{
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"id": "0",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:19.064609Z",
"iopub.status.busy": "2026-06-30T22:38:19.064395Z",
"iopub.status.idle": "2026-06-30T22:38:19.071565Z",
"shell.execute_reply": "2026-06-30T22:38:19.071121Z"
},
"tags": [
"hide-in-docs"
]
},
"outputs": [],
"source": [
"# Check whether easydiffraction is installed; install it if needed.\n",
"# Required for remote environments such as Google Colab.\n",
"import importlib.util\n",
"\n",
"if importlib.util.find_spec('easydiffraction') is None:\n",
" %pip install easydiffraction==0.19.1"
]
},
{
"cell_type": "markdown",
"id": "1",
"metadata": {},
"source": [
"# Calculation Without Data: NaCl, X-ray\n",
"\n",
"This is the most minimal \"calculation without data\" example. It\n",
"defines an X-ray powder experiment for NaCl, **accepts the default\n",
"calculation range**, and plots the calculated pattern — no data file\n",
"and no manual range setup.\n",
"\n",
"The default `data_range` is derived from the instrument (here the\n",
"X-ray wavelength), so a structure-only experiment is calculable\n",
"immediately."
]
},
{
"cell_type": "markdown",
"id": "2",
"metadata": {},
"source": [
"## 🛠️ Import Library"
]
},
{
"cell_type": "code",
"execution_count": 2,
"id": "3",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:19.074781Z",
"iopub.status.busy": "2026-06-30T22:38:19.074601Z",
"iopub.status.idle": "2026-06-30T22:38:22.162973Z",
"shell.execute_reply": "2026-06-30T22:38:22.162210Z"
}
},
"outputs": [],
"source": [
"import numpy as np\n",
"\n",
"import easydiffraction as edi"
]
},
{
"cell_type": "markdown",
"id": "4",
"metadata": {},
"source": [
"## 📦 Define Project"
]
},
{
"cell_type": "code",
"execution_count": 3,
"id": "5",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:22.164652Z",
"iopub.status.busy": "2026-06-30T22:38:22.164382Z",
"iopub.status.idle": "2026-06-30T22:38:22.403827Z",
"shell.execute_reply": "2026-06-30T22:38:22.403025Z"
}
},
"outputs": [],
"source": [
"project = edi.Project(name='nacl_simulation')"
]
},
{
"cell_type": "markdown",
"id": "6",
"metadata": {},
"source": [
"## 🧩 Define Structure"
]
},
{
"cell_type": "code",
"execution_count": 4,
"id": "7",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:22.405335Z",
"iopub.status.busy": "2026-06-30T22:38:22.405177Z",
"iopub.status.idle": "2026-06-30T22:38:22.408416Z",
"shell.execute_reply": "2026-06-30T22:38:22.407626Z"
}
},
"outputs": [],
"source": [
"project.structures.create(name='nacl')"
]
},
{
"cell_type": "code",
"execution_count": 5,
"id": "8",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:22.409767Z",
"iopub.status.busy": "2026-06-30T22:38:22.409629Z",
"iopub.status.idle": "2026-06-30T22:38:22.412119Z",
"shell.execute_reply": "2026-06-30T22:38:22.411384Z"
}
},
"outputs": [],
"source": [
"structure = project.structures['nacl']"
]
},
{
"cell_type": "code",
"execution_count": 6,
"id": "9",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:22.413749Z",
"iopub.status.busy": "2026-06-30T22:38:22.413615Z",
"iopub.status.idle": "2026-06-30T22:38:22.416515Z",
"shell.execute_reply": "2026-06-30T22:38:22.415800Z"
}
},
"outputs": [],
"source": [
"structure.space_group.name_h_m = 'F m -3 m'\n",
"structure.space_group.coord_system_code = '1'"
]
},
{
"cell_type": "code",
"execution_count": 7,
"id": "10",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:22.417921Z",
"iopub.status.busy": "2026-06-30T22:38:22.417780Z",
"iopub.status.idle": "2026-06-30T22:38:22.420602Z",
"shell.execute_reply": "2026-06-30T22:38:22.419790Z"
}
},
"outputs": [],
"source": [
"structure.cell.length_a = 5.62"
]
},
{
"cell_type": "code",
"execution_count": 8,
"id": "11",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:22.422024Z",
"iopub.status.busy": "2026-06-30T22:38:22.421866Z",
"iopub.status.idle": "2026-06-30T22:38:22.426427Z",
"shell.execute_reply": "2026-06-30T22:38:22.425683Z"
}
},
"outputs": [],
"source": [
"structure.atom_sites.create(\n",
" id='Na',\n",
" type_symbol='Na',\n",
" fract_x=0,\n",
" fract_y=0,\n",
" fract_z=0,\n",
" adp_iso=0.5,\n",
")\n",
"structure.atom_sites.create(\n",
" id='Cl',\n",
" type_symbol='Cl',\n",
" fract_x=0.5,\n",
" fract_y=0.5,\n",
" fract_z=0.5,\n",
" adp_iso=0.5,\n",
")"
]
},
{
"cell_type": "markdown",
"id": "12",
"metadata": {},
"source": [
"## 🔬 Define Experiment\n",
"\n",
"### Create Experiment Without Data"
]
},
{
"cell_type": "code",
"execution_count": 9,
"id": "13",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:22.427838Z",
"iopub.status.busy": "2026-06-30T22:38:22.427679Z",
"iopub.status.idle": "2026-06-30T22:38:22.489320Z",
"shell.execute_reply": "2026-06-30T22:38:22.488115Z"
}
},
"outputs": [],
"source": [
"project.experiments.create(\n",
" name='sim',\n",
" sample_form='powder',\n",
" beam_mode='constant wavelength',\n",
" radiation_probe='xray',\n",
")"
]
},
{
"cell_type": "code",
"execution_count": 10,
"id": "14",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:22.494898Z",
"iopub.status.busy": "2026-06-30T22:38:22.494674Z",
"iopub.status.idle": "2026-06-30T22:38:22.501190Z",
"shell.execute_reply": "2026-06-30T22:38:22.499910Z"
}
},
"outputs": [],
"source": [
"experiment = project.experiments['sim']"
]
},
{
"cell_type": "markdown",
"id": "15",
"metadata": {},
"source": [
"### Set Instrument"
]
},
{
"cell_type": "code",
"execution_count": 11,
"id": "16",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:22.503067Z",
"iopub.status.busy": "2026-06-30T22:38:22.502867Z",
"iopub.status.idle": "2026-06-30T22:38:22.510398Z",
"shell.execute_reply": "2026-06-30T22:38:22.507855Z"
}
},
"outputs": [],
"source": [
"experiment.instrument.setup_wavelength = 1.5406"
]
},
{
"cell_type": "markdown",
"id": "17",
"metadata": {},
"source": [
"### Set Peak Profile"
]
},
{
"cell_type": "code",
"execution_count": 12,
"id": "18",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:22.513230Z",
"iopub.status.busy": "2026-06-30T22:38:22.512567Z",
"iopub.status.idle": "2026-06-30T22:38:22.518726Z",
"shell.execute_reply": "2026-06-30T22:38:22.517973Z"
}
},
"outputs": [],
"source": [
"experiment.peak.broad_gauss_u = 0.1\n",
"experiment.peak.broad_gauss_v = -0.1\n",
"experiment.peak.broad_gauss_w = 0.1"
]
},
{
"cell_type": "markdown",
"id": "19",
"metadata": {},
"source": [
"### Set Linked Structures"
]
},
{
"cell_type": "code",
"execution_count": 13,
"id": "20",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:22.523223Z",
"iopub.status.busy": "2026-06-30T22:38:22.520429Z",
"iopub.status.idle": "2026-06-30T22:38:22.528485Z",
"shell.execute_reply": "2026-06-30T22:38:22.525597Z"
}
},
"outputs": [],
"source": [
"experiment.linked_structures.create(structure_id='nacl', scale=1.0)"
]
},
{
"cell_type": "markdown",
"id": "21",
"metadata": {},
"source": [
"### Inspect the Default Calculation Range\n",
"\n",
"No range is set explicitly: the default window (derived from the\n",
"wavelength) is used as-is."
]
},
{
"cell_type": "code",
"execution_count": 14,
"id": "22",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:22.534240Z",
"iopub.status.busy": "2026-06-30T22:38:22.532292Z",
"iopub.status.idle": "2026-06-30T22:38:22.537997Z",
"shell.execute_reply": "2026-06-30T22:38:22.537195Z"
}
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"min: 8.835740516099717\n",
"max: 170.0\n",
"inc: 0.16132558506896924\n"
]
}
],
"source": [
"print('min:', experiment.data_range.two_theta_min.value)\n",
"print('max:', experiment.data_range.two_theta_max.value)\n",
"print('inc:', experiment.data_range.two_theta_inc.value)"
]
},
{
"cell_type": "markdown",
"id": "23",
"metadata": {},
"source": [
"### Set X-ray Polarization Optics\n",
"\n",
"The polarization coefficient defaults to `0.0`. Setting it to a\n",
"nonzero value includes the Lorentz-polarization optics in the\n",
"calculated X-ray intensities."
]
},
{
"cell_type": "code",
"execution_count": 15,
"id": "24",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:22.539410Z",
"iopub.status.busy": "2026-06-30T22:38:22.539267Z",
"iopub.status.idle": "2026-06-30T22:38:23.676415Z",
"shell.execute_reply": "2026-06-30T22:38:23.675463Z"
}
},
"outputs": [],
"source": [
"project.analysis.calculate()\n",
"unpolarized_intensity = np.asarray(experiment.data.intensity_calc).copy()"
]
},
{
"cell_type": "code",
"execution_count": 16,
"id": "25",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:23.678221Z",
"iopub.status.busy": "2026-06-30T22:38:23.677999Z",
"iopub.status.idle": "2026-06-30T22:38:23.681599Z",
"shell.execute_reply": "2026-06-30T22:38:23.680651Z"
}
},
"outputs": [],
"source": [
"experiment.instrument.setup_polarization_coefficient = 0.5\n",
"experiment.instrument.setup_monochromator_twotheta = 26.5650511771"
]
},
{
"cell_type": "code",
"execution_count": 17,
"id": "26",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:23.682986Z",
"iopub.status.busy": "2026-06-30T22:38:23.682840Z",
"iopub.status.idle": "2026-06-30T22:38:23.950495Z",
"shell.execute_reply": "2026-06-30T22:38:23.948918Z"
}
},
"outputs": [],
"source": [
"project.analysis.calculate()\n",
"polarized_intensity = np.asarray(experiment.data.intensity_calc).copy()"
]
},
{
"cell_type": "code",
"execution_count": 18,
"id": "27",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:23.958131Z",
"iopub.status.busy": "2026-06-30T22:38:23.957890Z",
"iopub.status.idle": "2026-06-30T22:38:23.965035Z",
"shell.execute_reply": "2026-06-30T22:38:23.963080Z"
}
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"max intensity change: 236202.50313200545\n"
]
}
],
"source": [
"print('max intensity change:', np.max(np.abs(polarized_intensity - unpolarized_intensity)))"
]
},
{
"cell_type": "markdown",
"id": "28",
"metadata": {},
"source": [
"## 🚀 Perform Calculation\n",
"\n",
"### Display Pattern"
]
},
{
"cell_type": "code",
"execution_count": 19,
"id": "29",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:23.967214Z",
"iopub.status.busy": "2026-06-30T22:38:23.966580Z",
"iopub.status.idle": "2026-06-30T22:38:24.064009Z",
"shell.execute_reply": "2026-06-30T22:38:24.063065Z"
}
},
"outputs": [
{
"data": {
"text/html": [
""
],
"text/plain": [
""
]
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"project.display.pattern(expt_name='sim')"
]
},
{
"cell_type": "markdown",
"id": "30",
"metadata": {},
"source": [
"## 💾 Save Project"
]
},
{
"cell_type": "code",
"execution_count": 20,
"id": "31",
"metadata": {
"execution": {
"iopub.execute_input": "2026-06-30T22:38:24.065767Z",
"iopub.status.busy": "2026-06-30T22:38:24.065369Z",
"iopub.status.idle": "2026-06-30T22:38:24.256980Z",
"shell.execute_reply": "2026-06-30T22:38:24.256136Z"
}
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\u001b[1;36mSaving project 📦 \u001b[0m\u001b[32m'nacl_simulation'\u001b[0m\u001b[1;36m to \u001b[0m\u001b[32m'../../../projects/simulate-nacl-xray'\u001b[0m\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"├── 📄 project.edi\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"├── 📁 structures/\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"│ └── 📄 nacl.edi\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"├── 📁 experiments/\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"│ └── 📄 sim.edi\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"├── 📁 analysis/\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"│ └── 📄 analysis.edi\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"└── 📁 reports/\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
" └── 📄 nacl_simulation.html\n"
]
}
],
"source": [
"project.save_as(dir_path='projects/simulate-nacl-xray')"
]
}
],
"metadata": {
"jupytext": {
"cell_metadata_filter": "-all",
"main_language": "python",
"notebook_metadata_filter": "-all"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.14.5"
}
},
"nbformat": 4,
"nbformat_minor": 5
}