{ "cells": [ { "cell_type": "markdown", "id": "74117cd4-b810-4be2-852a-6126ea550552", "metadata": {}, "source": [ "# Simple sample " ] }, { "cell_type": "code", "execution_count": 1, "id": "356a31e0-59f8-4cb1-91bb-2a5b50ec3723", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\n", "thickness change\n", "Var.value = 3000.0, .min = 0.0, .max = inf, .fit: False, .id: \n", "Var.value = 1000.0, .min = 0.0, .max = inf, .fit: False, .id: \n", "\n", "density change of the sample material\n", "Material\n", " .id: \n", " .composition: Fe 1.0\n", " .density (g/cm^3) Var.value = 7.3, .min = 7.0, .max = 7.874, .fit: True, .id: sample density\n", " .isotope: 57-Fe\n", " .abundance Var.value = 0.02119, .min = 0.0, .max = 1.0, .fit: False, .id: \n", " .lamb_moessbauer Var.value = 0.796, .min = 0.0, .max = 1.0, .fit: False, .id: \n", " derived parameters:\n", " .total_number_density (1/m^3) = 7.868823760260314e+28\n", " .average_mole_mass (g/mole) = 55.868105434026994\n", " .isotope_number_density (1/m^3) = 1.6674037547991608e+27\n", " number of hyperfine sites 1\n", "\n", "\n", "layer\n", "Layer\n", " .id: \n", " .material.id: \n", " .material.composition: Fe 1.0,\n", " .material.density (g/cm^3) Var.value = 7.3, .min = 7.0, .max = 7.874, .fit: True, .id: sample density\n", " .thickness (nm) Var.value = 1000.0, .min = 0.0, .max = inf, .fit: False, .id: \n", " .roughness (nm, sigma) Var.value = 0.0, .min = 0.0, .max = inf, .fit: False, .id: \n", " .thickness_fwhm (nm) Var.value = 0.0, .min = 0.0, .max = inf, .fit: False, .id: \n", "\n", "\n", "change hyperfine sites\n", "[Hyperfine .id: \n", " .weight = 1.0\n", " .isomer_shift = 0.0 \t dist points: 1\n", " .magnetic_field = 33.0 \t dist points: 1\n", " .magnetic_theta = 0.0 \t dist points: 1\n", " .magnetic_phi = 0.0 \t dist points: 1\n", " .quadrupole = 0.0 \t dist points: 1\n", " .quadrupole_alpha = 0.0 \t dist points: 1\n", " .quadrupole_beta = 0.0 \t dist points: 1\n", " .quadrupole_gamma = 0.0 \t dist points: 1\n", " .quadrupole_asymmetry = 0.0 \t dist points: 1\n", " .isotropic = True \t 3D distribution in mag and efg. Random mag or efg distributions are ignored.\n", " random magnetic distribution: none\t dist points: 1\n", " random quadrupole distribution: none\t dist points: 1\n", " total number of distribution points: 1\n", "]\n", "new hyperfine sites\n", "[Hyperfine .id: \n", " .weight = 1.0\n", " .isomer_shift = 0.0 \t dist points: 1\n", " .magnetic_field = 33.0 \t dist points: 1\n", " .magnetic_theta = 0.0 \t dist points: 1\n", " .magnetic_phi = 0.0 \t dist points: 1\n", " .quadrupole = 0.0 \t dist points: 1\n", " .quadrupole_alpha = 0.0 \t dist points: 1\n", " .quadrupole_beta = 0.0 \t dist points: 1\n", " .quadrupole_gamma = 0.0 \t dist points: 1\n", " .quadrupole_asymmetry = 0.0 \t dist points: 1\n", " .isotropic = True \t 3D distribution in mag and efg. Random mag or efg distributions are ignored.\n", " random magnetic distribution: none\t dist points: 1\n", " random quadrupole distribution: none\t dist points: 1\n", " total number of distribution points: 1\n", ", Hyperfine .id: \n", " .weight = 1.0\n", " .isomer_shift = 0.0 \t dist points: 1\n", " .magnetic_field = 20.0 \t dist points: 1\n", " .magnetic_theta = 0.0 \t dist points: 1\n", " .magnetic_phi = 0.0 \t dist points: 1\n", " .quadrupole = 0.0 \t dist points: 1\n", " .quadrupole_alpha = 0.0 \t dist points: 1\n", " .quadrupole_beta = 0.0 \t dist points: 1\n", " .quadrupole_gamma = 0.0 \t dist points: 1\n", " .quadrupole_asymmetry = 0.0 \t dist points: 1\n", " .isotropic = True \t 3D distribution in mag and efg. Random mag or efg distributions are ignored.\n", " random magnetic distribution: none\t dist points: 1\n", " random quadrupole distribution: none\t dist points: 1\n", " total number of distribution points: 1\n", "]\n" ] } ], "source": [ "import nexus as nx\n", "\n", "site = nx.Hyperfine(magnetic_field = 33,\n", " isotropic = True)\n", "\n", "sample = nx.SimpleSample(thickness=3000,\n", " composition = [[\"Fe\", 1]],\n", " density = nx.Var(7.874, min=7, max=7.874, fit=True, id = \"sample density\"),\n", " isotope = nx.lib.moessbauer.Fe57,\n", " abundance = 0.02119,\n", " lamb_moessbauer = 0.796,\n", " hyperfine_sites = [site])\n", "\n", "print(\"\\nthickness change\")\n", "\n", "print(sample.thickness)\n", "\n", "sample.thickness = 1000\n", "\n", "print(sample.thickness)\n", "\n", "\n", "print(\"\\ndensity change of the sample material\")\n", "\n", "sample.density = 7.3\n", "\n", "print(sample.material)\n", "\n", "print(\"\\nlayer\")\n", "\n", "print(sample.layer)\n", "\n", "\n", "print(\"\\nchange hyperfine sites\")\n", "\n", "print(list(sample.hyperfine_sites))\n", "\n", "site2 = nx.Hyperfine(magnetic_field = 20,\n", " isotropic = True)\n", "\n", "sample.hyperfine_sites = [site,site2]\n", "\n", "print(\"new hyperfine sites\")\n", "\n", "print(list(sample.hyperfine_sites))" ] } ], "metadata": { "kernelspec": { "display_name": "Python 3 (ipykernel)", "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": "3.12.0" } }, "nbformat": 4, "nbformat_minor": 5 }