diff --git a/docs/src/tutorials/fitting/plot_reflectivity.ipynb b/docs/src/tutorials/fitting/plot_reflectivity.ipynb new file mode 100644 index 00000000..029a29f6 --- /dev/null +++ b/docs/src/tutorials/fitting/plot_reflectivity.ipynb @@ -0,0 +1,659 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "72470023", + "metadata": {}, + "source": [ + "# Multi-Dataset Reflectometry Fitting\n", + "\n", + "This notebook demonstrates **simultaneous fitting** of multiple reflectivity datasets using a single Ni-on-Si model with [EasyReflectometry](https://github.com/easyscience/EasyReflectometryLib).\n", + "\n", + "The input file `reflectivity_geomgrid.ort` contains **4 datasets** (data_set: 0–3) from an ESS Estia instrument simulation. All datasets share the same structural model but each covers its own Q-range. The `MultiFitter` fits them simultaneously — just like the ERA GUI does." + ] + }, + { + "cell_type": "markdown", + "id": "ccedd3b9", + "metadata": {}, + "source": [ + "## 1. Imports" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "cbc95926", + "metadata": {}, + "outputs": [], + "source": [ + "import matplotlib.pyplot as plt\n", + "import numpy as np\n", + "from easyscience.fitting import AvailableMinimizers\n", + "\n", + "from easyreflectometry.calculators import CalculatorFactory\n", + "from easyreflectometry.data import load\n", + "from easyreflectometry.fitting import MultiFitter\n", + "from easyreflectometry.model import Model, PercentageFwhm\n", + "from easyreflectometry.sample import Layer, Material, Multilayer, Sample\n", + "\n", + "%matplotlib inline" + ] + }, + { + "cell_type": "markdown", + "id": "485ec1b8", + "metadata": {}, + "source": [ + "## 2. Load Experimental Data\n", + "\n", + "Load the `.ort` file and inspect the available datasets. Each dataset has its own Q-range and reflectivity values." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "a59d8b7b", + "metadata": {}, + "outputs": [], + "source": [ + "file_path = 'reflectivity_geomgrid.ort'\n", + "data = load(file_path)\n", + "\n", + "dataset_keys = sorted(data['data'].keys())\n", + "num_datasets = len(dataset_keys)\n", + "\n", + "print(f'Loaded {num_datasets} datasets from {file_path}:\\n')\n", + "for k in dataset_keys:\n", + " coord_k = k.replace('R_', 'Qz_')\n", + " qz = data['coords'][coord_k].values\n", + " r = data['data'][k].values\n", + " print(f' {k}: {len(r)} points, Qz range [{qz.min():.4f}, {qz.max():.4f}] 1/\\u00c5')" + ] + }, + { + "cell_type": "markdown", + "id": "ae052acf", + "metadata": {}, + "source": [ + "## 3. Define Materials\n", + "\n", + "We define three materials for our Ni-on-Si model:\n", + "\n", + "| Material | SLD (10⁻⁶ Å⁻²) | Description |\n", + "|----------|-----------------|-------------|\n", + "| Air | 0.0 | Superphase |\n", + "| Ni | 8.746 | Thin film |\n", + "| Si | 2.07 | Substrate |" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "2b2f7c9c", + "metadata": {}, + "outputs": [], + "source": [ + "air = Material(sld=0.0, isld=0.0, name='Air')\n", + "ni = Material(sld=8.746, isld=0.0, name='Ni')\n", + "si = Material(sld=2.07, isld=0.0, name='Si')" + ] + }, + { + "cell_type": "markdown", + "id": "eedaf83b", + "metadata": {}, + "source": [ + "## 4. Define Layers\n", + "\n", + "Each material is wrapped in a `Layer` with initial guesses for **thickness** and **roughness**. The air and Si layers are semi-infinite (thickness = 0)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "989958dc", + "metadata": {}, + "outputs": [], + "source": [ + "air_layer = Layer(material=air, thickness=0, roughness=0, name='Air Superphase')\n", + "ni_layer = Layer(material=ni, thickness=183.9, roughness=1.3, name='Ni_layer')\n", + "si_layer = Layer(material=si, thickness=0, roughness=6.2, name='Si Subphase')" + ] + }, + { + "cell_type": "markdown", + "id": "4ad2248a", + "metadata": {}, + "source": [ + "## 5. Build the Model\n", + "\n", + "Assemble layers into a `Sample` and wrap it in a `Model` with:\n", + "- **Scale factor** — overall intensity scaling \n", + "- **Background** — incoherent/instrumental background \n", + "- **Resolution** — Gaussian smearing (3% FWHM) \n", + "\n", + "A single model instance is shared across all datasets." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3f8e8cc7", + "metadata": {}, + "outputs": [], + "source": [ + "ni_assembly = Multilayer(ni_layer, name='Ni Assembly')\n", + "sample = Sample(Multilayer(air_layer), ni_assembly, Multilayer(si_layer), name='NiSi')\n", + "\n", + "model = Model(\n", + " sample=sample,\n", + " scale=0.4,\n", + " background=5.4e-7,\n", + " resolution_function=PercentageFwhm(3),\n", + " name='NiSi_Model',\n", + ")\n", + "model.interface = CalculatorFactory()" + ] + }, + { + "cell_type": "markdown", + "id": "21f2a006", + "metadata": {}, + "source": [ + "## 6. Set Free Parameters\n", + "\n", + "Select which parameters to refine and set physically reasonable bounds." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "91f9da56", + "metadata": {}, + "outputs": [], + "source": [ + "# Ni layer thickness\n", + "ni_layer.thickness.fixed = False\n", + "ni_layer.thickness.min = 50.0\n", + "ni_layer.thickness.max = 500.0\n", + "\n", + "# Ni layer roughness\n", + "ni_layer.roughness.fixed = False\n", + "ni_layer.roughness.min = 0.0\n", + "ni_layer.roughness.max = 20.0\n", + "\n", + "# Si substrate roughness\n", + "si_layer.roughness.fixed = False\n", + "si_layer.roughness.min = 0.0\n", + "si_layer.roughness.max = 30.0\n", + "\n", + "# Model scale\n", + "model.scale.fixed = False\n", + "model.scale.min = 0.1\n", + "model.scale.max = 2.0\n", + "\n", + "# Model background\n", + "model.background.fixed = False\n", + "model.background.min = 1e-10\n", + "model.background.max = 1e-4" + ] + }, + { + "cell_type": "markdown", + "id": "989ec719", + "metadata": {}, + "source": [ + "## 7. Run the Multi-Dataset Fit\n", + "\n", + "The same model object is passed once per dataset to `MultiFitter`, matching the ERA GUI approach where each experiment keeps its own Q-range but shares the model's structural parameters.\n", + "\n", + "We use the **Levenberg–Marquardt** minimizer from LMFit and weight each point by $1/\\sigma$." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7fe10764", + "metadata": {}, + "outputs": [], + "source": [ + "fitter = MultiFitter(*([model] * num_datasets))\n", + "fitter.easy_science_multi_fitter.switch_minimizer(AvailableMinimizers.LMFit_leastsq)\n", + "\n", + "# Prepare per-dataset arrays\n", + "refl_nums = sorted(k[3:] for k in data['coords'].keys() if k.startswith('Qz'))\n", + "x_data = []\n", + "y_data = []\n", + "weights = []\n", + "\n", + "for rid in refl_nums:\n", + " x_vals = data['coords'][f'Qz_{rid}'].values\n", + " y_vals = data['data'][f'R_{rid}'].values\n", + " variances = data['data'][f'R_{rid}'].variances\n", + " # Mask zero-variance points\n", + " valid = variances > 0\n", + " x_data.append(x_vals[valid])\n", + " y_data.append(y_vals[valid])\n", + " weights.append(1.0 / np.sqrt(variances[valid]))\n", + "\n", + "print(f'Fitting single model to {num_datasets} datasets simultaneously...')\n", + "fit_results = fitter.easy_science_multi_fitter.fit(x_data, y_data, weights=weights)" + ] + }, + { + "cell_type": "markdown", + "id": "29cbb204", + "metadata": {}, + "source": [ + "## 8. Fit Results\n", + "\n", + "Print the goodness-of-fit metric and the refined parameter values." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "2bde55d3", + "metadata": {}, + "outputs": [], + "source": [ + "# Compute reduced chi-squared across all datasets\n", + "total_chi2 = sum(r.chi2 for r in fit_results)\n", + "total_points = sum(np.size(r.x) for r in fit_results)\n", + "n_params = fit_results[0].n_pars\n", + "reduced_chi2 = total_chi2 / (total_points - n_params)\n", + "\n", + "print(f'Reduced \\u03c7\\u00b2 = {reduced_chi2:.4f}')\n", + "print(f'Fit converged: {fit_results[0].success}\\n')\n", + "\n", + "print('=== Fitted parameters ===')\n", + "print(f' Ni SLD = {ni_layer.material.sld.value:.4f} \\u00d7 10\\u207b\\u2076 \\u00c5\\u207b\\u00b2 (fixed)')\n", + "print(f' Ni thickness = {ni_layer.thickness.value:.2f} \\u00c5')\n", + "print(f' Ni roughness = {ni_layer.roughness.value:.2f} \\u00c5')\n", + "print(f' Si roughness = {si_layer.roughness.value:.2f} \\u00c5')\n", + "print(f' Scale = {model.scale.value:.4f}')\n", + "print(f' Background = {model.background.value:.2e}')" + ] + }, + { + "cell_type": "markdown", + "id": "ac120ae7", + "metadata": {}, + "source": [ + "## 9. Visualisation\n", + "\n", + "### Reflectivity curves\n", + "Experimental data (points with error bars) vs. fitted model (solid lines) for all datasets on a log scale.\n", + "\n", + "### SLD profile\n", + "The scattering length density as a function of depth — identical for all datasets since they share one model." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "a944f418", + "metadata": {}, + "outputs": [], + "source": [ + "color_cycle = plt.rcParams['axes.prop_cycle'].by_key()['color']\n", + "\n", + "# SLD profile (same for all datasets)\n", + "sld_profile = model.interface().sld_profile(model.unique_name)\n", + "z_sld, sld_vals = sld_profile[0], sld_profile[1]\n", + "\n", + "fig, (ax1, ax2) = plt.subplots(1, 2, figsize=(14, 6))\n", + "\n", + "# --- Reflectivity ---\n", + "for i, rid in enumerate(refl_nums):\n", + " qz = data['coords'][f'Qz_{rid}'].values\n", + " r = data['data'][f'R_{rid}'].values\n", + " sr = np.sqrt(data['data'][f'R_{rid}'].variances)\n", + " color = color_cycle[i % len(color_cycle)]\n", + "\n", + " ax1.errorbar(\n", + " qz, r, yerr=sr,\n", + " fmt='.', markersize=3, capsize=0, color=color,\n", + " alpha=0.5, label=f'Data {rid}',\n", + " )\n", + " r_model = model.interface.fit_func(qz, model.unique_name)\n", + " ax1.plot(qz, r_model, '-', color=color, linewidth=1.5, label=f'Fit {rid}')\n", + "\n", + "ax1.set_yscale('log')\n", + "ax1.set_xlabel(r'$Q_z$ ($\\AA^{-1}$)')\n", + "ax1.set_ylabel('Reflectivity')\n", + "ax1.set_title(f'Multi-dataset fit (red. $\\\\chi^2$ = {reduced_chi2:.2f})')\n", + "ax1.legend(fontsize=8, loc='upper right')\n", + "ax1.grid(True, which='both', linestyle=':', alpha=0.4)\n", + "\n", + "# --- SLD profile ---\n", + "ax2.plot(z_sld, sld_vals, '-', color='black', linewidth=1.5)\n", + "ax2.set_xlabel(r'z ($\\AA$)')\n", + "ax2.set_ylabel(r'SLD ($10^{-6}\\,\\AA^{-2}$)')\n", + "ax2.set_title('SLD profile')\n", + "ax2.grid(True, linestyle=':', alpha=0.4)\n", + "\n", + "fig.tight_layout()\n", + "plt.show()" + ] + }, + { + "cell_type": "markdown", + "id": "ded48dbb", + "metadata": {}, + "source": [ + "---\n", + "\n", + "# Part 2: Interlayer Model — Si | NiSi | Ni | NiO | Air\n", + "\n", + "The simple **Si | Ni | air** model above assumes atomically sharp interfaces. In reality, interdiffusion and oxidation can form thin interlayers at:\n", + "\n", + "- The **Ni–air** interface → a **NiO** oxide layer \n", + "- The **Si–Ni** interface → a **NiSi** silicide intermixing layer\n", + "\n", + "We now extend the model with these two additional layers and check whether the fit improves (lower reduced χ²)." + ] + }, + { + "cell_type": "markdown", + "id": "982208f6", + "metadata": {}, + "source": [ + "## 10. Define Interlayer Materials\n", + "\n", + "| Material | SLD (10⁻⁶ Å⁻²) | Description |\n", + "|----------|-----------------|-------------|\n", + "| NiO | 6.7 | Nickel oxide at the Ni–air interface |\n", + "| NiSi | 5.9 | Nickel silicide at the Si–Ni interface |" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d301ef0e", + "metadata": {}, + "outputs": [], + "source": [ + "nio = Material(sld=6.7, isld=0.0, name='NiO')\n", + "nisi = Material(sld=5.9, isld=0.0, name='NiSi')" + ] + }, + { + "cell_type": "markdown", + "id": "b4cab8e9", + "metadata": {}, + "source": [ + "## 11. Define Interlayer Layers & Rebuild the Sample\n", + "\n", + "We create NiO and NiSi layers with initial thickness and roughness guesses, along with fresh copies of the Ni, Si, and air layers. The full layer stack from substrate to superphase is:\n", + "\n", + "**Si → NiSi → Ni → NiO → Air**" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8c59660e", + "metadata": {}, + "outputs": [], + "source": [ + "# Interlayer layers\n", + "nio_layer = Layer(material=nio, thickness=15, roughness=2, name='NiO_layer')\n", + "nisi_layer = Layer(material=nisi, thickness=35, roughness=2, name='NiSi_layer')\n", + "\n", + "# Fresh copies of core layers (so Part 1 results are preserved)\n", + "ni_layer2 = Layer(material=Material(sld=8.746, isld=0.0, name='Ni2'), thickness=135., roughness=2., name='Ni_layer2')\n", + "si_layer2 = Layer(material=Material(sld=2.07, isld=0.0, name='Si2'), thickness=0, roughness=4.0, name='Si2 Subphase')\n", + "air_layer2 = Layer(material=Material(sld=0.0, isld=0.0, name='Air2'), thickness=0, roughness=0, name='Air2 Superphase')\n", + "\n", + "# Sample: air | NiO | Ni | NiSi | Si (top to bottom)\n", + "sample2 = Sample(\n", + " Multilayer(air_layer2),\n", + " Multilayer(nio_layer, name='NiO Assembly'),\n", + " Multilayer(ni_layer2, name='Ni Assembly 2'),\n", + " Multilayer(nisi_layer, name='NiSi Assembly'),\n", + " Multilayer(si_layer2),\n", + " name='NiSi_interlayers',\n", + ")\n", + "\n", + "model2 = Model(\n", + " sample=sample2,\n", + " scale=0.4,\n", + " background=5.4e-7,\n", + " resolution_function=PercentageFwhm(3),\n", + " name='NiSi_Interlayer_Model',\n", + ")\n", + "model2.interface = CalculatorFactory()" + ] + }, + { + "cell_type": "markdown", + "id": "9b7baae1", + "metadata": {}, + "source": [ + "## 12. Set Free Parameters for Interlayer Model\n", + "\n", + "We vary more parameters than in Part 1. In addition to Ni thickness/roughness, Si roughness, scale, and background, we now also refine:\n", + "\n", + "- **NiO**: SLD, thickness, roughness \n", + "- **NiSi**: SLD, thickness, roughness\n", + "\n", + "This adds 6 extra degrees of freedom (11 total vs. 5 before)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "a9759b22", + "metadata": {}, + "outputs": [], + "source": [ + "# NiO: sld, thickness, roughness\n", + "nio_layer.material.sld.fixed = False\n", + "nio_layer.material.sld.value = 6.7\n", + "nio_layer.material.sld.min = 0.0\n", + "nio_layer.material.sld.max = 15.0\n", + "\n", + "nio_layer.thickness.fixed = False\n", + "nio_layer.thickness.value = 15.0\n", + "nio_layer.thickness.min = 0.0\n", + "nio_layer.thickness.max = 100.0\n", + "\n", + "nio_layer.roughness.fixed = False\n", + "nio_layer.roughness.value = 2.0\n", + "nio_layer.roughness.min = 0.0\n", + "nio_layer.roughness.max = 20.0\n", + "\n", + "# NiSi: sld, thickness, roughness\n", + "nisi_layer.material.sld.fixed = False\n", + "nisi_layer.material.sld.value = 5.9\n", + "nisi_layer.material.sld.min = 0.0\n", + "nisi_layer.material.sld.max = 15.0\n", + "\n", + "nisi_layer.thickness.fixed = False\n", + "nisi_layer.thickness.value = 35.0\n", + "nisi_layer.thickness.min = 0.0\n", + "nisi_layer.thickness.max = 100.0\n", + "\n", + "nisi_layer.roughness.fixed = False\n", + "nisi_layer.roughness.value = 2.0\n", + "nisi_layer.roughness.min = 0.0\n", + "nisi_layer.roughness.max = 20.0\n", + "\n", + "# Ni layer\n", + "ni_layer2.thickness.fixed = False\n", + "ni_layer2.thickness.value = 135.\n", + "ni_layer2.thickness.min = 50.0\n", + "ni_layer2.thickness.max = 500.0\n", + "\n", + "ni_layer2.roughness.fixed = False\n", + "ni_layer2.roughness.value = 2.0\n", + "ni_layer2.roughness.min = 0.0\n", + "ni_layer2.roughness.max = 20.0\n", + "\n", + "# Si roughness\n", + "si_layer2.roughness.fixed = False\n", + "si_layer2.roughness.value = 4.0\n", + "si_layer2.roughness.min = 0.0\n", + "si_layer2.roughness.max = 30.0\n", + "\n", + "model2.background.max = 1e-4\n", + "\n", + "# Scale & backgroundmodel2.background.min = 1e-10\n", + "\n", + "model2.scale.fixed = False\n", + "model2.background.fixed = False\n", + "\n", + "model2.scale.min = 0.1\n", + "model2.scale.max = 2.0" + ] + }, + { + "cell_type": "markdown", + "id": "8d28411e", + "metadata": {}, + "source": [ + "## 13. Fit the Interlayer Model\n", + "\n", + "Same procedure as Part 1 — we pass the model once per dataset to `MultiFitter` and use Levenberg–Marquardt." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "cf3177af", + "metadata": {}, + "outputs": [], + "source": [ + "fitter2 = MultiFitter(*([model2] * num_datasets))\n", + "fitter2.easy_science_multi_fitter.switch_minimizer(AvailableMinimizers.LMFit_leastsq)\n", + "\n", + "print(f'Fitting Si|NiSi|Ni|NiO|air model to {num_datasets} datasets simultaneously...')\n", + "fit_results2 = fitter2.easy_science_multi_fitter.fit(x_data, y_data, weights=weights)" + ] + }, + { + "cell_type": "markdown", + "id": "5ee4e804", + "metadata": {}, + "source": [ + "## 14. Interlayer Fit Results & χ² Comparison\n", + "\n", + "Print the refined parameters and compare the reduced χ² of the two models to see whether the interlayers improve the fit." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "b4b70d70", + "metadata": {}, + "outputs": [], + "source": [ + "# Reduced chi-squared for the interlayer model\n", + "total_chi2_2 = sum(r.chi2 for r in fit_results2)\n", + "total_points_2 = sum(np.size(r.x) for r in fit_results2)\n", + "n_params_2 = fit_results2[0].n_pars\n", + "reduced_chi2_2 = total_chi2_2 / (total_points_2 - n_params_2)\n", + "\n", + "print(f'Reduced χ² = {reduced_chi2_2:.4f}')\n", + "print(f'Fit converged: {fit_results2[0].success}\\n')\n", + "\n", + "print('=== Fitted parameters (interlayer model) ===')\n", + "print(f' NiO SLD = {nio_layer.material.sld.value:.4f} × 10⁻⁶ Å⁻²')\n", + "print(f' NiO thickness = {nio_layer.thickness.value:.2f} Å')\n", + "print(f' NiO roughness = {nio_layer.roughness.value:.2f} Å')\n", + "print(f' NiSi SLD = {nisi_layer.material.sld.value:.4f} × 10⁻⁶ Å⁻²')\n", + "print(f' NiSi thickness = {nisi_layer.thickness.value:.2f} Å')\n", + "print(f' NiSi roughness = {nisi_layer.roughness.value:.2f} Å')\n", + "print(f' Ni thickness = {ni_layer2.thickness.value:.2f} Å')\n", + "print(f' Ni roughness = {ni_layer2.roughness.value:.2f} Å')\n", + "print(f' Si roughness = {si_layer2.roughness.value:.2f} Å')\n", + "print(f' Scale = {model2.scale.value:.4f}')\n", + "print(f' Background = {model2.background.value:.2e}')\n", + "\n", + "print('\\n=== χ² comparison ===')\n", + "print(f' Si|Ni|air : red. χ² = {reduced_chi2:.4f}')\n", + "print(f' Si|NiSi|Ni|NiO|air : red. χ² = {reduced_chi2_2:.4f}')\n", + "improvement = (reduced_chi2 - reduced_chi2_2) / reduced_chi2 * 100\n", + "print(f' Improvement : {improvement:.1f}%')" + ] + }, + { + "cell_type": "markdown", + "id": "ccdb8df5", + "metadata": {}, + "source": [ + "## 15. Visualisation — Interlayer Model" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "b824b462", + "metadata": {}, + "outputs": [], + "source": [ + "sld_profile2 = model2.interface().sld_profile(model2.unique_name)\n", + "z_sld2, sld_vals2 = sld_profile2[0], sld_profile2[1]\n", + "\n", + "fig2, (ax3, ax4) = plt.subplots(1, 2, figsize=(14, 6))\n", + "\n", + "# --- Reflectivity ---\n", + "for i, rid in enumerate(refl_nums):\n", + " qz = data['coords'][f'Qz_{rid}'].values\n", + " r = data['data'][f'R_{rid}'].values\n", + " sr = np.sqrt(data['data'][f'R_{rid}'].variances)\n", + " color = color_cycle[i % len(color_cycle)]\n", + "\n", + " ax3.errorbar(\n", + " qz, r, yerr=sr,\n", + " fmt='.', markersize=3, capsize=0, color=color,\n", + " alpha=0.5, label=f'Data {rid}',\n", + " )\n", + " r_model2 = model2.interface.fit_func(qz, model2.unique_name)\n", + " ax3.plot(qz, r_model2, '-', color=color, linewidth=1.5, label=f'Fit {rid}')\n", + "\n", + "ax3.set_yscale('log')\n", + "ax3.set_xlabel(r'$Q_z$ ($\\AA^{-1}$)')\n", + "ax3.set_ylabel('Reflectivity')\n", + "ax3.set_title(f'Si|NiSi|Ni|NiO|air fit (red. $\\\\chi^2$ = {reduced_chi2_2:.2f})')\n", + "ax3.legend(fontsize=8, loc='upper right')\n", + "ax3.grid(True, which='both', linestyle=':', alpha=0.4)\n", + "\n", + "# --- SLD profile comparison ---\n", + "ax4.plot(z_sld2, sld_vals2, '-', color='black', linewidth=1.5, label='Interlayer model')\n", + "ax4.plot(z_sld, sld_vals, '--', color='gray', linewidth=1.0, label='Simple model')\n", + "ax4.set_xlabel(r'z ($\\AA$)')\n", + "ax4.set_ylabel(r'SLD ($10^{-6}\\,\\AA^{-2}$)')\n", + "ax4.set_title('SLD profile comparison')\n", + "ax4.legend()\n", + "ax4.grid(True, linestyle=':', alpha=0.4)\n", + "\n", + "fig2.tight_layout()\n", + "plt.show()" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "era", + "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": "3.12.12" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/docs/src/tutorials/fitting/reflectivity_geomgrid.ort b/docs/src/tutorials/fitting/reflectivity_geomgrid.ort new file mode 100644 index 00000000..8a4e8a0c --- /dev/null +++ b/docs/src/tutorials/fitting/reflectivity_geomgrid.ort @@ -0,0 +1,776 @@ +# # ORSO reflectivity data file | 1.1 standard | YAML encoding | https://www.reflectometry.org/ +# data_source: +# owner: +# name: Johannes Kasimir +# affiliation: European Spallation Source ERIC +# contact: johannes.kasimir@ess.eu +# experiment: +# title: /users/johannes.kasimir/scratch/estia/HERCULES26/output/252843/mccode simulation +# generated by instrument ESS_reflectometer_Estia +# instrument: ESS_reflectometer_Estia +# start_date: 2026-03-02T08:29:57 +# probe: neutron +# sample: +# name: null +# measurement: +# instrument_settings: +# incident_angle: {min: 0.00437120111465512, max: 0.030534538119638164, unit: rad} +# wavelength: {min: 3.500004320013184, max: 9.506686950551899, unit: angstrom} +# polarization: null +# data_files: +# - file: mccode.h5 +# additional_files: +# - file: mccode.h5 +# comment: supermirror +# reduction: +# software: {name: ess.reflectometry, version: 26.2.1.dev1+gb13ffe60b.d20260227, platform: Linux} +# timestamp: 2026-03-02T09:38:24.279006+00:00 +# creator: +# name: Johannes Kasimir +# affiliation: European Spallation Source ERIC +# contact: johannes.kasimir@ess.eu +# corrections: +# - chopper ToF correction +# - footprint correction +# - supermirror calibration +# data_set: 0 +# columns: +# - {name: Qz, unit: 1/angstrom, physical_quantity: wavevector transfer} +# - {name: R, physical_quantity: reflectivity} +# - {name: sR, physical_quantity: standard deviation of reflectivity} +# - {name: sQz, unit: 1/angstrom, physical_quantity: standard deviation of wavevector +# transfer resolution} +# # Qz (1/angstrom) R sR sQz (1/angstrom) +1.0049140192838226e-02 5.7145511641950686e-01 5.6848294059808034e-02 4.9146875573316778e-04 +1.0147903530225117e-02 4.6051379050376789e-01 4.6067228275925479e-02 5.0920785448867851e-04 +1.0247637517500916e-02 5.7078001754167651e-01 5.1584798145594385e-02 4.8252702179628034e-04 +1.0348351694250163e-02 5.5608277000989381e-01 4.7915467717191365e-02 5.0240613844833727e-04 +1.0450055693812814e-02 6.2577904547547047e-01 5.5100999193656380e-02 5.1168293803653740e-04 +1.0552759244205651e-02 5.4916864610545302e-01 5.0827244604556246e-02 5.1076880856298511e-04 +1.0656472169052782e-02 4.4562063320004719e-01 4.1911532435570290e-02 5.1023927796765031e-04 +1.0761204388525274e-02 5.5017117544892269e-01 4.8267464752656607e-02 5.1727137937388401e-04 +1.0866965920290014e-02 5.2741941244854773e-01 4.6571425895381650e-02 5.1774891403405835e-04 +1.0973766880467913e-02 5.3448851479301807e-01 4.7594834651687082e-02 5.2053901303938141e-04 +1.1081617484601503e-02 6.8071304018890222e-01 5.5958496951673951e-02 5.2379231253638016e-04 +1.1190528048632060e-02 4.7621259572647023e-01 4.1768641583860330e-02 5.5094574897558300e-04 +1.1300508989886335e-02 5.4822937760349932e-01 4.5885715266663699e-02 5.3233548494598538e-04 +1.1411570828072964e-02 6.1124053761217756e-01 5.1267651200351580e-02 5.3436010167351531e-04 +1.1523724186288680e-02 5.5501557146048730e-01 4.6989022816716665e-02 5.2588166702518873e-04 +1.1636979792034433e-02 5.4870316085469062e-01 4.5279160701314818e-02 5.5657195982855795e-04 +1.1751348478241460e-02 5.0870611236908547e-01 4.2410072999329716e-02 5.4513756110195072e-04 +1.1866841184307458e-02 5.6740223712784243e-01 4.4194729930836771e-02 5.5214376818027552e-04 +1.1983468957142956e-02 6.0835619106184979e-01 4.7407517315349125e-02 5.3336590456873833e-04 +1.2101242952227939e-02 4.8687716664354930e-01 3.8273092341551955e-02 5.7475956448434251e-04 +1.2220174434678883e-02 6.1618246736727944e-01 4.6901106834433576e-02 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generated by instrument ESS_reflectometer_Estia +# start_date: 2026-03-02T08:29:58 +# measurement: +# instrument_settings: +# incident_angle: +# min: 0.021885456531382762 +# max: 0.04797448453457614 +# wavelength: +# min: 3.500000481737177 +# max: 9.507084275958404 +# reduction: +# timestamp: 2026-03-02T09:38:25.558873+00:00 +# # Qz (1/angstrom) R sR sQz (1/angstrom) +2.8896870133059700e-02 3.7847334760323431e-01 2.1951989093527488e-01 4.4320024457745636e-04 +2.9180869687211654e-02 1.6110315711996417e-02 3.1008250687101454e-03 4.4517256041479928e-04 +2.9467660399935008e-02 4.3632807908119242e-02 4.9760396059193284e-03 4.4795691556539607e-04 +2.9757269702843842e-02 2.7660886368752531e-02 2.4998410246764779e-03 4.5115034993214271e-04 +3.0049725297151227e-02 4.1428159945370517e-02 3.0364977115794854e-03 4.5584557232944574e-04 +3.0345055156318780e-02 3.4750040733809016e-02 2.2041943222149566e-03 4.5970444018302909e-04 +3.0643287528732403e-02 4.5284943370690028e-02 2.6460469468730474e-03 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7.4510639947331465e-03 +# data_set: 3 +# data_source: +# experiment: +# title: /users/johannes.kasimir/scratch/estia/HERCULES26/output/252846/mccode simulation +# generated by instrument ESS_reflectometer_Estia +# start_date: 2026-03-02T08:29:53 +# measurement: +# instrument_settings: +# incident_angle: +# min: 0.12660932665233574 +# max: 0.15267606607597276 +# wavelength: +# min: 3.5000021312190217 +# max: 9.509288649224333 +# reduction: +# timestamp: 2026-03-02T09:38:29.019628+00:00 +# # Qz (1/angstrom) R sR sQz (1/angstrom) +1.6639485098165735e-01 0.0000000000000000e+00 0.0000000000000000e+00 1.5902695251428461e-03 +1.6803018599456271e-01 1.1400619007139352e-06 5.8602718470248170e-08 1.6051913946687815e-03 +1.6968159314304587e-01 1.8018742972246512e-06 4.5050436056767622e-08 1.6268490421802624e-03 +1.7134923038467526e-01 1.6654393500594632e-06 2.7357263159056557e-08 1.6492463795959541e-03 +1.7303325722943222e-01 2.0100912878375422e-06 2.6463280613821331e-08 1.6714684231662468e-03 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