + plt.plot(r, gcalc, label="Fitted PDF") + plt.plot(r, diff, label="Difference") + + plt.xlabel("r (Angstrom)") + plt.ylabel("G(r)") + plt.title("Ni PDF Fit") + plt.legend() + plt.show() + + Once you run the above code, you should see a plot similar to the one below. + + .. image:: ../img/Ni_fit.png + :alt: codecov-in-pr-comment + :width: 700px + :align: center + +Congratulations! You have successfully fit a bulk Ni PDF using ``diffpy.cmi``. You are now one step closer to becoming a PDF fitting expert. diff --git a/docs/source/writing-script.rst b/docs/source/writing-script.rst new file mode 100644 index 0000000..4b92ace --- /dev/null +++ b/docs/source/writing-script.rst @@ -0,0 +1,425 @@ +================================ +Writing a script with diffpy.cmi +================================ + +This guide provides a step-by-step walkthrough for creating a basic script using the ``diffpy.cmi`` framework. +We will follow the ``linefit`` example so you can familiarize yourself with the structure of a CMI script. + +If you would like, copy the ``linefit`` example to your current working directory by running, + +.. code-block:: bash + + cmi copy linefit + +To demonstrate how to fit data in ``diffpy.cmi``, we will start by trying to fit a simple line to some synthetic data. + +First, lets install the ``plotting`` pack if you haven't already done so. + +.. code-block:: bash + + cmi install plotting + +Now, open up a new Python script and start by importing the necessary modules, + +.. code-block:: python + + import matplotlib.pyplot as plt + import numpy as np + from scipy.optimize import leastsq + + from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, + ) + +Generate Synthetic Data +----------------------- + +Let's generate some synthetic data to fit, This data will be a simple line with some added noise, + +.. code-block:: python + + # Generate synthetic data + xobs = np.arange(-10, 10.1) + sigma_yobs = 0.3 * np.ones_like(xobs) * np.random.randn(xobs.size) # random error + yobs = 0.5 * xobs + 3 + sigma_yobs + +Lets now visualize the data by plotting it, + +.. code-block:: python + + plt.figure(figsize=(10, 6)) + plt.plot(xobs, yobs, marker='o', linestyle="none", label="Observed Data") + plt.legend() + plt.show() + +You should see a scatter plot that looks something like this, + +.. image:: /img/linefitfig1.png + :alt: Scatter plot of synthetic data + :align: center + :width: 400px + +``Profile`` +----------- + +Great, now lets begin setting up our fitting framework. We will start by creating a ``Profile`` to hold our data. +This is done to encapsulate the observed data so that it can be used in the fitting process. + +.. code-block:: python + + # Create a Profile to hold the data + linedata = Profile() + linedata.setObservedProfile(xobs, yobs, sigma_yobs) + +``FitContribution`` +------------------- + +Now it's time to define our model in a ``FitContribution``. +A ``FitContribution`` is a container that holds the model function and its associated parameters. + +Setting Fit Equation +^^^^^^^^^^^^^^^^^^^^^^ + +In this case, our model is a simple linear function defined by the equation ``y = Ax + B``, + +.. code-block:: python + + # Define a FitContribution: linear model A*x + B + linefit = FitContribution("linefit") + linefit.setProfile(linedata) + linefit.setEquation("A * x + B") + +To see the parameters we just created, we can print them out, + +.. code-block:: python + + linefit.show() + +This should output something like, + +.. code-block:: bash + + Parameters + ------------------------------------------------------------------------------ + x [-10. -9. -8. -7. -6. -5. -4. -3. -2. -1. 0. 1. 2. 3. + y [-1.8053485 -1.56263035 -1.11627164 -0.4137478 0.68210214 0.58758801 + dy [0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 + B None + A None + +Initialize Fitting Parameters +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Note that ``A`` and ``B`` are set to ``None`` since we haven't assigned them any initial values yet. +To do that, we can set them like this, + +.. code-block:: python + + linefit.A = 3 + linefit.B = 5 + print("Initial A value:", linefit.A.value) + print("Initial B value:", linefit.B.value) + +This should output, + +.. code-block:: bash + + Initial A value: 3 + Initial B value: 5 + +``FitRecipe`` +------------- + +Now that we have our model defined and initlialized, we can create a ``FitRecipe``. +The ``FitRecipe`` is the main container that holds all the ``FitContributions`` +and manages the fitting process. + +.. code-block:: python + + # Create a FitRecipe to manage fitting + recipe = FitRecipe() + +Adding ``FitContribution`` to ``FitRecipe`` +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +We can now add our ``linefit`` contribution to the recipe and print out the parameters, + +.. code-block:: python + + recipe.clearFitHooks() + recipe.addContribution(linefit) + recipe.show() + +This should output something like, + +.. code-block:: bash + + Parameters + ------------------------------------------------------------------------------ + linefit.x [-10. -9. -8. -7. -6. -5. -4. -3. -2. -1. 0. 1. 2. + linefit.y [-1.67605745 -1.19031421 -1.40162608 -0.90829441 0.38607679 0.44 + linefit.dy [0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0 + linefit.B 5 + linefit.A 3 + +Now you can see that the parameters are prefixed with ``linefit.``, +indicating they belong to the ``linefit`` contribution. Also, note that ``A`` and ``B`` now +have initial values assigned. + +Add Variables to Fit +-------------------- + +With everything set up, we can now mark the parameters we want to refine during the fitting process. +This is done using the ``.addVar()`` method of the ``FitRecipe``, + +.. code-block:: python + + recipe.addVar(recipe.linefit.A) + recipe.addVar(recipe.linefit.B) + +To see the variables that will be refined, we can print them out, + +.. code-block:: python + + print("recipe.A =", recipe.A) + print("recipe.A.value =", recipe.A.value) + print("recipe.values =", recipe.values) + print("recipe.names =", recipe.names) + print("recipe.residual() =", recipe.residual()) + +This should output something like, + +.. code-block:: bash + + recipe.A = ParameterProxy(A) + recipe.A.value = 3 + recipe.values = [3 5] + recipe.names = ['A', 'B'] + recipe.residual() = [-78.18212598 -67.62039727 -60.63792074 -52.12278541 -41.97888213 + -34.76069913 -27.49568671 -17.88327019 -10.00997001 -1.21702776 + 6.79454602 15.44637505 21.39664018 32.98689369 40.26685555 + 47.96728622 57.81169457 65.48416201 73.74878531 81.40669851 + 90.08765793] + +The ``recipe.residual()`` method computes the difference between the observed data and the model prediction. +As you can see, the residuals are quite large at this point since we haven't performed any fitting yet. + +To better visualize the residuals, we can plot them, + +.. code-block:: python + + ycalc = linefit.A.value * xobs + linefit.B.value + + plt.figure(figsize=(10, 6)) + plt.plot(xobs, yobs, marker='o', linestyle='None', label="Observed Data") + plt.plot(xobs, ycalc, label="Calculated Fit: Ax + B") + plt.legend() + plt.show() + +You should see a plot that looks something like this, + +.. image:: /img/linefitfig2.png + :alt: Plot of observed data and initial fit + :align: center + :width: 400px + +As you can see, the initial fit is quite poor, which is expected since we haven't refined the parameters yet. +So... lets refine them! + +Perform the Least-Squares Fit +----------------------------- + +Now we are ready to perform the least squares fitting using the ``leastsq`` function from ``scipy.optimize``. +The ``leastsq`` function minimizes the sum of squares between the observed data and the model prediction +by adjusting the parameters we marked for refinement. The least-squares algorithm is given by, + +.. math:: + + \text{minimize} \sum_{i} \left( y_{\text{obs}, i} - y_{\text{calc}, i} \right)^2 + +This is what is known as the **objective function**. The objective function is a function that +you want to minimize (or maximize) during the fitting process. In this case, +the squared difference between the calculated and observed values is what the algorithm will minimize. +In theory, our objective function could be anything. You could even customize your own! +But for now, we will use least-squares to optimize our fit. + +To perform a least-squares regression, we pass the residuals +(``recipe.residual``), which represent the differences to minimize, +as a function of the current parameter values (``recipe.values``) to ``leastsq``. + +.. code-block:: python + + leastsq(recipe.residual, recipe.values) + print("After leastsq:", recipe.names, "-->", recipe.values) + linefit.show() + +This should output something like, + +.. code-block:: bash + + After leastsq: ['A', 'B'] --> [0.51240164 3.00692156] + Parameters + ------------------------------------------------------------------------------ + x [-10. -9. -8. -7. -6. -5. -4. -3. -2. -1. 0. 1. 2. 3. + y [-2.33763938 -1.9018065 -0.9653354 -0.63162421 0.22997984 -0.17955301 + dy [0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 + A 0.512401638015315 + B 3.006921559716823 + +You can see that the parameters ``A`` and ``B`` have been updated to values that better fit the data. +Lets print the residual sum of squares to see how well the fit performed, + +.. code-block:: python + + print("recipe.residual() =", recipe.residual()) + +This should output something like, + +.. code-block:: bash + + recipe.residual() = [ 0.83916097 0.6429651 -0.76778838 -0.89453514 0.42300657 0.97663332 + -1.50946072 -0.21983212 -0.3464077 -1.84471305 -0.11995115 1.14584239 + 1.04321154 0.92606764 0.53831321 -0.06905766 -0.02106872 -0.78551651 + 1.3405239 -0.01692016 -1.28047336] + +As you can see, the residuals have significantly decreased, indicating a much better fit to the data. + +Lets visualize the final fit by plotting the observed data and the fitted line, + +.. code-block:: python + + ycalc = linefit.A.value * xobs + linefit.B.value + + plt.figure(figsize=(10, 6)) + plt.plot(xobs, yobs, marker='o', linestyle='None', label="Observed Data") + plt.plot(xobs, ycalc, label="Fitted Line: Ax + B") + plt.legend() + plt.show() + +You should see a plot that looks something like this, + +.. image:: /img/linefitfig3.png + :alt: Plot of observed data and final fitted line + :align: center + :width: 400px + +Wow! Look at that fit! + +``FitResults`` +-------------- + +To summarize the fitting results, we can create a ``FitResults`` object and pass our recipe to it, + +.. code-block:: python + + # Create FitResults to summarize the fit + results = FitResults(recipe) + print(results) + +This should output something like, + +.. code-block:: bash + + Overall + ------------------------------------------------------------------------------ + Residual 12.59360793 + Contributions 12.59360793 + Restraints 0.00000000 + Chi2 12.59360793 + Reduced Chi2 0.66282147 + Rw 0.05372518 + + Variables + ------------------------------------------------------------------------------ + A 5.18663792e-01 +/- 1.08112496e-02 + B 2.96331208e+00 +/- 6.54653670e-02 + + Variable Correlations greater than 25% + ------------------------------------------------------------------------------ + No correlations greater than 25% + +The value ``Rw`` is a measure of the quality of the fit, with lower values indicating a better fit. + +How to Fix Parameters +--------------------- + +.. note:: + + Because in this example we are fitting a simple line with only two parameters, + we can select any values for ``A`` and ``B`` and still get a good fit. However, + we demonstrate how to fix parameters for educational purposes. + +There are two ways to fix parameters in ``diffpy.cmi``, the first one is by +using the ``.fix()`` method on a parameter, + +.. code-block:: python + + recipe.fix(B=0) + print("Free:", recipe.names, "-->", recipe.values) + print("Fixed:", recipe.fixednames, "-->", recipe.fixedvalues) + +This should output something like, + +.. code-block:: bash + + Free: ['A'] --> [0.51315825] + Fixed: ['B'] --> [0] + +The other way to fix parameters is by setting ``fixed=True`` when adding the variable +with ``.addVar()`` to the recipe, + +.. code-block:: python + + recipe.addVar(recipe.linefit.B, fixed=True) + print("Free:", recipe.names, "-->", recipe.values) + print("Fixed:", recipe.fixednames, "-->", recipe.fixedvalues) + +This should output something like, + +.. code-block:: bash + + Free: ['A'] --> [0.49144738] + Fixed: ['B'] --> [5] + +Tips for Fitting Data +------------------------- + +Before we wrap up this tutorial, +here are some tips on selecting and refining parameters for fitting. + +Selecting Good Parameters +^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Because the ``leastsq`` regressor is a local optimization, you typically need to provide good starting values +for the parameters. The process of finding good starting values is an art which will be carefully crafted +over time as you gain experience with fitting data. Use your scientific intuition to +select good starting values! + + +Refining Strategy +^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Oftentimes, you need to fix certain parameters during the fitting process to find a solution that +better fits your data. This is a common practice in data fitting to improve the stability of the fit. + +Typically, the process goes like this: + +.. admonition:: Refining Strategy + + 1. **Good initial guess:** Start with good initial guesses for all parameters. + 2. **Refine on Parameters:** Refine all (or a subset of) parameters. If you see large correlations or instability, + try again with a different initial guess or a different subset of parameters. + 3. **Fixing Parameters:** Fix some parameters based on the results from step 2. + 4. **Refine again:** Refine the remaining free parameters. + +This process is where you spend most of your time when fitting data. + +Words of Encouragement +^^^^^^^^^^^^^^^^^^^^^^^^ + +Remember, all the computer knows how to do is minimize a value. +It has no understanding of the physical meaning of the parameters. +That is why we need smart people like yourself to guide the fitting process! diff --git a/news/cmi.rst b/news/cmi.rst deleted file mode 100644 index 1c02421..0000000 --- a/news/cmi.rst +++ /dev/null @@ -1,27 +0,0 @@ -**Added:** - -* Add modules ``cli``, ``conda``, ``installer``, ``log``, ``packsmanager``, ``profilesmanager``. -* Add cmi cli commands for managing/installing profiles and packs; example and manual commands. -* Add `all.yml` for profile installation demonstration. -* Add `_tests.yml` profile for profile post-steps demonstration. - -**Changed:** - -* Update names to skpkg standard. -* Change requirements dir for packs and profiles management. - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/short-desc-typo.rst b/news/color-print.rst similarity index 79% rename from news/short-desc-typo.rst rename to news/color-print.rst index 7deb81d..20e05e0 100644 --- a/news/short-desc-typo.rst +++ b/news/color-print.rst @@ -1,6 +1,6 @@ **Added:** -* No news needed, fixing typo in readme. +* Add color to console print statements. **Changed:** diff --git a/news/update-installation.rst b/news/fix-print-test.rst similarity index 78% rename from news/update-installation.rst rename to news/fix-print-test.rst index afca515..27fc85d 100644 --- a/news/update-installation.rst +++ b/news/fix-print-test.rst @@ -1,6 +1,6 @@ **Added:** -* Add installation instructions for packs. +* No news needed. **Changed:** diff --git a/news/rm-placeholders.rst b/news/print-profiles-test.rst similarity index 74% rename from news/rm-placeholders.rst rename to news/print-profiles-test.rst index 694c6a7..c7cead8 100644 --- a/news/rm-placeholders.rst +++ b/news/print-profiles-test.rst @@ -1,6 +1,6 @@ **Added:** -* No news needed: rm scikit-package placeholder files. +* Add test for ``print_profiles``. **Changed:** diff --git a/news/rmpy2.rst b/news/rmpy2.rst new file mode 100644 index 0000000..d4ffe6e --- /dev/null +++ b/news/rmpy2.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* Remove Python 2 code from ``linefit`` example. + +**Fixed:** + +* + +**Security:** + +* diff --git a/pyproject.toml b/pyproject.toml index 55c71c2..e65cd81 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -50,6 +50,7 @@ namespaces = false # to disable scanning PEP 420 namespaces (true by default) [project.scripts] cmi = "diffpy.cmi.cli:main" +"diffpy.cmi" = "diffpy.cmi.cli:main" [tool.setuptools.dynamic] dependencies = {file = ["requirements/packs/core.txt"]} @@ -86,3 +87,9 @@ exclude = ''' | tests/data )/ ''' + +[tool.setuptools] +include-package-data = true + +[tool.setuptools.package-data] +"diffpy.cmi" = ["../docs/examples/**/*"] diff --git a/requirements/packs/plotting.txt b/requirements/packs/plotting.txt index 6b41443..6a968c8 100644 --- a/requirements/packs/plotting.txt +++ b/requirements/packs/plotting.txt @@ -1,4 +1,5 @@ ipywidgets matplotlib ipympl +bg-mpl-stylesheets py3dmol>=2.0.1 diff --git a/requirements/profiles/all.yml b/requirements/profiles/pdf-plus.yml similarity index 100% rename from requirements/profiles/all.yml rename to requirements/profiles/pdf-plus.yml diff --git a/requirements/tests.txt b/requirements/tests.txt index fde0e31..a1092fb 100644 --- a/requirements/tests.txt +++ b/requirements/tests.txt @@ -8,3 +8,5 @@ pytest-env pytest-mock freezegun DeepDiff +psutil +bg-mpl-stylesheets diff --git a/src/diffpy/cmi/__init__.py b/src/diffpy/cmi/__init__.py index 62108fd..e2392e6 100644 --- a/src/diffpy/cmi/__init__.py +++ b/src/diffpy/cmi/__init__.py @@ -15,17 +15,9 @@ """Complex modeling infrastructure: a modular framework for multi-modal modeling of scientific data.""" -from importlib.resources import as_file, files - - -def get_package_dir(): - resource = files(__name__) - return as_file(resource) - __all__ = [ "__version__", - "get_package_dir", ] # package version diff --git a/src/diffpy/cmi/cli.py b/src/diffpy/cmi/cli.py index 50a793e..1b3eb90 100644 --- a/src/diffpy/cmi/cli.py +++ b/src/diffpy/cmi/cli.py @@ -15,91 +15,18 @@ import argparse from pathlib import Path -from shutil import copytree from typing import List, Optional, Tuple -from diffpy.cmi import __version__, get_package_dir +from diffpy.cmi import __version__ from diffpy.cmi.conda import env_info from diffpy.cmi.log import plog, set_log_mode from diffpy.cmi.packsmanager import PacksManager from diffpy.cmi.profilesmanager import ProfilesManager -# Examples -def _installed_examples_dir() -> Path: - """Return the absolute path to the installed examples directory. - - Returns - ------- - pathlib.Path - Directory containing shipped examples. - - Raises - ------ - FileNotFoundError - If the examples directory cannot be located in the installation. - """ - with get_package_dir() as pkgdir: - pkg = Path(pkgdir).resolve() - for c in ( - pkg / "docs" / "examples", - pkg.parents[2] / "docs" / "examples", - ): - if c.is_dir(): - return c - raise FileNotFoundError( - "Could not locate requirements/packs. Check your installation." - ) - - -def list_examples() -> List[str]: - """List installed example names. - - Returns - ------- - list of str - Installed example directory names. - """ - root = _installed_examples_dir() - if not root.exists(): - return [] - return sorted([p.name for p in root.iterdir() if p.is_dir()]) - - -def copy_example(example: str) -> Path: - """Copy an example into the current working directory. - - Parameters - ---------- - example : str - Example directory name under the installed examples root. - - Returns - ------- - pathlib.Path - Destination path created under the current working directory. - - Raises - ------ - FileNotFoundError - If the example directory does not exist. - FileExistsError - If the destination directory already exists. - """ - src = _installed_examples_dir() / example - if not src.exists() or not src.is_dir(): - raise FileNotFoundError(f"Example not found: {example}") - dest = Path.cwd() / example - if dest.exists(): - raise FileExistsError(f"Destination {dest} already exists") - copytree(src, dest) - return dest - - # Manual def open_manual_and_exit() -> None: - """Open the installed manual or fall back to the online version, - then exit. + """Open the manual in a web browser and exit. Notes ----- @@ -107,17 +34,7 @@ def open_manual_and_exit() -> None: """ import webbrowser - v = __version__.split(".post")[0] - webdocbase = "https://www.diffpy.org/doc/cmi/" + v - with get_package_dir() as packagedir: - localpath = Path(packagedir) / "docs" / "build" / "html" / "index.html" - url = ( - localpath.resolve().as_uri() - if localpath.is_file() - else f"{webdocbase}/index.html" - ) - if not localpath.is_file(): - plog.info("Manual files not found, falling back to online version.") + url = "https://diffpy.org/diffpy.cmi" plog.info("Opening manual at %s", url) webbrowser.open(url) raise SystemExit(0) @@ -135,72 +52,75 @@ def _build_parser() -> argparse.ArgumentParser: p = argparse.ArgumentParser( prog="cmi", description=( - "Welcome to diffpy-CMI, a complex modeling infrastructure " - "for multi-modal analysis of scientific data.\n\n" + """\ +Welcome to diffpy.cmi, a complex modeling infrastructure for +multi-modal analysis of scientific data. + +Diffpy.cmi is designed as an extensible complex modeling +infrastructure. Users and developers can readily integrate +novel data types and constraints into custom workflows. While +widely used for advanced analysis of structural data, the +framework is general and can be applied to any problem where +model parameters are refined to fit calculated quantities to +data. + +Diffpy.cmi is comprised of modular units called 'packs' and +'profiles' that facilitate tailored installations for specific +scientific applications. Run 'cmi info -h' for more details. +""" ), - formatter_class=argparse.ArgumentDefaultsHelpFormatter, + formatter_class=argparse.RawDescriptionHelpFormatter, ) p.add_argument( "-v", "--verbose", action="store_true", help="Enable debug logging." ) p.add_argument( - "-V", "--version", action="version", version=f"%(prog)s {__version__}" + "-V", + "--version", + action="version", + version=f"diffpy.cmi {__version__}", ) p.add_argument( - "--manual", action="store_true", help="Open manual and exit." + "--manual", + action="store_true", + help="Open online documentation and exit.", ) - p.set_defaults(_parser=p) - + p.set_defaults() sub = p.add_subparsers(dest="cmd", metavar="") - # example - p_example = sub.add_parser("example", help="List or copy an example") - p_example.set_defaults(_parser=p_example) - sub_ex = p_example.add_subparsers( - dest="example_cmd", metavar="" - ) - sub_ex.add_parser("list", help="List examples").set_defaults( - _parser=p_example - ) - p_example_copy = sub_ex.add_parser("copy", help="Copy an example to CWD") - p_example_copy.add_argument("name", metavar="EXAMPLE", help="Example name") - p_example_copy.set_defaults(_parser=p_example) - p_example.set_defaults(example_cmd=None) - - # pack - p_pack = sub.add_parser("pack", help="List packs or show a pack file") - p_pack.set_defaults(_parser=p_pack) - sub_pack = p_pack.add_subparsers(dest="pack_cmd", metavar="") - sub_pack.add_parser( - "list", help="List packs (Installed vs Available)" - ).set_defaults(_parser=p_pack) - p_pack_show = sub_pack.add_parser( - "show", help="Show a pack (by base name)" - ) - p_pack_show.add_argument("name", metavar="PACK", help="Pack base name") - p_pack_show.set_defaults(_parser=p_pack) - p_pack.set_defaults(pack_cmd=None) - - # profile - p_prof = sub.add_parser( - "profile", help="List profiles or show a profile file" - ) - p_prof.set_defaults(_parser=p_prof) - sub_prof = p_prof.add_subparsers(dest="profile_cmd", metavar="") - sub_prof.add_parser( - "list", help="List profiles (Installed vs Available)" - ).set_defaults(_parser=p_prof) - p_prof_show = sub_prof.add_parser( - "show", help="Show a profile (by base name)" - ) - p_prof_show.add_argument( - "name", metavar="PROFILE", help="Profile base name" + p_info = sub.add_parser( + "info", + help=("Prints info about packs, profiles, and examples.\n "), + description=( + """ +Definitions: +pack: A collection of data processing routines, models, and examples. + For example, the 'pdf' pack contains packages used for modeling + and refinement of the Atomic Pair Distribution Function (PDF). + +profile: A set of pre-defined packs or configurations for a specific + scientific workflow. Profiles can be installed or customized + for different use cases. + +examples: Example scripts or folders that can be copied locally using + 'cmi copy '. + """ + ), + formatter_class=argparse.RawDescriptionHelpFormatter, ) - p_prof_show.set_defaults(_parser=p_prof) - p_prof.set_defaults(profile_cmd=None) - + p_info.set_defaults() + sub_info = p_info.add_subparsers(dest="info_cmd", metavar="") + sub_info.add_parser( + "packs", help="Show available and installed packs." + ).set_defaults() + sub_info.add_parser( + "profiles", help="Show available and installed profiles." + ).set_defaults() + sub_info.add_parser( + "examples", help="Show available examples to copy." + ).set_defaults() # install (multiple targets) - p_install = sub.add_parser("install", help="Install packs/profiles") + p_install = sub.add_parser("install", help="Install packs/profiles.") p_install.add_argument( "targets", nargs="*", @@ -215,67 +135,40 @@ def _build_parser() -> argparse.ArgumentParser: help="Default conda channel for packages \ without explicit per-line channel.", ) - p_install.set_defaults(_parser=p_install) - + p_install.set_defaults() + + p_copy = sub.add_parser( + "copy", + help="Copy example directories.", + description="Copy example directories to the current " + "or specified location.", + usage="cmi copy [-h] [-t DIR] [-f] ...", + ) + p_copy.add_argument( + "name", + nargs="+", + help="Example name(s) to copy. Use `cmi info examples` to list.", + ) + p_copy.add_argument( + "-t", + "--target-dir", + dest="target_dir", + metavar="DIR", + help="Target directory to copy examples into. " + "Defaults to current working directory.", + ) + p_copy.add_argument( + "-f", + "--force", + action="store_true", + help="Force overwrite existing files and merge directories.", + ) + p_copy.set_defaults(func=_cmd_copy) # env sub.add_parser("env", help="Show basic conda environment info") - return p -# Helpers -def _installed_pack_path(mgr: PacksManager, name: str) -> Path: - """Return the absolute path to an installed pack file. - - Parameters - ---------- - mgr : PacksManager - Packs manager instance. - name : str - Pack basename (without ``.txt``). - - Returns - ------- - pathlib.Path - Absolute path to the pack file. - - Raises - ------ - FileNotFoundError - If the pack cannot be found. - """ - path = mgr.packs_dir / f"{name}.txt" - if not path.is_file(): - raise FileNotFoundError(f"Pack not found: {name} ({path})") - return path - - -def _installed_profile_path(name: str) -> Path: - """Return the absolute path to an installed profile file by - basename. - - Parameters - ---------- - name : str - Profile basename (without extension). - - Returns - ------- - pathlib.Path - Absolute path to the profile file. - - Raises - ------ - FileNotFoundError - If the profile cannot be found under the installed profiles directory. - """ - base = ProfilesManager().profiles_dir - for cand in (base / f"{name}.yml", base / f"{name}.yaml"): - if cand.is_file(): - return cand - raise FileNotFoundError(f"Profile not found: {name} (under {base})") - - def _resolve_target_for_install(s: str) -> Tuple[str, Path]: """Return ('pack'|'profile', absolute path) for a single install target. @@ -310,132 +203,9 @@ def _resolve_target_for_install(s: str) -> Tuple[str, Path]: return "pack", pack_path if profile_path: return "profile", profile_path - raise FileNotFoundError(f"No installed pack or profile named '{s}' found.") -def _cmd_example(ns: argparse.Namespace) -> int: - """Handle `cmi example` subcommands. - - Parameters - ---------- - ns : argparse.Namespace - Parsed arguments for the example subparser. - - Returns - ------- - int - Exit code (``0`` on success; non-zero on failure). - """ - if ns.example_cmd in (None, "copy"): - name = getattr(ns, "name", None) - if not name: - plog.error( - "Missing example name. Use `cmi example list` to see options." - ) - ns._parser.print_help() - return 1 - out = copy_example(name) - print(f"Example copied to: {out}") - return 0 - if ns.example_cmd == "list": - for g in list_examples(): - print(g) - return 0 - - plog.error("Unknown example subcommand.") - ns._parser.print_help() - return 2 - - -def _cmd_pack(ns: argparse.Namespace) -> int: - """Handle `cmi pack` subcommands. - - Parameters - ---------- - ns : argparse.Namespace - Parsed arguments for the pack subparser. - - Returns - ------- - int - Exit code (``0`` on success; non-zero on failure). - """ - mgr = PacksManager() - if ns.pack_cmd == "list": - names = mgr.available_packs() - installed, available = [], [] - for nm in names: - (installed if mgr.check_pack(nm) else available).append(nm) - - def dump(title: str, arr: List[str]) -> None: - print(title + ":") - if not arr: - print(" (none)") - else: - for n in arr: - print(f" - {n}") - - dump("Installed", installed) - dump("Available to install", available) - return 0 - - name = getattr(ns, "name", None) or getattr(ns, "pack_cmd", None) - if not name or name == "show": - plog.error("Usage: cmi pack (or: cmi pack show )") - ns._parser.print_help() - return 1 - - path = _installed_pack_path(mgr, name) - print(f"# pack: {name}\n# path: {path}\n") - print(path.read_text(encoding="utf-8")) - return 0 - - -def _cmd_profile(ns: argparse.Namespace) -> int: - """Handle `cmi profile` subcommands. - - Parameters - ---------- - ns : argparse.Namespace - Parsed arguments for the profile subparser. - - Returns - ------- - int - Exit code (``0`` on success; non-zero on failure). - """ - if ns.profile_cmd == "list": - pm = ProfilesManager() - names = pm.list_profiles() - installed, available = [], [] - for nm in names: - (installed if pm.check_profile(nm) else available).append(nm) - - def dump(title: str, arr: List[str]) -> None: - print(title + ":") - if not arr: - print(" (none)") - else: - for n in arr: - print(f" - {n}") - - dump("Installed", installed) - dump("Available to install", available) - return 0 - - name = getattr(ns, "name", None) or getattr(ns, "profile_cmd", None) - if not name or name == "show": - plog.error("Usage: cmi profile (or: cmi profile show )") - ns._parser.print_help() - return 1 - - path = _installed_profile_path(name) - print(f"# profile: {name}\n# path: {path}\n") - print(path.read_text(encoding="utf-8")) - return 0 - - def _cmd_install(ns: argparse.Namespace) -> int: """Handle `cmi install` subcommand for packs and profiles. @@ -456,7 +226,6 @@ def _cmd_install(ns: argparse.Namespace) -> int: ) ns._parser.print_help() return 1 - rc = 0 mgr = PacksManager() pm = ProfilesManager() @@ -504,6 +273,71 @@ def _cmd_env(_: argparse.Namespace) -> int: return 0 +def _cmd_info(ns: argparse.Namespace) -> int: + """Handle `cmi info` subcommands. + + Parameters + ---------- + ns : argparse.Namespace + Parsed arguments for the info subparser. + + Returns + ------- + int + Exit code (``0`` on success; non-zero on failure). + """ + packsmanager = PacksManager() + profilemanager = ProfilesManager() + if ns.info_cmd is None: + packsmanager.print_info() + print("\nINFO: Run `cmi info -h` for more options.") + return 0 + if ns.info_cmd == "packs": + packsmanager.print_packs() + return 0 + if ns.info_cmd == "profiles": + profilemanager.print_profiles() + return 0 + if ns.info_cmd == "examples": + packsmanager.print_examples() + return 0 + ns._parser.print_help() + return 2 + + +def _cmd_copy(ns: argparse.Namespace) -> int: + """Handle `cmi copy` subcommand for copying example directories. + + Parameters + ---------- + ns : argparse.Namespace + Parsed arguments for the copy subparser. + + Returns + ------- + int + Exit code (``0`` on success; non-zero on failure). + """ + names = getattr(ns, "name", None) + target_dir = getattr(ns, "target_dir", None) + force = getattr(ns, "force", False) + + if not names: + plog.error( + "Missing example name(s). Use `cmi info examples` to see options." + ) + ns._parser.print_help() + return 1 + + try: + pkm = PacksManager() + pkm.copy_examples(names, target_dir=target_dir, force=force) + return 0 + except FileNotFoundError as e: + plog.error("%s", e) + return 1 + + def main(argv: Optional[List[str]] = None) -> int: """Run the CMI CLI. @@ -519,27 +353,20 @@ def main(argv: Optional[List[str]] = None) -> int: """ parser = _build_parser() ns = parser.parse_args(argv) - set_log_mode(ns.verbose) - if ns.manual: open_manual_and_exit() - if ns.cmd is None: parser.print_help() return 2 - - if ns.cmd == "example": - return _cmd_example(ns) - if ns.cmd == "pack": - return _cmd_pack(ns) - if ns.cmd == "profile": - return _cmd_profile(ns) + if ns.cmd == "info": + return _cmd_info(ns) + if ns.cmd == "copy": + return _cmd_copy(ns) if ns.cmd == "install": return _cmd_install(ns) if ns.cmd == "env": return _cmd_env(ns) - plog.error("Unknown command: %s", ns.cmd) return 2 diff --git a/src/diffpy/cmi/packsmanager.py b/src/diffpy/cmi/packsmanager.py index bd8b10b..dc7f5c4 100644 --- a/src/diffpy/cmi/packsmanager.py +++ b/src/diffpy/cmi/packsmanager.py @@ -12,11 +12,11 @@ # See LICENSE.rst for license information. # ############################################################################## - +import shutil +from importlib.resources import as_file from pathlib import Path from typing import List, Union -from diffpy.cmi import get_package_dir from diffpy.cmi.installer import ( ParsedReq, install_requirements, @@ -25,12 +25,46 @@ ) from diffpy.cmi.log import plog -__all__ = ["PacksManager"] +__all__ = ["PacksManager", "get_package_dir"] + + +class Styles: + RESET = "\033[0m" + # styles + BOLD = "\033[1m" + UNDER = "\033[4m" + # colors + RED = "\033[31m" + GREEN = "\033[32m" + YELLOW = "\033[33m" + BLUE = "\033[34m" + MAGENTA = "\033[35m" + CYAN = "\033[36m" + +def get_package_dir(root_path=None): + """Get the package directory as a context manager. -def _installed_packs_dir() -> Path: + Parameters + ---------- + root_path : str, optional + Used for testing, overrides the files(__name__) call. + + Returns + ------- + context manager + A context manager that yields a pathlib.Path to the package directory. + """ + if root_path is None: + resource = Path(__file__).parents[0] + else: + resource = root_path + return as_file(resource) + + +def _installed_packs_dir(root_path=None) -> Path: """Locate requirements/packs/ for the installed package.""" - with get_package_dir() as pkgdir: + with get_package_dir(root_path) as pkgdir: pkg = Path(pkgdir).resolve() for c in ( pkg / "requirements" / "packs", @@ -51,10 +85,24 @@ class PacksManager: packs_dir : pathlib.Path Absolute path to the installed packs directory. Defaults to `requirements/packs` under the installed package. + examples_dir : pathlib.Path + Absolute path to the installed examples directory. + Defaults to `docs/examples` under the installed package. """ - def __init__(self) -> None: - self.packs_dir = _installed_packs_dir() + def __init__(self, root_path=None) -> None: + self.packs_dir = _installed_packs_dir(root_path) + self.examples_dir = self._get_examples_dir() + + def _get_examples_dir(self) -> Path: + """Return the absolute path to the installed examples directory. + + Returns + ------- + pathlib.Path + Directory containing shipped examples. + """ + return (self.packs_dir / ".." / ".." / "docs" / "examples").resolve() def available_packs(self) -> List[str]: """List all available packs. @@ -68,6 +116,162 @@ def available_packs(self) -> List[str]: p.stem for p in self.packs_dir.glob("*.txt") if p.is_file() ) + def available_examples(self) -> dict[str, List[tuple[str, Path]]]: + """Finds all examples for each pack and builds a dict. + + Parameters + ---------- + root_path : Path + Root path to the examples directory. + Returns + ------- + dict + A dictionary mapping pack names to lists of example names. + + Raises + ------ + FileNotFoundError + If the provided root_path does not exist or is not a directory. + """ + example_dir = self.examples_dir + examples_dict = {} + for pack_path in sorted(example_dir.iterdir()): + if pack_path.is_dir(): + pack_name = pack_path.stem + examples_dict[pack_name] = [] + for example_path in sorted(pack_path.iterdir()): + if example_path.is_dir(): + example_name = example_path.stem + examples_dict[pack_name].append( + (example_name, example_path) + ) + return examples_dict + + def copy_examples( + self, + examples_to_copy: List[str], + target_dir: Union[Path | str] = None, + force: bool = False, + ) -> None: + """Copy examples or packs into the target or current working + directory. + + Parameters + ---------- + examples_to_copy : list of str + User-specified pack(s), example(s), or "all" to copy all. + target_dir : pathlib.Path or str, optional + Target directory to copy examples into. Defaults to current + working directory. + force : bool, optional + Defaults to ``False``. If ``True``, existing files are + overwritten and directories are merged + (extra files in the target are preserved). + """ + if isinstance(target_dir, str): + target_dir = Path(target_dir) + self._target_dir = target_dir.resolve() if target_dir else Path.cwd() + self._force = force + + if "all" in examples_to_copy: + self._copy_all() + return + + for item in examples_to_copy: + if item in self.available_examples(): + self._copy_pack(item) + elif self._is_example_name(item): + self._copy_example(item) + else: + raise FileNotFoundError( + f"No examples or packs found for input: '{item}'" + ) + del self._target_dir + del self._force + return + + def _copy_all(self): + """Copy all packs and examples.""" + for pack_name in self.available_examples(): + self._copy_pack(pack_name) + + def _copy_pack(self, pack_name): + """Copy all examples in a single pack.""" + examples = self.available_examples().get(pack_name, []) + for ex_name, ex_path in examples: + self._copy_tree_to_target(pack_name, ex_name, ex_path) + + def _copy_example(self, example_name): + """Copy a single example by its name.""" + example_found = False + for pack_name, examples in self.available_examples().items(): + for ex_name, ex_path in examples: + if ex_name == example_name: + self._copy_tree_to_target(pack_name, ex_name, ex_path) + example_found = True + if not example_found: + raise FileNotFoundError( + f"No examples or packs found for input: '{example_name}'" + ) + + def _is_example_name(self, name): + """Return True if the given name matches any known example.""" + for pack_name, examples in self.available_examples().items(): + for example_name, _ in examples: + if example_name == name: + return True + return False + + def _copy_tree_to_target(self, pack_name, example_name, example_origin): + """Copy an example folder from source to the user's target + directory.""" + target_dir = self._target_dir / pack_name / example_name + target_dir.parent.mkdir(parents=True, exist_ok=True) + if target_dir.exists() and self._force: + self._overwrite_example( + example_origin, target_dir, pack_name, example_name + ) + return + if target_dir.exists(): + self._copy_missing_files(example_origin, target_dir) + print( + f"WARNING: Example '{pack_name}/{example_name}'" + " already exists at the specified target directory. " + "Existing files were left unchanged; " + "new or missing files were copied. To overwrite everything, " + "rerun with --force." + ) + return + self._copy_new_example( + example_origin, target_dir, pack_name, example_name + ) + + def _overwrite_example( + self, example_origin, target, pack_name, example_name + ): + """Delete target and copy example.""" + shutil.rmtree(target) + shutil.copytree(example_origin, target) + print(f"Overwriting example '{pack_name}/{example_name}'.") + + def _copy_missing_files(self, example_origin, target): + """Copy only files and directories that are missing in the + target.""" + for example_item in example_origin.rglob("*"): + rel_path = example_item.relative_to(example_origin) + target_item = target / rel_path + if example_item.is_dir(): + target_item.mkdir(parents=True, exist_ok=True) + elif example_item.is_file() and not target_item.exists(): + target_item.parent.mkdir(parents=True, exist_ok=True) + shutil.copy2(example_item, target_item) + + def _copy_new_example( + self, example_origin, target, pack_name, example_name + ): + shutil.copytree(example_origin, target) + print(f"Copied example '{pack_name}/{example_name}'.") + def _resolve_pack_file(self, identifier: Union[str, Path]) -> Path: """Resolve a pack identifier to an absolute .txt path. @@ -159,3 +363,48 @@ def install_pack(self, identifier: str | Path) -> None: plog.info("Pack '%s' installation complete.", path.stem) else: plog.error("Pack '%s' installation failed.", path.stem) + + def print_packs(self) -> None: + """Print information about available packs.""" + uninstalled_packs, installed_packs = [], [] + s = Styles() + for pack in self.available_packs(): + if self.check_pack(pack): + installed_packs.append(pack) + else: + uninstalled_packs.append(pack) + print(f"{s.BOLD}{s.UNDER}{s.BLUE}Installed Packs:{s.RESET}") + for pack in installed_packs: + if not installed_packs: + print(" (none)") + else: + print(f" {pack}") + print(f"\n{s.BOLD}{s.UNDER}{s.BLUE}Available Packs:{s.RESET}") + if not uninstalled_packs: + print(" (all packs installed)") + else: + for pack in uninstalled_packs: + print(f" {pack}") + + def print_examples(self) -> None: + """Print information about available examples.""" + s = Styles() + print(f"\n{s.BOLD}{s.UNDER}{s.CYAN}Examples:{s.RESET}") + examples_dict = self.available_examples() + for pack, examples in examples_dict.items(): + print(f" {s.BOLD}{pack}:{s.RESET}") + for ex_name, _ in examples: + print(f" - {ex_name}") + + def print_info(self) -> None: + """Print information about available packs, profiles, and + examples.""" + # packs + self.print_packs() + # profiles + from diffpy.cmi.profilesmanager import ProfilesManager + + prm = ProfilesManager() + prm.print_profiles() + # examples + self.print_examples() diff --git a/src/diffpy/cmi/profilesmanager.py b/src/diffpy/cmi/profilesmanager.py index 533b239..c88b5c9 100644 --- a/src/diffpy/cmi/profilesmanager.py +++ b/src/diffpy/cmi/profilesmanager.py @@ -26,11 +26,26 @@ presence_check, ) from diffpy.cmi.log import plog -from diffpy.cmi.packsmanager import PacksManager +from diffpy.cmi.packsmanager import PacksManager, Styles, get_package_dir __all__ = ["Profile", "ProfilesManager"] +def _installed_profiles_dir(root_path=None) -> Path: + """Locate requirements/profiles/ for the installed package.""" + with get_package_dir(root_path) as pkgdir: + pkg = Path(pkgdir).resolve() + for c in ( + pkg / "requirements" / "profiles", + pkg.parents[2] / "requirements" / "profiles", + ): + if c.is_dir(): + return c + raise FileNotFoundError( + "Could not locate requirements/profiles. Check your installation." + ) + + @dataclass class Profile: """Container for a resolved profile. @@ -45,6 +60,19 @@ class Profile: Extra requirement lines (scripts or packages). source : path-like Absolute path to the YAML file that defined the profile. + + Profile Format + -------------- + All profile `.yaml` files must have the following structure:: + + packs: + - + + extras: + - + + The file name is the profile identifier used for installing profiles. + See `requirements/profiles/all.yml` for an example. """ name: str @@ -65,9 +93,14 @@ class ProfilesManager: Defaults to `requirements/profiles` under the installed package. """ - def __init__(self, packs_mgr: Optional[PacksManager] = None) -> None: - self.packs_mgr = packs_mgr or PacksManager() - self.profiles_dir = self.packs_mgr.packs_dir.parent / "profiles" + def __init__( + self, + packs_mgr: Optional[PacksManager] = None, + root_path=None, + ) -> None: + + self.packs_mgr = packs_mgr or PacksManager(root_path=root_path) + self.profiles_dir = _installed_profiles_dir(root_path) # Resolution & loading def _resolve_profile_file(self, identifier: Union[str, Path]) -> Path: @@ -149,7 +182,7 @@ def load(self, identifier: Union[str, Path]) -> Profile: name = data.get("name") or path.stem return Profile(name=name, packs=packs, extras=extras, source=path) - def list_profiles(self) -> List[str]: + def available_profiles(self) -> List[str]: """Return available installed profiles by basename. Returns @@ -198,3 +231,25 @@ def install(self, identifier: Union[str, Path]) -> None: plog.error("Profile '%s' installation failed.", prof.name) return exit_code + + def print_profiles(self) -> None: + """Print available and installed profiles.""" + s = Styles() + installed_profiles, uninstalled_profiles = [], [] + for profile_name in self.available_profiles(): + if self.check_profile(profile_name): + installed_profiles.append(profile_name) + else: + uninstalled_profiles.append(profile_name) + print(f"\n{s.BOLD}{s.UNDER}{s.MAGENTA}Installed Profiles:{s.RESET}") + if not installed_profiles: + print(" (none)") + else: + for profile in installed_profiles: + print(f" {profile}") + print(f"\n{s.BOLD}{s.UNDER}{s.MAGENTA}Available Profiles:{s.RESET}") + if not uninstalled_profiles: + print(" (all profiles installed)") + else: + for profile in uninstalled_profiles: + print(f" {profile}") diff --git a/tests/conftest.py b/tests/conftest.py index e3b6313..6f8d937 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -1,9 +1,132 @@ import json from pathlib import Path +import matplotlib import pytest +@pytest.fixture(scope="function") +def example_cases(tmp_path_factory): + """Copy the entire examples tree into a temp directory once per test + session. + + Returns the path to that copy. + """ + root_temp_dir = tmp_path_factory.mktemp("temp") + cwd = root_temp_dir / "cwd" + cwd.mkdir(parents=True, exist_ok=True) + existing_dir = cwd / "existing_target" + existing_dir.mkdir(parents=True, exist_ok=True) + + # case 1: pack with no examples + case1ex_dir = root_temp_dir / "case1" / "docs" / "examples" + case1 = case1ex_dir / "empty_pack" # empty_pack + case1.mkdir(parents=True, exist_ok=True) + case1req_dir = root_temp_dir / "case1" / "requirements" / "packs" + case1req_dir.mkdir(parents=True, exist_ok=True) + + # Case 2: pack with multiple examples + case2ex_dir = root_temp_dir / "case2" / "docs" / "examples" + case2a = ( + case2ex_dir / "full_pack" / "ex1" / "solution" / "diffpy-cmi" + ) # full_pack, ex1 + case2a.mkdir(parents=True, exist_ok=True) + (case2a / "script1.py").write_text(f"# {case2a.name} script1\n") + + case2b = ( + case2ex_dir / "full_pack" / "ex2" / "random" / "path" + ) # full_pack, ex2 + case2b.mkdir(parents=True, exist_ok=True) + (case2b / "script1.py").write_text(f"# {case2b.name} script1\n") + (case2b / "script2.py").write_text(f"# {case2b.name} script2\n") + + case2req_dir = root_temp_dir / "case2" / "requirements" / "packs" + case2req_dir.mkdir(parents=True, exist_ok=True) + + # Case 3: multiple packs with multiple examples + case3ex_dir = root_temp_dir / "case3" / "docs" / "examples" + case3a = case3ex_dir / "packA" / "ex1" # packA, ex1 + case3a.mkdir(parents=True, exist_ok=True) + (case3a / "script1.py").write_text(f"# {case3a.name} script1\n") + + case3b = case3ex_dir / "packA" / "ex2" / "solutions" # packA, ex2 + case3b.mkdir(parents=True, exist_ok=True) + (case3b / "script2.py").write_text(f"# {case3b.name} script2\n") + + case3c = ( + case3ex_dir / "packB" / "ex3" / "more" / "random" / "path" + ) # packB, ex3 + case3c.mkdir(parents=True, exist_ok=True) + (case3c / "script3.py").write_text(f"# {case3c.name} script3\n") + (case3c / "script4.py").write_text(f"# {case3c.name} script4\n") + + case3req_dir = root_temp_dir / "case3" / "requirements" / "packs" + case3req_dir.mkdir(parents=True, exist_ok=True) + + # Case 4: no pack found (empty directory) + case4ex_dir = root_temp_dir / "case4" / "docs" / "examples" + case4 = case4ex_dir + case4.mkdir(parents=True, exist_ok=True) + case4req_dir = root_temp_dir / "case4" / "requirements" / "packs" + case4req_dir.mkdir(parents=True, exist_ok=True) + + # Case 5: multiple packs with the same example names + case5ex_dir = root_temp_dir / "case5" / "docs" / "examples" + + case5a = case5ex_dir / "packA" / "ex1" / "path1" # packA, ex1 + case5a.mkdir(parents=True, exist_ok=True) + (case5a / "script1.py").write_text(f"# {case5a.name} script1\n") + + case5b = case5ex_dir / "packB" / "ex1" / "path2" # packB, ex1 + case5b.mkdir(parents=True, exist_ok=True) + (case5b / "script2.py").write_text(f"# {case5b.name} script2\n") + + case5c = case5ex_dir / "packA" / "ex2" # packA, ex2 + case5c.mkdir(parents=True, exist_ok=True) + (case5c / "script3.py").write_text(f"# {case5c.name} script3\n") + + case5d = case5ex_dir / "packB" / "ex3" + case5d.mkdir(parents=True, exist_ok=True) + (case5d / "script4.py").write_text(f"# {case5d.name} script4\n") + + case5e = case5ex_dir / "packB" / "ex4" + case5e.mkdir(parents=True, exist_ok=True) + (case5e / "script5.py").write_text(f"# {case5e.name} script5\n") + + case5reqs_dir = root_temp_dir / "case5" / "requirements" + case5packs_dir = case5reqs_dir / "packs" + case5packs_dir.mkdir(parents=True, exist_ok=True) + (case5packs_dir / "packA.txt").write_text("requests") + (case5packs_dir / "packB.txt").write_text("attrs") + + case5profiles_dir = case5reqs_dir / "profiles" + case5profiles_dir.mkdir(parents=True, exist_ok=True) + profileAyml = """\ +packs: +- packA + +extras: +- ipykernel + """ + profileByml = """\ +packs: +- packB + +extras: +- notebook + """ + (case5profiles_dir / "profileA.yml").write_text(profileAyml) + (case5profiles_dir / "profileB.yml").write_text(profileByml) + + yield root_temp_dir + + +@pytest.fixture(scope="session", autouse=True) +def use_headless_matplotlib(): + """Force matplotlib to use a headless backend during tests.""" + matplotlib.use("Agg") + + @pytest.fixture def user_filesystem(tmp_path): base_dir = Path(tmp_path) diff --git a/tests/test_cli.py b/tests/test_cli.py new file mode 100644 index 0000000..e69de29 diff --git a/tests/test_packsmanager.py b/tests/test_packsmanager.py new file mode 100644 index 0000000..61813d2 --- /dev/null +++ b/tests/test_packsmanager.py @@ -0,0 +1,397 @@ +import os +import re +from pathlib import Path + +import pytest + +from diffpy.cmi import installer +from diffpy.cmi.packsmanager import PacksManager, Styles + + +def paths_and_names_match(expected, actual, root): + """Compare two tuples (example_name, path), ignoring temp dir + differences.""" + if len(expected) != len(actual): + return False + for (exp_name, exp_path), (act_name, act_path) in zip(expected, actual): + if exp_name != act_name: + return False + actual_rel_path = act_path.relative_to(root).as_posix() + expected_path_norm = Path(exp_path).as_posix() + if actual_rel_path != expected_path_norm: + return False + return True + + +example_params = [ + # 1) pack with no examples. Expect {'empty_pack': []} + # 2) pack with multiple examples. + # Expect {'full_pack': [('example1`, path_to_1'), 'example2', path_to_2)] + # 3) multiple packs. Expect dict with multiple pack:tuple pairs + # 4) no pack found. Expect {} + # case 1: pack with no examples. Expect {'empty_pack': []} + # 5) multiple packs with the same example names + # Expect dict with multiple pack:tuple pairs + ( + "case1", + {"empty_pack": []}, + ), + # case 2: pack with multiple examples. + # Expect {'full_pack': [('example1', path_to_1), + # ('example2', path_to_2)]} + ( + "case2", + { + "full_pack": [ + ("ex1", "case2/docs/examples/full_pack/ex1"), + ("ex2", "case2/docs/examples/full_pack/ex2"), + ] + }, + ), + # case 3: multiple packs. Expect dict with multiple pack:tuple pairs + ( + "case3", + { + "packA": [ + ("ex1", "case3/docs/examples/packA/ex1"), + ("ex2", "case3/docs/examples/packA/ex2"), + ], + "packB": [("ex3", "case3/docs/examples/packB/ex3")], + }, + ), + ( # case 4: no pack found. Expect {} + "case4", + {}, + ), + ( # case 5: multiple packs with duplicate example names + # Expect dict with multiple pack:tuple pairs + "case5", + { + "packA": [ + ("ex1", "case5/docs/examples/packA/ex1"), + ("ex2", "case5/docs/examples/packA/ex2"), + ], + "packB": [ + ("ex1", "case5/docs/examples/packB/ex1"), + ("ex3", "case5/docs/examples/packB/ex3"), + ("ex4", "case5/docs/examples/packB/ex4"), + ], + }, + ), +] + + +@pytest.mark.parametrize("input,expected", example_params) +def test_available_examples(input, expected, example_cases): + case_dir = example_cases / input + pkmg = PacksManager(case_dir) + actual = pkmg.available_examples() + assert actual.keys() == expected.keys() + for pack in expected: + assert paths_and_names_match( + expected[pack], actual[pack], example_cases + ) + + +@pytest.mark.parametrize("input,expected", example_params) +def test_tmp_file_structure(input, expected, example_cases): + example_path = example_cases / input + for path in example_path.rglob("*"): + if path.suffix: + assert path.is_file() + else: + assert path.is_dir() + + +copy_params = [ + # Test various use cases to copy_examples on case5 + # 1) copy one example (ambiguous) + # 2) copy list of examples from same pack (ambiguous) + # 3) copy one example (unambiguous) + # 4) copy list of examples from same pack (unambiguous) + # 5) copy list of examples from different packs (unambiguous) + # 6) copy all examples from a pack + # 7) copy all examples from list of packs + # 8) copy all examples from all packs + ( # 1) copy one example, (ambiguous) + ["ex1"], + [ + Path("packA/ex1/path1/script1.py"), + Path("packB/ex1/path2/script2.py"), + ], + ), + ( # 2) copy list of examples from same pack (ambiguous) + ["ex1", "ex2"], + [ + Path("packA/ex1/path1/script1.py"), + Path("packB/ex1/path2/script2.py"), + Path("packA/ex2/script3.py"), + ], + ), + ( # 3) copy one example (unambiguous) + ["ex2"], + [ + Path("packA/ex2/script3.py"), + ], + ), + ( # 4) copy list of examples from same pack (unambiguous) + ["ex3", "ex4"], + [ + Path("packB/ex3/script4.py"), + Path("packB/ex4/script5.py"), + ], + ), + ( # 5) copy list of examples from different packs (unambiguous) + ["ex2", "ex3"], + [ + Path("packA/ex2/script3.py"), + Path("packB/ex3/script4.py"), + ], + ), + ( # 6) copy all examples from a pack + ["packA"], + [ + Path("packA/ex1/path1/script1.py"), + Path("packA/ex2/script3.py"), + ], + ), + ( # 7) copy all examples from list of packs + ["packA", "packB"], + [ + Path("packA/ex1/path1/script1.py"), + Path("packA/ex2/script3.py"), + Path("packB/ex1/path2/script2.py"), + Path("packB/ex3/script4.py"), + Path("packB/ex4/script5.py"), + ], + ), + ( # 8) copy all examples from all packs + ["all"], + [ + Path("packA/ex1/path1/script1.py"), + Path("packA/ex2/script3.py"), + Path("packB/ex1/path2/script2.py"), + Path("packB/ex3/script4.py"), + Path("packB/ex4/script5.py"), + ], + ), +] + + +# input: list of str - cli input(s) to copy_examples +# expected_paths: list of Path - expected relative paths to copied examples +@pytest.mark.parametrize("input,expected_paths", copy_params) +def test_copy_examples(input, expected_paths, example_cases): + examples_dir = example_cases / "case5" + pm = PacksManager(root_path=examples_dir) + target_dir = example_cases / "user_target" + pm.copy_examples(input, target_dir=target_dir) + actual = sorted(target_dir.rglob("*.py")) + expected = sorted([target_dir / path for path in expected_paths]) + assert actual == expected + for path in expected_paths: + copied_path = target_dir / path + original_path = examples_dir / path + if copied_path.is_file() and original_path.is_file(): + assert copied_path.read_text() == original_path.read_text() + + +# Test default and targeted copy_example location on case5 +# input: str or None - path arg to copy_examples +# expected: Path - expected relative path to copied example +@pytest.mark.parametrize( + "input,expected_paths", + [ + ( + None, + [ + Path("cwd/packA/ex1/path1/script1.py"), + Path("cwd/packA/ex2/script3.py"), + ], + ), + # input is a target dir that doesn't exist yet + # expected target dir to be created and examples copied there + ( + Path("user_target"), + [ + Path("cwd/user_target/packA/ex1/path1/script1.py"), + Path("cwd/user_target/packA/ex2/script3.py"), + ], + ), + # input is a target dir that already exists + # expected examples copied into existing dir + ( + Path("existing_target"), + [ + Path("cwd/existing_target/packA/ex1/path1/script1.py"), + Path("cwd/existing_target/packA/ex2/script3.py"), + ], + ), + ], +) +def test_copy_examples_location(input, expected_paths, example_cases): + examples_dir = example_cases / "case5" + os.chdir(example_cases / "cwd") + pm = PacksManager(root_path=examples_dir) + pm.copy_examples(["packA"], target_dir=input) + target_directory = ( + Path.cwd() if input is None else example_cases / "cwd" / input + ) + actual = sorted(target_directory.rglob("*.py")) + expected = sorted([example_cases / path for path in expected_paths]) + assert actual == expected + + +# Test bad inputs to copy_examples on case3 +# These include: +# 1) Input not found (example or pack) +# 2) Mixed good and bad inputs +# 3) Path to directory already exists +# 4) No input provided +@pytest.mark.parametrize( + "bad_inputs,expected,path,is_warning", + [ + ( + # 1) Input not found (example or pack). + # Expected: Raise an error with the message. + ["bad_example"], + "No examples or packs found for input: 'bad_example'", + None, + False, + ), + ( + # 2) Mixed good example and bad input. + # Expected: Raise an error with the message. + ["ex1", "bad_example"], + "No examples or packs found for input: 'bad_example'", + None, + False, + ), + ( + # 3) Mixed good pack and bad input. + # Expected: Raise an error with the message. + ["packA", "bad_example"], + "No examples or packs found for input: 'bad_example'", + None, + False, + ), + ( + # 4) Path to directory already exists. + # Expected: Raise a warning with the message. + ["ex1"], + ( + "WARNING: Example 'packA/ex1' already exists at" + " the specified target directory. " + "Existing files were left unchanged; new or missing " + "files were copied. " + "To overwrite everything, rerun with --force." + ), + Path("docs/examples/"), + True, + ), + ], +) +def test_copy_examples_bad( + bad_inputs, expected, path, is_warning, example_cases, capsys +): + examples_dir = example_cases / "case3" + pm = PacksManager(root_path=examples_dir) + target_dir = None if path is None else examples_dir / path + if is_warning: + pm.copy_examples(bad_inputs, target_dir=target_dir) + captured = capsys.readouterr() + actual = captured.out + assert re.search(re.escape(expected), actual) + else: + with pytest.raises(FileNotFoundError, match=re.escape(expected)): + pm.copy_examples(bad_inputs, target_dir=target_dir) + + +@pytest.mark.parametrize( + "expected_paths,force", + [ + ( + [ # UC1: copy examples to target dir with overwrite + # expected: Existing files are overwritten and new files copied + Path("packA/ex1/script1.py"), + Path("packA/ex2/solutions/script2.py"), + ], + True, + ), + ( + [ # UC2: copy examples to target dir without overwrite + # expected: Existing files are left unchanged; new files copied + Path("packA/ex1/path1/script1.py"), + Path("packA/ex1/script1.py"), + Path("packA/ex2/solutions/script2.py"), + Path("packA/ex2/script3.py"), + ], + False, + ), + ], +) +def test_copy_examples_force(example_cases, expected_paths, force): + examples_dir = example_cases / "case3" + pm = PacksManager(root_path=examples_dir) + case5dir = example_cases / "case5" / "docs" / "examples" + pm.copy_examples(["packA"], target_dir=case5dir, force=force) + actual = sorted((case5dir / "packA").rglob("*.py")) + expected = sorted([case5dir / path for path in expected_paths]) + assert actual == expected + for path in expected_paths: + copied_path = case5dir / path + original_path = examples_dir / path + if copied_path.is_file() and original_path.is_file(): + assert copied_path.read_text() == original_path.read_text() + + +s = Styles() +install_params = [ + ( # input: packs to install + # expected: output showing packA installed but not packB + ("packA",), + f"""{s.BOLD}{s.UNDER}{s.BLUE}Installed Packs:{s.RESET} + packA + +{s.BOLD}{s.UNDER}{s.BLUE}Available Packs:{s.RESET} + packB + +{s.BOLD}{s.UNDER}{s.CYAN}Examples:{s.RESET} + {s.BOLD}packA:{s.RESET} + - ex1 + - ex2 + {s.BOLD}packB:{s.RESET} + - ex1 + - ex3 + - ex4""", + ), +] + + +@pytest.mark.parametrize("packs_to_install,expected", install_params) +def test_print_packs_and_examples( + packs_to_install, expected, example_cases, capsys, mocker +): + case5dir = example_cases / "case5" + req_dir = case5dir / "requirements" / "packs" + + installed_reqs = [] + for pack in packs_to_install: + req_file = req_dir / f"{pack}.txt" + for line in req_file.read_text().splitlines(): + line = line.strip() + if line and not line.startswith("#"): + installed_reqs.append(line) + + def mock_is_installed(name: str) -> bool: + return name in installed_reqs + + mocker.patch.object( + installer, "_is_installed", side_effect=mock_is_installed + ) + pm = PacksManager(root_path=case5dir) + pm.print_packs() + pm.print_examples() + captured = capsys.readouterr() + actual = captured.out + assert actual.strip() == expected.strip() diff --git a/tests/test_profilesmanager.py b/tests/test_profilesmanager.py new file mode 100644 index 0000000..a9656c5 --- /dev/null +++ b/tests/test_profilesmanager.py @@ -0,0 +1,47 @@ +import pytest +import yaml + +from diffpy.cmi.packsmanager import Styles +from diffpy.cmi.profilesmanager import ProfilesManager + +s = Styles() +install_params = [ + ( # input: profiles to install + # expected: print_profile output showing profileA + # installed but not profileB + ("profileA",), + f"""{s.BOLD}{s.UNDER}{s.MAGENTA}Installed Profiles:{s.RESET} + profileA + +{s.BOLD}{s.UNDER}{s.MAGENTA}Available Profiles:{s.RESET} + profileB +""", + ), +] + + +@pytest.mark.parametrize("profiles_to_install,expected", install_params) +def test_print_profiles( + profiles_to_install, expected, example_cases, capsys, mocker +): + case5dir = example_cases / "case5" + req_dir = case5dir / "requirements" / "profiles" + + installed_reqs = [] + for profile in profiles_to_install: + req_file = req_dir / f"{profile}.yml" + content = yaml.safe_load(req_file.read_text()) + for pack in content.get("packs", []): + installed_reqs.append(pack) + + def fake_check_profile(identifier): + return identifier == "profileA" + + mocker.patch.object( + ProfilesManager, "check_profile", side_effect=fake_check_profile + ) + pfm = ProfilesManager(root_path=case5dir) + pfm.print_profiles() + captured = capsys.readouterr() + actual = captured.out + assert actual.strip() == expected.strip() diff --git a/validators/validate_examples.py b/validators/validate_examples.py new file mode 100644 index 0000000..3fd2cde --- /dev/null +++ b/validators/validate_examples.py @@ -0,0 +1,32 @@ +import runpy +import shutil +from pathlib import Path + +import pytest + +PROJECT_ROOT = Path(__file__).resolve().parents[1] +EXAMPLES_ROOT = PROJECT_ROOT / "docs" / "examples" + + +@pytest.fixture(scope="session") +def tmp_examples(tmp_path_factory): + """Copy the entire examples/ tree into a temp directory once per + test session. + + Returns the path to that copy. + """ + tmpdir = tmp_path_factory.mktemp("examples") + tmp_examples = tmpdir / "examples" + shutil.copytree(EXAMPLES_ROOT, tmp_examples) + yield tmp_examples + + +def test_all_examples(tmp_examples): + """Run all example scripts to ensure they execute without error.""" + scripts = list(tmp_examples.rglob("**/solutions/diffpy-cmi/*.py")) + # sort list so that fitBulkNi.py runs first + scripts.sort(key=lambda s: 0 if s.name == "fitBulkNi.py" else 1) + for script in scripts: + script_relative_path = script.relative_to(tmp_examples) + print(f"Testing {script_relative_path}") + runpy.run_path(str(script), run_name="__main__")