{
  "cells": [
    {
      "cell_type": "markdown",
      "metadata": {},
      "source": [
        "\n# Isosurface with povray\n"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {},
      "source": [
        "Render an isosurface and atoms with povray\n\n"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "collapsed": false
      },
      "outputs": [],
      "source": [
        "import numpy as np\n\nfrom ase.build import bulk\nfrom ase.io import write\n\ndensity_cut_off = 0.15\n\nrotation = '24x, 34y, 14z'\n\natoms = bulk('Au', cubic=True) * (2, 2, 2)\n\naxis = np.linspace(-1, 1, 100)\nX, Y, Z = np.meshgrid(axis, axis, axis)\nisodata = np.exp(-0.5 * (X**2 + 2 * Y**2 + 3 * Z**2))\n\npovray_settings = {\n    'pause': False,  # Pause when done rendering (only if display)\n    'transparent': False,  # Transparent background\n    'canvas_width': None,  # Width of canvas in pixels\n    'canvas_height': 1024,  # Height of canvas in pixels\n    'camera_dist': 25.0,  # Distance from camera to front atom\n    'camera_type': 'orthographic angle 35',  # 'perspective angle 20'\n    'textures': len(atoms) * ['ase3'],\n}\n\ngeneric_projection_settings = {\n    'rotation': rotation,\n    'radii': atoms.positions.shape[0] * [0.3],\n    'show_unit_cell': 1,\n}\n\nwrite(\n    'isosurface.pov',\n    atoms,\n    **generic_projection_settings,\n    povray_settings=povray_settings,\n    isosurface_data=dict(density_grid=isodata, cut_off=density_cut_off),\n).render()"
      ]
    }
  ],
  "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": "3.13.7"
    }
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  "nbformat": 4,
  "nbformat_minor": 0
}