{
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## Volume Rendering Demonstration in JupyterLab"
]
},
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"import openchemistry as oc\n",
"import json"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Once you have imported the basic Python modules we load a file"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {},
"outputs": [],
"source": [
"with open('caffeine.cjson') as f:\n",
" cjson = json.load(f)\n",
"mol = oc.load(cjson)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Set up the transfer function used to render the orbital volume, by setting the color and opacity nodes"
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [],
"source": [
"transfer_function = {\n",
" 'colormap': {\n",
" 'colors': [\n",
" [1, 0, 0],\n",
" [0.5, 0.5, 0],\n",
" [1, 0, 1],\n",
" [0, 0.5, 0.5],\n",
" [0,0,1]\n",
" ],\n",
" 'points': [\n",
" -0.1,\n",
" -0.03,\n",
" 0,\n",
" 0.03,\n",
" 0.1\n",
" ]\n",
" },\n",
" 'opacitymap': {\n",
" 'opacities': [\n",
" 1,\n",
" 0.75,\n",
" 0,\n",
" 0,\n",
" 0.75,\n",
" 1\n",
" ],\n",
" 'points': [\n",
" -0.3,\n",
" -0.2,\n",
" -0.0001,\n",
" 0.0001,\n",
" 0.2,\n",
" 0.3\n",
" ]\n",
" }\n",
"}"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"NOTE: Only the `vtkjs` viewer is capable of volume rendering."
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {},
"outputs": [
{
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