{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "31ff2524",
   "metadata": {},
   "source": [
    "# Boundary mode\n",
    "\n",
    "The ``boundary`` key is used to show image atoms outside the cell. The default value is `[[0, 1], [0, 1], [0, 1]]`, thus no atoms outside the cell will be shown.\n",
    "\n",
    "It has two purposes:\n",
    "\n",
    " - For the visualization of a crystal, one usually shows the atoms on the unit cell boundary.\n",
    " - In the DFT calculation, the periodic boundary condition (PBC) is very common. When editing a structure, one may want to see the how the PBC image atoms change.\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "e7d6dbf1",
   "metadata": {},
   "outputs": [],
   "source": [
    "from weas_widget import WeasWidget\n",
    "from ase.io import read\n",
    "\n",
    "atoms = read(\"../../examples/tio2.cif\")\n",
    "viewer = WeasWidget()\n",
    "viewer.from_ase(atoms)\n",
    "viewer.avr.model_style = 1\n",
    "viewer"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "bcf250a1",
   "metadata": {},
   "source": [
    "Show the atoms on the unit cell:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "55e6947d",
   "metadata": {},
   "outputs": [],
   "source": [
    "viewer = WeasWidget()\n",
    "viewer.from_ase(atoms)\n",
    "viewer.avr.model_style = 1\n",
    "viewer.avr.boundary = [[-0.1, 1.1], [-0.1, 1.1], [-0.1, 1.1]]\n",
    "viewer"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "cfcb3a3c",
   "metadata": {},
   "source": [
    "Show the atoms on the unit cell:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "d43c94a3",
   "metadata": {},
   "outputs": [],
   "source": [
    "viewer = WeasWidget()\n",
    "viewer.from_ase(atoms)\n",
    "viewer.avr.model_style = 1\n",
    "viewer.avr.boundary = [[-1, 2], [-1, 2], [-1, 2]]\n",
    "viewer"
   ]
  }
 ],
 "metadata": {
  "language_info": {
   "name": "python"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 5
}