{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "14eaa959",
   "metadata": {},
   "source": [
    "## Conformer Search\n",
    "\n",
    "The goal in Conformer optimization is to find the most stable 3D structure of a molecule \n",
    "which differ by dihedral angles, bond angles and bond lengths.\n",
    "We use tensor trains to avoid the exponential complexity of the\n",
    "conformer search problem.\n",
    "\n",
    "A more detailed explanation can be found in our [paper](http://dx.doi.org/10.26434/chemrxiv-2024-jjns1)."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "92a0f518",
   "metadata": {},
   "source": [
    "### Representation of a molecule\n",
    "\n",
    "The internal representation of a molecule in TQchem is the MolecularSystem class,\n",
    "which can be initialized from a variety of popular molecule representations.\n",
    "TQchem supports conversion from:\n",
    "- rdkit.Mol\n",
    "- ase.Atoms\n",
    "- smiles string\n",
    "- xyz file/xyz block\n",
    "\n",
    "For example, below is an example of creating a MolecularSystem object from an xyz block:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "22aa403c-e34e-48ee-9862-96ee0875f226",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_1733156365631412\"  style=\"position: relative; width: 300px; height: 300px;\">\n        <p id=\"3dmolwarning_1733156365631412\" style=\"background-color:#ffcccc;color:black\">3Dmol.js failed to load for some reason.  Please check your browser console for error messages.<br></p>\n        </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n  return new Promise((resolve, reject) => {\n    //this is to ignore the existence of requirejs amd\n    var savedexports, savedmodule;\n    if (typeof exports !== 'undefined') savedexports = exports;\n    else exports = {}\n    if (typeof module !== 'undefined') savedmodule = module;\n    else module = {}\n\n    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\n        exports = savedexports;\n        module = savedmodule;\n        resolve();\n    };\n  var firstScriptTag = document.getElementsByTagName('script')[0];\n  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.4.2/3Dmol-min.js');\n}\n\nvar viewer_1733156365631412 = null;\nvar warn = document.getElementById(\"3dmolwarning_1733156365631412\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_1733156365631412 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_1733156365631412\"),{backgroundColor:\"white\"});\nviewer_1733156365631412.zoomTo();\n\tviewer_1733156365631412.addModel(\"13\\n\\nC      -1.044461000000000     -0.825824000000000      0.211330000000000\\nC      -0.285778000000000      0.490479000000000      0.068986000000000\\nO      -0.589226000000000      1.155464000000000     -1.136284000000000\\nC       1.232755000000000      0.259051000000000      0.185495000000000\\nO       1.610069000000000     -0.323671000000000      1.406869000000000\\nH      -2.115750000000000     -0.643571000000000      0.208448000000000\\nH      -0.791736000000000     -1.487830000000000     -0.614662000000000\\nH      -0.764530000000000     -1.309872000000000      1.143418000000000\\nH      -0.605130000000000      1.182551000000000      0.857893000000000\\nH      -0.296714000000000      0.606873000000000     -1.873951000000000\\nH       1.557840000000000     -0.441551000000000     -0.590202000000000\\nH       1.752598000000000      1.214578000000000      0.025047000000000\\nH       1.331217000000000      0.249819000000000      2.128887000000000\\n\");\n\tviewer_1733156365631412.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"radius\": 0.25}});\n\tviewer_1733156365631412.zoomTo();\nviewer_1733156365631412.render();\n});\n</script>",
      "text/html": [
       "<div id=\"3dmolviewer_1733156365631412\"  style=\"position: relative; width: 300px; height: 300px;\">\n",
       "        <p id=\"3dmolwarning_1733156365631412\" style=\"background-color:#ffcccc;color:black\">3Dmol.js failed to load for some reason.  Please check your browser console for error messages.<br></p>\n",
       "        </div>\n",
       "<script>\n",
       "\n",
       "var loadScriptAsync = function(uri){\n",
       "  return new Promise((resolve, reject) => {\n",
       "    //this is to ignore the existence of requirejs amd\n",
       "    var savedexports, savedmodule;\n",
       "    if (typeof exports !== 'undefined') savedexports = exports;\n",
       "    else exports = {}\n",
       "    if (typeof module !== 'undefined') savedmodule = module;\n",
       "    else module = {}\n",
       "\n",
       "    var tag = document.createElement('script');\n",
       "    tag.src = uri;\n",
       "    tag.async = true;\n",
       "    tag.onload = () => {\n",
       "        exports = savedexports;\n",
       "        module = savedmodule;\n",
       "        resolve();\n",
       "    };\n",
       "  var firstScriptTag = document.getElementsByTagName('script')[0];\n",
       "  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n",
       "});\n",
       "};\n",
       "\n",
       "if(typeof $3Dmolpromise === 'undefined') {\n",
       "$3Dmolpromise = null;\n",
       "  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.4.2/3Dmol-min.js');\n",
       "}\n",
       "\n",
       "var viewer_1733156365631412 = null;\n",
       "var warn = document.getElementById(\"3dmolwarning_1733156365631412\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_1733156365631412 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_1733156365631412\"),{backgroundColor:\"white\"});\n",
       "viewer_1733156365631412.zoomTo();\n",
       "\tviewer_1733156365631412.addModel(\"13\\n\\nC      -1.044461000000000     -0.825824000000000      0.211330000000000\\nC      -0.285778000000000      0.490479000000000      0.068986000000000\\nO      -0.589226000000000      1.155464000000000     -1.136284000000000\\nC       1.232755000000000      0.259051000000000      0.185495000000000\\nO       1.610069000000000     -0.323671000000000      1.406869000000000\\nH      -2.115750000000000     -0.643571000000000      0.208448000000000\\nH      -0.791736000000000     -1.487830000000000     -0.614662000000000\\nH      -0.764530000000000     -1.309872000000000      1.143418000000000\\nH      -0.605130000000000      1.182551000000000      0.857893000000000\\nH      -0.296714000000000      0.606873000000000     -1.873951000000000\\nH       1.557840000000000     -0.441551000000000     -0.590202000000000\\nH       1.752598000000000      1.214578000000000      0.025047000000000\\nH       1.331217000000000      0.249819000000000      2.128887000000000\\n\");\n",
       "\tviewer_1733156365631412.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"radius\": 0.25}});\n",
       "\tviewer_1733156365631412.zoomTo();\n",
       "viewer_1733156365631412.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "from tqchem.viewer import plot_3D_molecule\n",
    "from tqchem.molgraph import molecularSystem\n",
    "\n",
    "xyz_block = \"\"\"13\n",
    "\n",
    "C     -1.044461   -0.825824    0.211330\n",
    "C     -0.285778    0.490479    0.068986\n",
    "O     -0.589226    1.155464   -1.136284\n",
    "C      1.232755    0.259051    0.185495\n",
    "O      1.610069   -0.323671    1.406869\n",
    "H     -2.115750   -0.643571    0.208448\n",
    "H     -0.791736   -1.487830   -0.614662\n",
    "H     -0.764530   -1.309872    1.143418\n",
    "H     -0.605130    1.182551    0.857893\n",
    "H     -0.296714    0.606873   -1.873951\n",
    "H      1.557840   -0.441551   -0.590202\n",
    "H      1.752598    1.214578    0.025047\n",
    "H      1.331217    0.249819    2.128887\"\"\"\n",
    "\n",
    "initial_molecule = molecularSystem(xyz_block)\n",
    "plot_3D_molecule(initial_molecule.ase).show()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "773a5aec",
   "metadata": {},
   "source": [
    "### Perform optimization\n",
    "\n",
    "Here we run `ttconf` with 2 sweeps and rank 2 for the xyz representation of propylene glycol.\n",
    "\n",
    "This could also be done from the command line using:\n",
    "```bash\n",
    "tqchem ttconf --xyz propyleneglycol.xyz --rank 2 --n_sweeps 2\n",
    "```\n",
    "Or for the smiles string:\n",
    "```bash\n",
    "tqchem ttconf CC(CO)O --rank 2 --n_sweeps 2\n",
    "```"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "ed0b5c99-b80d-4468-96a9-fd8fad7d6137",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "      sweep | index |   Objective  | Runtime\n",
      "     -----------------------------------------------\n",
      "          1 |     3 |  -506.703733 | 0:00:01.447695\n",
      "          1 |     2 |  -506.736523 | 0:00:03.526279\n",
      "          1 |     1 |  -506.739942 | 0:00:04.336713\n",
      "          2 |     1 |  -506.739942 | 0:00:04.337227\n",
      "          2 |     2 |  -506.739942 | 0:00:07.245324\n",
      "          2 |     3 |  -506.739942 | 0:00:08.255990\n",
      "energy_best_conformer = -506.7399424741814\n"
     ]
    }
   ],
   "source": [
    "from tqchem.ttconf.factory import ttconf_optimizer\n",
    "\n",
    "ttopt = ttconf_optimizer(initial_molecule, filter_type=\"energy\")\n",
    "\n",
    "results = ttopt.optimize()\n",
    "best_conformer_xyz, energy_best_conformer = results.minimum_energy_xyz()\n",
    "best_conformer = molecularSystem(best_conformer_xyz)\n",
    "\n",
    "print(f\"{energy_best_conformer = }\")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "0fbb7419-b3e1-4652-9112-1257f196fcdc",
   "metadata": {},
   "source": [
    "### Visualize the molecule with lowest energy"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "277eaf19-e871-4925-ad79-a990bf44d40b",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_1733156375250543\"  style=\"position: relative; width: 300px; height: 300px;\">\n        <p id=\"3dmolwarning_1733156375250543\" style=\"background-color:#ffcccc;color:black\">3Dmol.js failed to load for some reason.  Please check your browser console for error messages.<br></p>\n        </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n  return new Promise((resolve, reject) => {\n    //this is to ignore the existence of requirejs amd\n    var savedexports, savedmodule;\n    if (typeof exports !== 'undefined') savedexports = exports;\n    else exports = {}\n    if (typeof module !== 'undefined') savedmodule = module;\n    else module = {}\n\n    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\n        exports = savedexports;\n        module = savedmodule;\n        resolve();\n    };\n  var firstScriptTag = document.getElementsByTagName('script')[0];\n  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.4.2/3Dmol-min.js');\n}\n\nvar viewer_1733156375250543 = null;\nvar warn = document.getElementById(\"3dmolwarning_1733156375250543\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_1733156375250543 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_1733156375250543\"),{backgroundColor:\"white\"});\nviewer_1733156375250543.zoomTo();\n\tviewer_1733156375250543.addModel(\"13\\n\\nC      -1.014333000000000     -0.743665000000000      0.168852000000000\\nC      -0.197625000000000      0.540182000000000      0.087813000000000\\nO      -0.437772000000000      1.254497000000000     -1.110079000000000\\nC       1.304225000000000      0.239062000000000      0.201282000000000\\nO       2.063346000000000      1.416994000000000      0.164142000000000\\nH      -2.075462000000000     -0.524469000000000      0.082018000000000\\nH      -0.725115000000000     -1.423407000000000     -0.632573000000000\\nH      -0.830588000000000     -1.232893000000000      1.120394000000000\\nH      -0.491032000000000      1.235173000000000      0.882761000000000\\nH      -0.298007000000000      0.658323000000000     -1.856523000000000\\nH       1.530499000000000     -0.258144000000000      1.144781000000000\\nH       1.593505000000000     -0.435113000000000     -0.623985000000000\\nH       1.636665000000000      2.003787000000000     -0.475541000000000\\n\");\n\tviewer_1733156375250543.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"radius\": 0.25}});\n\tviewer_1733156375250543.zoomTo();\nviewer_1733156375250543.render();\n});\n</script>",
      "text/html": [
       "<div id=\"3dmolviewer_1733156375250543\"  style=\"position: relative; width: 300px; height: 300px;\">\n",
       "        <p id=\"3dmolwarning_1733156375250543\" style=\"background-color:#ffcccc;color:black\">3Dmol.js failed to load for some reason.  Please check your browser console for error messages.<br></p>\n",
       "        </div>\n",
       "<script>\n",
       "\n",
       "var loadScriptAsync = function(uri){\n",
       "  return new Promise((resolve, reject) => {\n",
       "    //this is to ignore the existence of requirejs amd\n",
       "    var savedexports, savedmodule;\n",
       "    if (typeof exports !== 'undefined') savedexports = exports;\n",
       "    else exports = {}\n",
       "    if (typeof module !== 'undefined') savedmodule = module;\n",
       "    else module = {}\n",
       "\n",
       "    var tag = document.createElement('script');\n",
       "    tag.src = uri;\n",
       "    tag.async = true;\n",
       "    tag.onload = () => {\n",
       "        exports = savedexports;\n",
       "        module = savedmodule;\n",
       "        resolve();\n",
       "    };\n",
       "  var firstScriptTag = document.getElementsByTagName('script')[0];\n",
       "  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n",
       "});\n",
       "};\n",
       "\n",
       "if(typeof $3Dmolpromise === 'undefined') {\n",
       "$3Dmolpromise = null;\n",
       "  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.4.2/3Dmol-min.js');\n",
       "}\n",
       "\n",
       "var viewer_1733156375250543 = null;\n",
       "var warn = document.getElementById(\"3dmolwarning_1733156375250543\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_1733156375250543 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_1733156375250543\"),{backgroundColor:\"white\"});\n",
       "viewer_1733156375250543.zoomTo();\n",
       "\tviewer_1733156375250543.addModel(\"13\\n\\nC      -1.014333000000000     -0.743665000000000      0.168852000000000\\nC      -0.197625000000000      0.540182000000000      0.087813000000000\\nO      -0.437772000000000      1.254497000000000     -1.110079000000000\\nC       1.304225000000000      0.239062000000000      0.201282000000000\\nO       2.063346000000000      1.416994000000000      0.164142000000000\\nH      -2.075462000000000     -0.524469000000000      0.082018000000000\\nH      -0.725115000000000     -1.423407000000000     -0.632573000000000\\nH      -0.830588000000000     -1.232893000000000      1.120394000000000\\nH      -0.491032000000000      1.235173000000000      0.882761000000000\\nH      -0.298007000000000      0.658323000000000     -1.856523000000000\\nH       1.530499000000000     -0.258144000000000      1.144781000000000\\nH       1.593505000000000     -0.435113000000000     -0.623985000000000\\nH       1.636665000000000      2.003787000000000     -0.475541000000000\\n\");\n",
       "\tviewer_1733156375250543.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"radius\": 0.25}});\n",
       "\tviewer_1733156375250543.zoomTo();\n",
       "viewer_1733156375250543.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "plot_3D_molecule(best_conformer_xyz).show()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "83f37e9a-e2ca-4d65-8eb6-6de084a05558",
   "metadata": {},
   "source": [
    "### Optimize structure using CREST:\n",
    "\n",
    "Although global optimization in TTConf includes local optimization, \n",
    "it is often useful to perform a \"final\" local optimization of the structure at the end of the global optimization. \n",
    "Below we perform the optimization of a conformational ensemble with an energy window of 6 kcal/mol from the minimal conformer\n",
    "using the [CREST](https://crest-lab.github.io/crest-docs/) wrapper built into TQchem:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "3908e514-2cb4-45cc-9d16-1a9397c707c5",
   "metadata": {},
   "outputs": [],
   "source": [
    "from tqchem.chem import ase_from_molecule_file_content\n",
    "from tqchem.ttconf.crest_wrapper import launch_crest\n",
    "import numpy as np\n",
    "\n",
    "xyzs = results.minimum_energy_ensemble(\n",
    "    energy_difference=0.26,\n",
    "    rmsd_cutoff=0.125,\n",
    ")\n",
    "ensemble = [ase_from_molecule_file_content(xyz) for xyz in xyzs]\n",
    "optimized_ensemble, optimized_energies = launch_crest(\n",
    "    ensemble,\n",
    "    optlevel=\"normal\",\n",
    ")\n",
    "\n",
    "best_conformer_crestOpt = np.argmin(optimized_energies)\n",
    "energy_best_conformer_crestOpt = optimized_energies[best_conformer_crestOpt]\n",
    "molecule_best_conformer_crestOpt = optimized_ensemble[best_conformer_crestOpt]"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "c62a9cf3-5ec4-4150-805e-fb6b0f5c092d",
   "metadata": {},
   "source": [
    "### Compare energies of rdkit and ttconf conformers"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "6e710d4c-0bca-45ca-a677-ea29d1ba0750",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "E(initial geometry)     : -506.7007039\n",
      "E(TTconf geometry)      : -506.7399425\n",
      "E(TTconf+CREST geometry): -506.7423777\n"
     ]
    }
   ],
   "source": [
    "from tblite.ase import TBLite\n",
    "\n",
    "# Energy of initial rdkit conformer\n",
    "initial_molecule.ase.calc = TBLite(method=\"GFN2-xTB\", verbosity=0)\n",
    "energy_initial = initial_molecule.ase.get_potential_energy()\n",
    "\n",
    "# Energy of the TTconf optimized, but not gradient optimized molecule\n",
    "best_conformer.ase.calc = TBLite(method=\"GFN2-xTB\", verbosity=0)\n",
    "energy_best_conformer = best_conformer.ase.get_potential_energy()\n",
    "\n",
    "energies = {\n",
    "    \"E(initial geometry)     \": energy_initial,\n",
    "    \"E(TTconf geometry)      \": energy_best_conformer,\n",
    "    \"E(TTconf+CREST geometry)\": energy_best_conformer_crestOpt,\n",
    "}\n",
    "print(\"\\n\".join(f\"{label}: {e:.7f}\" for label, e in energies.items()))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "15031846",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "TTconf best geometry:\n"
     ]
    },
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_17331563799790971\"  style=\"position: relative; width: 300px; height: 300px;\">\n        <p id=\"3dmolwarning_17331563799790971\" style=\"background-color:#ffcccc;color:black\">3Dmol.js failed to load for some reason.  Please check your browser console for error messages.<br></p>\n        </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n  return new Promise((resolve, reject) => {\n    //this is to ignore the existence of requirejs amd\n    var savedexports, savedmodule;\n    if (typeof exports !== 'undefined') savedexports = exports;\n    else exports = {}\n    if (typeof module !== 'undefined') savedmodule = module;\n    else module = {}\n\n    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\n        exports = savedexports;\n        module = savedmodule;\n        resolve();\n    };\n  var firstScriptTag = document.getElementsByTagName('script')[0];\n  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.4.2/3Dmol-min.js');\n}\n\nvar viewer_17331563799790971 = null;\nvar warn = document.getElementById(\"3dmolwarning_17331563799790971\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_17331563799790971 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_17331563799790971\"),{backgroundColor:\"white\"});\nviewer_17331563799790971.zoomTo();\n\tviewer_17331563799790971.addModel(\"13\\n\\nC      -1.018948861900000     -0.745614609300000      0.168265442800000\\nC      -0.188629896200000      0.530646813300000      0.095111591100000\\nO      -0.438975932200000      1.261086195200000     -1.091504365400000\\nC       1.316336845900000      0.236310761700000      0.196126718200000\\nO       2.065548807700000      1.421414003700000      0.145802210200000\\nH      -2.072611106200000     -0.509034265600000      0.042453464900000\\nH      -0.719050235200000     -1.438598823400000     -0.616948985800000\\nH      -0.879536908700000     -1.229685060400000      1.130298563400000\\nH      -0.470557823600000      1.214654890300000      0.902587326900000\\nH      -0.320959527700000      0.669566623000000     -1.844675842500000\\nH       1.551606928500000     -0.254872109600000      1.142234453500000\\nH       1.608442281900000     -0.433761227000000     -0.630700621100000\\nH       1.625643427700000      2.008211808000000     -0.485707956200000\\n\");\n\tviewer_17331563799790971.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"radius\": 0.25}});\n\tviewer_17331563799790971.zoomTo();\nviewer_17331563799790971.render();\n});\n</script>",
      "text/html": [
       "<div id=\"3dmolviewer_17331563799790971\"  style=\"position: relative; width: 300px; height: 300px;\">\n",
       "        <p id=\"3dmolwarning_17331563799790971\" style=\"background-color:#ffcccc;color:black\">3Dmol.js failed to load for some reason.  Please check your browser console for error messages.<br></p>\n",
       "        </div>\n",
       "<script>\n",
       "\n",
       "var loadScriptAsync = function(uri){\n",
       "  return new Promise((resolve, reject) => {\n",
       "    //this is to ignore the existence of requirejs amd\n",
       "    var savedexports, savedmodule;\n",
       "    if (typeof exports !== 'undefined') savedexports = exports;\n",
       "    else exports = {}\n",
       "    if (typeof module !== 'undefined') savedmodule = module;\n",
       "    else module = {}\n",
       "\n",
       "    var tag = document.createElement('script');\n",
       "    tag.src = uri;\n",
       "    tag.async = true;\n",
       "    tag.onload = () => {\n",
       "        exports = savedexports;\n",
       "        module = savedmodule;\n",
       "        resolve();\n",
       "    };\n",
       "  var firstScriptTag = document.getElementsByTagName('script')[0];\n",
       "  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n",
       "});\n",
       "};\n",
       "\n",
       "if(typeof $3Dmolpromise === 'undefined') {\n",
       "$3Dmolpromise = null;\n",
       "  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.4.2/3Dmol-min.js');\n",
       "}\n",
       "\n",
       "var viewer_17331563799790971 = null;\n",
       "var warn = document.getElementById(\"3dmolwarning_17331563799790971\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_17331563799790971 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_17331563799790971\"),{backgroundColor:\"white\"});\n",
       "viewer_17331563799790971.zoomTo();\n",
       "\tviewer_17331563799790971.addModel(\"13\\n\\nC      -1.018948861900000     -0.745614609300000      0.168265442800000\\nC      -0.188629896200000      0.530646813300000      0.095111591100000\\nO      -0.438975932200000      1.261086195200000     -1.091504365400000\\nC       1.316336845900000      0.236310761700000      0.196126718200000\\nO       2.065548807700000      1.421414003700000      0.145802210200000\\nH      -2.072611106200000     -0.509034265600000      0.042453464900000\\nH      -0.719050235200000     -1.438598823400000     -0.616948985800000\\nH      -0.879536908700000     -1.229685060400000      1.130298563400000\\nH      -0.470557823600000      1.214654890300000      0.902587326900000\\nH      -0.320959527700000      0.669566623000000     -1.844675842500000\\nH       1.551606928500000     -0.254872109600000      1.142234453500000\\nH       1.608442281900000     -0.433761227000000     -0.630700621100000\\nH       1.625643427700000      2.008211808000000     -0.485707956200000\\n\");\n",
       "\tviewer_17331563799790971.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"radius\": 0.25}});\n",
       "\tviewer_17331563799790971.zoomTo();\n",
       "viewer_17331563799790971.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "print(\"TTconf best geometry:\")\n",
    "plot_3D_molecule(molecule_best_conformer_crestOpt).show()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "89b400d3",
   "metadata": {},
   "source": [
    "### Bond selection\n",
    "\n",
    "It is possible to select the bonds that are considered rotatable.\n",
    "For the bond selection we first investigate the molecular graph and then select the bonds (as tuple of 2 atom IDs) \n",
    "and corresponding dihedral values (as array)."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "915eb0c6",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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",
      "text/plain": [
       "<Figure size 640x480 with 1 Axes>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "import numpy as np\n",
    "\n",
    "xyz_block = \"\"\"13\n",
    "\n",
    "C     -1.044461   -0.825824    0.211330\n",
    "C     -0.285778    0.490479    0.068986\n",
    "O     -0.589226    1.155464   -1.136284\n",
    "C      1.232755    0.259051    0.185495\n",
    "O      1.610069   -0.323671    1.406869\n",
    "H     -2.115750   -0.643571    0.208448\n",
    "H     -0.791736   -1.487830   -0.614662\n",
    "H     -0.764530   -1.309872    1.143418\n",
    "H     -0.605130    1.182551    0.857893\n",
    "H     -0.296714    0.606873   -1.873951\n",
    "H      1.557840   -0.441551   -0.590202\n",
    "H      1.752598    1.214578    0.025047\n",
    "H      1.331217    0.249819    2.128887\"\"\"\n",
    "\n",
    "initial_molecule = molecularSystem(xyz_block)\n",
    "initial_molecule.draw()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "e1165c6f",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "      sweep | index |   Objective  | Runtime\n",
      "     -----------------------------------------------\n",
      "          1 |     1 |  -506.704737 | 0:00:00.572068\n",
      "          2 |     1 |  -506.704737 | 0:00:00.572455\n",
      "energy_one_dihedral = -506.7047367387411\n"
     ]
    },
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_1733156380661815\"  style=\"position: relative; width: 300px; height: 300px;\">\n        <p id=\"3dmolwarning_1733156380661815\" style=\"background-color:#ffcccc;color:black\">3Dmol.js failed to load for some reason.  Please check your browser console for error messages.<br></p>\n        </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n  return new Promise((resolve, reject) => {\n    //this is to ignore the existence of requirejs amd\n    var savedexports, savedmodule;\n    if (typeof exports !== 'undefined') savedexports = exports;\n    else exports = {}\n    if (typeof module !== 'undefined') savedmodule = module;\n    else module = {}\n\n    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\n        exports = savedexports;\n        module = savedmodule;\n        resolve();\n    };\n  var firstScriptTag = document.getElementsByTagName('script')[0];\n  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.4.2/3Dmol-min.js');\n}\n\nvar viewer_1733156380661815 = null;\nvar warn = document.getElementById(\"3dmolwarning_1733156380661815\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_1733156380661815 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_1733156380661815\"),{backgroundColor:\"white\"});\nviewer_1733156380661815.zoomTo();\n\tviewer_1733156380661815.addModel(\"13\\n\\nC      -1.030400000000000     -0.835813000000000      0.239829000000000\\nC      -0.319656000000000      0.499175000000000      0.037587000000000\\nO       0.987421000000000      0.495891000000000      0.564261000000000\\nC      -1.146373000000000      1.653095000000000      0.639696000000000\\nO      -2.359181000000000      1.861751000000000     -0.038992000000000\\nH      -2.058059000000000     -0.756925000000000     -0.105921000000000\\nH      -0.525287000000000     -1.624326000000000     -0.314192000000000\\nH      -1.039190000000000     -1.098013000000000      1.297486000000000\\nH      -0.186455000000000      0.686960000000000     -1.035423000000000\\nH       0.945541000000000      0.230758000000000      1.489330000000000\\nH      -1.423741000000000      1.417438000000000      1.671008000000000\\nH      -0.531384000000000      2.564328000000000      0.642190000000000\\nH      -2.167113000000000      2.087452000000000     -0.956222000000000\\n\");\n\tviewer_1733156380661815.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"radius\": 0.25}});\n\tviewer_1733156380661815.zoomTo();\nviewer_1733156380661815.render();\n});\n</script>",
      "text/html": [
       "<div id=\"3dmolviewer_1733156380661815\"  style=\"position: relative; width: 300px; height: 300px;\">\n",
       "        <p id=\"3dmolwarning_1733156380661815\" style=\"background-color:#ffcccc;color:black\">3Dmol.js failed to load for some reason.  Please check your browser console for error messages.<br></p>\n",
       "        </div>\n",
       "<script>\n",
       "\n",
       "var loadScriptAsync = function(uri){\n",
       "  return new Promise((resolve, reject) => {\n",
       "    //this is to ignore the existence of requirejs amd\n",
       "    var savedexports, savedmodule;\n",
       "    if (typeof exports !== 'undefined') savedexports = exports;\n",
       "    else exports = {}\n",
       "    if (typeof module !== 'undefined') savedmodule = module;\n",
       "    else module = {}\n",
       "\n",
       "    var tag = document.createElement('script');\n",
       "    tag.src = uri;\n",
       "    tag.async = true;\n",
       "    tag.onload = () => {\n",
       "        exports = savedexports;\n",
       "        module = savedmodule;\n",
       "        resolve();\n",
       "    };\n",
       "  var firstScriptTag = document.getElementsByTagName('script')[0];\n",
       "  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n",
       "});\n",
       "};\n",
       "\n",
       "if(typeof $3Dmolpromise === 'undefined') {\n",
       "$3Dmolpromise = null;\n",
       "  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.4.2/3Dmol-min.js');\n",
       "}\n",
       "\n",
       "var viewer_1733156380661815 = null;\n",
       "var warn = document.getElementById(\"3dmolwarning_1733156380661815\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_1733156380661815 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_1733156380661815\"),{backgroundColor:\"white\"});\n",
       "viewer_1733156380661815.zoomTo();\n",
       "\tviewer_1733156380661815.addModel(\"13\\n\\nC      -1.030400000000000     -0.835813000000000      0.239829000000000\\nC      -0.319656000000000      0.499175000000000      0.037587000000000\\nO       0.987421000000000      0.495891000000000      0.564261000000000\\nC      -1.146373000000000      1.653095000000000      0.639696000000000\\nO      -2.359181000000000      1.861751000000000     -0.038992000000000\\nH      -2.058059000000000     -0.756925000000000     -0.105921000000000\\nH      -0.525287000000000     -1.624326000000000     -0.314192000000000\\nH      -1.039190000000000     -1.098013000000000      1.297486000000000\\nH      -0.186455000000000      0.686960000000000     -1.035423000000000\\nH       0.945541000000000      0.230758000000000      1.489330000000000\\nH      -1.423741000000000      1.417438000000000      1.671008000000000\\nH      -0.531384000000000      2.564328000000000      0.642190000000000\\nH      -2.167113000000000      2.087452000000000     -0.956222000000000\\n\");\n",
       "\tviewer_1733156380661815.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"radius\": 0.25}});\n",
       "\tviewer_1733156380661815.zoomTo();\n",
       "viewer_1733156380661815.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "ttopt = ttconf_optimizer(\n",
    "    initial_molecule,\n",
    "    charge=0,\n",
    "    solvent=None,\n",
    "    method=\"GFN2-xTB\",\n",
    "    ensemble_optimization=True,\n",
    "    set_rotatable_bonds={(0, 1): np.linspace(0, 360, 12, endpoint=False)},\n",
    ")\n",
    "\n",
    "results = ttopt.optimize()\n",
    "one_dihedral_xyz, energy_one_dihedral = results.minimum_energy_xyz()\n",
    "one_dihedral = molecularSystem(one_dihedral_xyz)\n",
    "print(f\"{energy_one_dihedral = }\")\n",
    "plot_3D_molecule(one_dihedral_xyz).show()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "4e9f9a39",
   "metadata": {},
   "source": [
    "### Ring systems\n",
    "At the moment, only 5- and 6-rings can be optimized with TTconf as we implemented a different way of treating rings.\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "08e74735",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_1733156380682886\"  style=\"position: relative; width: 300px; height: 300px;\">\n        <p id=\"3dmolwarning_1733156380682886\" style=\"background-color:#ffcccc;color:black\">3Dmol.js failed to load for some reason.  Please check your browser console for error messages.<br></p>\n        </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n  return new Promise((resolve, reject) => {\n    //this is to ignore the existence of requirejs amd\n    var savedexports, savedmodule;\n    if (typeof exports !== 'undefined') savedexports = exports;\n    else exports = {}\n    if (typeof module !== 'undefined') savedmodule = module;\n    else module = {}\n\n    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\n        exports = savedexports;\n        module = savedmodule;\n        resolve();\n    };\n  var firstScriptTag = document.getElementsByTagName('script')[0];\n  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.4.2/3Dmol-min.js');\n}\n\nvar viewer_1733156380682886 = null;\nvar warn = document.getElementById(\"3dmolwarning_1733156380682886\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_1733156380682886 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_1733156380682886\"),{backgroundColor:\"white\"});\nviewer_1733156380682886.zoomTo();\n\tviewer_1733156380682886.addModel(\"23\\n\\nO      -0.176086558711500      1.100324302218000     -0.392163023985194\\nC      -1.434142353020463      1.501730668079031      0.155631017908230\\nC      -2.401647182841296      0.341651794562253      0.386386168736036\\nC      -2.135966249141036     -0.791463246159911     -0.590929920751260\\nC      -0.681507878867899     -1.258000178292057     -0.512913558839465\\nC       0.248994639013366     -0.182326403375325      0.064409938661482\\nC       1.697178506175519     -0.421302716796831     -0.366974134773122\\nC       2.648389863583983      0.613221852792694      0.222990984502006\\nO       3.989803324947500      0.297735638835942     -0.136762901872556\\nH      -1.870774366745541      2.217141859992372     -0.549296301085939\\nH      -1.255209462021680      2.040905131724993      1.092368396230033\\nH      -3.436694948458987      0.693177787910406      0.315858320202654\\nH      -2.273216426725503     -0.036045100162514      1.408862209925741\\nH      -2.348109585773395     -0.441236851214957     -1.608995177619549\\nH      -2.811384793970890     -1.632867076314938     -0.401100028632037\\nH      -0.605133664453697     -2.163289660054259      0.101507257819706\\nH      -0.364492453834228     -1.546298297204022     -1.523029973030901\\nH       0.203724536473355     -0.199181642687195      1.161825350670697\\nH       2.018083019066114     -1.427783229617668     -0.071458739560176\\nH       1.782337236939646     -0.378648829738407     -1.460506029107783\\nH       2.583922060108599      0.636632522748395      1.315602874949211\\nH       2.428047561324711      1.615919932589621     -0.155449505515664\\nH       4.193885176933431     -0.579998259835536      0.227060369362197\\n\");\n\tviewer_1733156380682886.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"radius\": 0.25}});\n\tviewer_1733156380682886.zoomTo();\nviewer_1733156380682886.render();\n});\n</script>",
      "text/html": [
       "<div id=\"3dmolviewer_1733156380682886\"  style=\"position: relative; width: 300px; height: 300px;\">\n",
       "        <p id=\"3dmolwarning_1733156380682886\" style=\"background-color:#ffcccc;color:black\">3Dmol.js failed to load for some reason.  Please check your browser console for error messages.<br></p>\n",
       "        </div>\n",
       "<script>\n",
       "\n",
       "var loadScriptAsync = function(uri){\n",
       "  return new Promise((resolve, reject) => {\n",
       "    //this is to ignore the existence of requirejs amd\n",
       "    var savedexports, savedmodule;\n",
       "    if (typeof exports !== 'undefined') savedexports = exports;\n",
       "    else exports = {}\n",
       "    if (typeof module !== 'undefined') savedmodule = module;\n",
       "    else module = {}\n",
       "\n",
       "    var tag = document.createElement('script');\n",
       "    tag.src = uri;\n",
       "    tag.async = true;\n",
       "    tag.onload = () => {\n",
       "        exports = savedexports;\n",
       "        module = savedmodule;\n",
       "        resolve();\n",
       "    };\n",
       "  var firstScriptTag = document.getElementsByTagName('script')[0];\n",
       "  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n",
       "});\n",
       "};\n",
       "\n",
       "if(typeof $3Dmolpromise === 'undefined') {\n",
       "$3Dmolpromise = null;\n",
       "  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.4.2/3Dmol-min.js');\n",
       "}\n",
       "\n",
       "var viewer_1733156380682886 = null;\n",
       "var warn = document.getElementById(\"3dmolwarning_1733156380682886\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_1733156380682886 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_1733156380682886\"),{backgroundColor:\"white\"});\n",
       "viewer_1733156380682886.zoomTo();\n",
       "\tviewer_1733156380682886.addModel(\"23\\n\\nO      -0.176086558711500      1.100324302218000     -0.392163023985194\\nC      -1.434142353020463      1.501730668079031      0.155631017908230\\nC      -2.401647182841296      0.341651794562253      0.386386168736036\\nC      -2.135966249141036     -0.791463246159911     -0.590929920751260\\nC      -0.681507878867899     -1.258000178292057     -0.512913558839465\\nC       0.248994639013366     -0.182326403375325      0.064409938661482\\nC       1.697178506175519     -0.421302716796831     -0.366974134773122\\nC       2.648389863583983      0.613221852792694      0.222990984502006\\nO       3.989803324947500      0.297735638835942     -0.136762901872556\\nH      -1.870774366745541      2.217141859992372     -0.549296301085939\\nH      -1.255209462021680      2.040905131724993      1.092368396230033\\nH      -3.436694948458987      0.693177787910406      0.315858320202654\\nH      -2.273216426725503     -0.036045100162514      1.408862209925741\\nH      -2.348109585773395     -0.441236851214957     -1.608995177619549\\nH      -2.811384793970890     -1.632867076314938     -0.401100028632037\\nH      -0.605133664453697     -2.163289660054259      0.101507257819706\\nH      -0.364492453834228     -1.546298297204022     -1.523029973030901\\nH       0.203724536473355     -0.199181642687195      1.161825350670697\\nH       2.018083019066114     -1.427783229617668     -0.071458739560176\\nH       1.782337236939646     -0.378648829738407     -1.460506029107783\\nH       2.583922060108599      0.636632522748395      1.315602874949211\\nH       2.428047561324711      1.615919932589621     -0.155449505515664\\nH       4.193885176933431     -0.579998259835536      0.227060369362197\\n\");\n",
       "\tviewer_1733156380682886.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"radius\": 0.25}});\n",
       "\tviewer_1733156380682886.zoomTo();\n",
       "viewer_1733156380682886.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "      sweep | index |   Objective  | Runtime\n",
      "     -----------------------------------------------\n",
      "          1 |     4 |  -823.571253 | 0:00:02.276078\n",
      "          1 |     3 |  -823.597379 | 0:00:06.952778\n",
      "          1 |     2 |  -823.598813 | 0:00:10.225388\n",
      "          1 |     1 |  -823.649913 | 0:00:11.172686\n",
      "          2 |     1 |  -823.649913 | 0:00:11.173265\n",
      "          2 |     2 |  -823.649955 | 0:00:12.806396\n",
      "          2 |     3 |  -823.749278 | 0:00:16.092978\n",
      "          2 |     4 |  -823.749278 | 0:00:17.347438\n",
      "energy_best_conformer = -823.7492781160647\n"
     ]
    },
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_1733156398121651\"  style=\"position: relative; width: 300px; height: 300px;\">\n        <p id=\"3dmolwarning_1733156398121651\" style=\"background-color:#ffcccc;color:black\">3Dmol.js failed to load for some reason.  Please check your browser console for error messages.<br></p>\n        </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n  return new Promise((resolve, reject) => {\n    //this is to ignore the existence of requirejs amd\n    var savedexports, savedmodule;\n    if (typeof exports !== 'undefined') savedexports = exports;\n    else exports = {}\n    if (typeof module !== 'undefined') savedmodule = module;\n    else module = {}\n\n    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\n        exports = savedexports;\n        module = savedmodule;\n        resolve();\n    };\n  var firstScriptTag = document.getElementsByTagName('script')[0];\n  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.4.2/3Dmol-min.js');\n}\n\nvar viewer_1733156398121651 = null;\nvar warn = document.getElementById(\"3dmolwarning_1733156398121651\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_1733156398121651 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_1733156398121651\"),{backgroundColor:\"white\"});\nviewer_1733156398121651.zoomTo();\n\tviewer_1733156398121651.addModel(\"23\\n\\nO      -0.173388000000000      1.189376000000000     -0.180891000000000\\nC      -1.530985000000000      1.458950000000000      0.079283000000000\\nC      -2.418123000000000      0.247478000000000     -0.202891000000000\\nC      -1.928622000000000     -0.937817000000000      0.624910000000000\\nC      -0.443976000000000     -1.163716000000000      0.344464000000000\\nC       0.334821000000000      0.126970000000000      0.616127000000000\\nC       1.823701000000000     -0.028333000000000      0.302600000000000\\nC       2.627322000000000      1.218183000000000      0.683814000000000\\nO       2.397353000000000      2.298836000000000     -0.178586000000000\\nH      -1.792994000000000      2.299558000000000     -0.565322000000000\\nH      -1.655309000000000      1.769768000000000      1.127412000000000\\nH      -2.361394000000000      0.002285000000000     -1.263912000000000\\nH      -3.451587000000000      0.492817000000000      0.042870000000000\\nH      -2.498069000000000     -1.835752000000000      0.379153000000000\\nH      -2.071677000000000     -0.726240000000000      1.687380000000000\\nH      -0.052361000000000     -1.967771000000000      0.965269000000000\\nH      -0.308013000000000     -1.439489000000000     -0.703589000000000\\nH       0.211523000000000      0.397909000000000      1.680765000000000\\nH       2.208769000000000     -0.890431000000000      0.848369000000000\\nH       1.942328000000000     -0.206678000000000     -0.767186000000000\\nH       3.698430000000000      1.004666000000000      0.624952000000000\\nH       2.389848000000000      1.499141000000000      1.723293000000000\\nH       1.439974000000000      2.343866000000000     -0.328574000000000\\n\");\n\tviewer_1733156398121651.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"radius\": 0.25}});\n\tviewer_1733156398121651.zoomTo();\nviewer_1733156398121651.render();\n});\n</script>",
      "text/html": [
       "<div id=\"3dmolviewer_1733156398121651\"  style=\"position: relative; width: 300px; height: 300px;\">\n",
       "        <p id=\"3dmolwarning_1733156398121651\" style=\"background-color:#ffcccc;color:black\">3Dmol.js failed to load for some reason.  Please check your browser console for error messages.<br></p>\n",
       "        </div>\n",
       "<script>\n",
       "\n",
       "var loadScriptAsync = function(uri){\n",
       "  return new Promise((resolve, reject) => {\n",
       "    //this is to ignore the existence of requirejs amd\n",
       "    var savedexports, savedmodule;\n",
       "    if (typeof exports !== 'undefined') savedexports = exports;\n",
       "    else exports = {}\n",
       "    if (typeof module !== 'undefined') savedmodule = module;\n",
       "    else module = {}\n",
       "\n",
       "    var tag = document.createElement('script');\n",
       "    tag.src = uri;\n",
       "    tag.async = true;\n",
       "    tag.onload = () => {\n",
       "        exports = savedexports;\n",
       "        module = savedmodule;\n",
       "        resolve();\n",
       "    };\n",
       "  var firstScriptTag = document.getElementsByTagName('script')[0];\n",
       "  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n",
       "});\n",
       "};\n",
       "\n",
       "if(typeof $3Dmolpromise === 'undefined') {\n",
       "$3Dmolpromise = null;\n",
       "  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.4.2/3Dmol-min.js');\n",
       "}\n",
       "\n",
       "var viewer_1733156398121651 = null;\n",
       "var warn = document.getElementById(\"3dmolwarning_1733156398121651\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_1733156398121651 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_1733156398121651\"),{backgroundColor:\"white\"});\n",
       "viewer_1733156398121651.zoomTo();\n",
       "\tviewer_1733156398121651.addModel(\"23\\n\\nO      -0.173388000000000      1.189376000000000     -0.180891000000000\\nC      -1.530985000000000      1.458950000000000      0.079283000000000\\nC      -2.418123000000000      0.247478000000000     -0.202891000000000\\nC      -1.928622000000000     -0.937817000000000      0.624910000000000\\nC      -0.443976000000000     -1.163716000000000      0.344464000000000\\nC       0.334821000000000      0.126970000000000      0.616127000000000\\nC       1.823701000000000     -0.028333000000000      0.302600000000000\\nC       2.627322000000000      1.218183000000000      0.683814000000000\\nO       2.397353000000000      2.298836000000000     -0.178586000000000\\nH      -1.792994000000000      2.299558000000000     -0.565322000000000\\nH      -1.655309000000000      1.769768000000000      1.127412000000000\\nH      -2.361394000000000      0.002285000000000     -1.263912000000000\\nH      -3.451587000000000      0.492817000000000      0.042870000000000\\nH      -2.498069000000000     -1.835752000000000      0.379153000000000\\nH      -2.071677000000000     -0.726240000000000      1.687380000000000\\nH      -0.052361000000000     -1.967771000000000      0.965269000000000\\nH      -0.308013000000000     -1.439489000000000     -0.703589000000000\\nH       0.211523000000000      0.397909000000000      1.680765000000000\\nH       2.208769000000000     -0.890431000000000      0.848369000000000\\nH       1.942328000000000     -0.206678000000000     -0.767186000000000\\nH       3.698430000000000      1.004666000000000      0.624952000000000\\nH       2.389848000000000      1.499141000000000      1.723293000000000\\nH       1.439974000000000      2.343866000000000     -0.328574000000000\\n\");\n",
       "\tviewer_1733156398121651.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"radius\": 0.25}});\n",
       "\tviewer_1733156398121651.zoomTo();\n",
       "viewer_1733156398121651.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "from tqchem.viewer import plot_3D_molecule\n",
    "\n",
    "initial_molecule = molecularSystem(\"O1CCCCC1CCO\")\n",
    "plot_3D_molecule(initial_molecule.ase).show()\n",
    "\n",
    "ttopt = ttconf_optimizer(\n",
    "    initial_molecule,\n",
    "    filter_type=\"energy\",\n",
    "    charge=0,\n",
    "    solvent=None,\n",
    "    method=\"GFN2-xTB\",\n",
    "    ensemble_optimization=True,\n",
    ")\n",
    "\n",
    "results = ttopt.optimize()\n",
    "best_conformer_xyz, energy_best_conformer = results.minimum_energy_xyz()\n",
    "best_conformer = molecularSystem(best_conformer_xyz)\n",
    "\n",
    "print(f\"{energy_best_conformer = }\")\n",
    "plot_3D_molecule(best_conformer_xyz).show()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "e6fd5338",
   "metadata": {},
   "source": [
    "For bigger rings like a 7-ring the optimization with default parameters will fail."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "c6da4deb",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_1733156398140075\"  style=\"position: relative; width: 300px; height: 300px;\">\n        <p id=\"3dmolwarning_1733156398140075\" style=\"background-color:#ffcccc;color:black\">3Dmol.js failed to load for some reason.  Please check your browser console for error messages.<br></p>\n        </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n  return new Promise((resolve, reject) => {\n    //this is to ignore the existence of requirejs amd\n    var savedexports, savedmodule;\n    if (typeof exports !== 'undefined') savedexports = exports;\n    else exports = {}\n    if (typeof module !== 'undefined') savedmodule = module;\n    else module = {}\n\n    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\n        exports = savedexports;\n        module = savedmodule;\n        resolve();\n    };\n  var firstScriptTag = document.getElementsByTagName('script')[0];\n  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.4.2/3Dmol-min.js');\n}\n\nvar viewer_1733156398140075 = null;\nvar warn = document.getElementById(\"3dmolwarning_1733156398140075\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_1733156398140075 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_1733156398140075\"),{backgroundColor:\"white\"});\nviewer_1733156398140075.zoomTo();\n\tviewer_1733156398140075.addModel(\"27\\n\\nO      -1.856027963878452      1.457653622138118      0.917351856907440\\nC      -2.065665546998844      1.384831202801528     -0.485672408060689\\nC      -0.862519761886790      0.779692010470123     -1.220622680914357\\nC       0.236644374497412      0.190971252082198     -0.314037226473139\\nC       1.486259728637088     -0.137727514234208     -1.167253914590316\\nC       2.690508645935316     -0.686220672887389     -0.394366883203985\\nN       3.161590262567088      0.245041756430311      0.621620886905828\\nC      -0.235487067803247     -1.040012851012573      0.485044133078684\\nC      -1.692801901354066     -1.033205571397716      0.943091597692770\\nC      -2.147241217072821      0.255054328556829      1.623527565581338\\nH      -2.993850258285951      0.847272401123487     -0.714033403281171\\nH      -2.214759584457656      2.410460597309858     -0.841823286589050\\nH      -0.423642683069197      1.573136760359873     -1.840388297452385\\nH      -1.217604200799129      0.024936385981293     -1.933916251380989\\nH       0.527966113406047      0.971100494309967      0.401815341384605\\nH       1.799147611442700      0.768049083908002     -1.703878653797027\\nH       1.212544313165895     -0.869417877893350     -1.938688044194670\\nH       2.443701604376802     -1.642874893885889      0.076667032705608\\nH       3.504809751556403     -0.880469015556339     -1.101627537741467\\nH       4.022433088794702     -0.108050664275034      1.036456138468484\\nH       3.392937658465673      1.139415106890612      0.191510980762468\\nH       0.405931029176077     -1.149995646902135      1.368698038078572\\nH      -0.085858358664939     -1.947831022923940     -0.113764671541504\\nH      -1.857851182082537     -1.874504255284797      1.627238875451464\\nH      -2.331282915931022     -1.233090690324819      0.073809036376389\\nH      -3.228756856579194      0.215723939556482      1.796948438163854\\nH      -1.671124683157365      0.340061734659395      2.606293337663166\\n\");\n\tviewer_1733156398140075.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"radius\": 0.25}});\n\tviewer_1733156398140075.zoomTo();\nviewer_1733156398140075.render();\n});\n</script>",
      "text/html": [
       "<div id=\"3dmolviewer_1733156398140075\"  style=\"position: relative; width: 300px; height: 300px;\">\n",
       "        <p id=\"3dmolwarning_1733156398140075\" style=\"background-color:#ffcccc;color:black\">3Dmol.js failed to load for some reason.  Please check your browser console for error messages.<br></p>\n",
       "        </div>\n",
       "<script>\n",
       "\n",
       "var loadScriptAsync = function(uri){\n",
       "  return new Promise((resolve, reject) => {\n",
       "    //this is to ignore the existence of requirejs amd\n",
       "    var savedexports, savedmodule;\n",
       "    if (typeof exports !== 'undefined') savedexports = exports;\n",
       "    else exports = {}\n",
       "    if (typeof module !== 'undefined') savedmodule = module;\n",
       "    else module = {}\n",
       "\n",
       "    var tag = document.createElement('script');\n",
       "    tag.src = uri;\n",
       "    tag.async = true;\n",
       "    tag.onload = () => {\n",
       "        exports = savedexports;\n",
       "        module = savedmodule;\n",
       "        resolve();\n",
       "    };\n",
       "  var firstScriptTag = document.getElementsByTagName('script')[0];\n",
       "  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n",
       "});\n",
       "};\n",
       "\n",
       "if(typeof $3Dmolpromise === 'undefined') {\n",
       "$3Dmolpromise = null;\n",
       "  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.4.2/3Dmol-min.js');\n",
       "}\n",
       "\n",
       "var viewer_1733156398140075 = null;\n",
       "var warn = document.getElementById(\"3dmolwarning_1733156398140075\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_1733156398140075 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_1733156398140075\"),{backgroundColor:\"white\"});\n",
       "viewer_1733156398140075.zoomTo();\n",
       "\tviewer_1733156398140075.addModel(\"27\\n\\nO      -1.856027963878452      1.457653622138118      0.917351856907440\\nC      -2.065665546998844      1.384831202801528     -0.485672408060689\\nC      -0.862519761886790      0.779692010470123     -1.220622680914357\\nC       0.236644374497412      0.190971252082198     -0.314037226473139\\nC       1.486259728637088     -0.137727514234208     -1.167253914590316\\nC       2.690508645935316     -0.686220672887389     -0.394366883203985\\nN       3.161590262567088      0.245041756430311      0.621620886905828\\nC      -0.235487067803247     -1.040012851012573      0.485044133078684\\nC      -1.692801901354066     -1.033205571397716      0.943091597692770\\nC      -2.147241217072821      0.255054328556829      1.623527565581338\\nH      -2.993850258285951      0.847272401123487     -0.714033403281171\\nH      -2.214759584457656      2.410460597309858     -0.841823286589050\\nH      -0.423642683069197      1.573136760359873     -1.840388297452385\\nH      -1.217604200799129      0.024936385981293     -1.933916251380989\\nH       0.527966113406047      0.971100494309967      0.401815341384605\\nH       1.799147611442700      0.768049083908002     -1.703878653797027\\nH       1.212544313165895     -0.869417877893350     -1.938688044194670\\nH       2.443701604376802     -1.642874893885889      0.076667032705608\\nH       3.504809751556403     -0.880469015556339     -1.101627537741467\\nH       4.022433088794702     -0.108050664275034      1.036456138468484\\nH       3.392937658465673      1.139415106890612      0.191510980762468\\nH       0.405931029176077     -1.149995646902135      1.368698038078572\\nH      -0.085858358664939     -1.947831022923940     -0.113764671541504\\nH      -1.857851182082537     -1.874504255284797      1.627238875451464\\nH      -2.331282915931022     -1.233090690324819      0.073809036376389\\nH      -3.228756856579194      0.215723939556482      1.796948438163854\\nH      -1.671124683157365      0.340061734659395      2.606293337663166\\n\");\n",
       "\tviewer_1733156398140075.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"radius\": 0.25}});\n",
       "\tviewer_1733156398140075.zoomTo();\n",
       "viewer_1733156398140075.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Impossible to run calculations for 7-ring with default settings.\n"
     ]
    }
   ],
   "source": [
    "initial_molecule = molecularSystem(\"O1CCC(CCN)CCC1\")\n",
    "plot_3D_molecule(initial_molecule.ase).show()\n",
    "\n",
    "try:\n",
    "    ttopt = ttconf_optimizer(initial_molecule)\n",
    "except Exception:\n",
    "    print(\"Impossible to run calculations for 7-ring with default settings.\")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "def15894",
   "metadata": {},
   "source": [
    "It is, however, possible to avoid the separate treatment of rings by setting `single_batframe=True`"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "17c16a68",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "      sweep | index |   Objective  | Runtime\n",
      "     -----------------------------------------------\n",
      "          1 |     3 |    -8.432938 | 0:00:01.895418\n",
      "          1 |     2 |   -14.969960 | 0:00:04.820821\n",
      "          1 |     1 |   -16.708092 | 0:00:06.691786\n",
      "          2 |     1 |   -16.708092 | 0:00:06.692577\n",
      "          2 |     2 |   -16.716360 | 0:00:08.269578\n",
      "          2 |     3 |   -19.317325 | 0:00:09.802838\n",
      "energy_best_conformer = -892.0589298575549\n"
     ]
    },
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_1733156408293389\"  style=\"position: relative; width: 300px; height: 300px;\">\n        <p id=\"3dmolwarning_1733156408293389\" style=\"background-color:#ffcccc;color:black\">3Dmol.js failed to load for some reason.  Please check your browser console for error messages.<br></p>\n        </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n  return new Promise((resolve, reject) => {\n    //this is to ignore the existence of requirejs amd\n    var savedexports, savedmodule;\n    if (typeof exports !== 'undefined') savedexports = exports;\n    else exports = {}\n    if (typeof module !== 'undefined') savedmodule = module;\n    else module = {}\n\n    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\n        exports = savedexports;\n        module = savedmodule;\n        resolve();\n    };\n  var firstScriptTag = document.getElementsByTagName('script')[0];\n  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.4.2/3Dmol-min.js');\n}\n\nvar viewer_1733156408293389 = null;\nvar warn = document.getElementById(\"3dmolwarning_1733156408293389\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_1733156408293389 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_1733156408293389\"),{backgroundColor:\"white\"});\nviewer_1733156408293389.zoomTo();\n\tviewer_1733156408293389.addModel(\"27\\n\\nO      -2.608923319011078      1.281690180674118     -0.321038605711095\\nC      -1.259631705275986      1.678069416926849     -0.505720083092568\\nC      -0.247629034068461      1.009414820530881      0.422224243093367\\nC       0.324244506583951     -0.294037432563847     -0.167372649454410\\nC       1.522140101863207     -0.824647024961341      0.660291771454664\\nC       2.748064202791122      0.089574605366458      0.757890943411218\\nN       3.316253591754784      0.398164000727231     -0.547861749984013\\nC      -0.722237826223759     -1.419498082262922     -0.273655969184712\\nC      -2.023717593136981     -1.046788319329804     -0.983766772263398\\nC      -2.879830718175349     -0.100967907719598     -0.150324878622349\\nH      -1.242087392258486      2.757485292432342     -0.316276962262136\\nH      -0.987537447277371      1.554191242956114     -1.560064931779869\\nH       0.572356998569946      1.722548599775931      0.556368424743504\\nH      -0.683241566472900      0.824137412789133      1.410773788074961\\nH       0.677383825791910     -0.084997635387829     -1.185486889946312\\nH       1.181749166119096     -1.044534646350486      1.680826719136565\\nH       1.846818192139873     -1.784139014365405      0.234887107585118\\nH       2.508627496938344      1.016292274285784      1.288112234880511\\nH       3.512899457276237     -0.421254757978785      1.353937339470443\\nH       2.670361926680838      0.977718962778858     -1.081007574385836\\nH       4.158688663832384      0.959113449623782     -0.424384938216618\\nH      -0.958556861930493     -1.801683326542323      0.728223344787305\\nH      -0.270894059347313     -2.259341023788494     -0.818408868772172\\nH      -1.816505990919736     -0.633179616318066     -1.976548336274653\\nH      -2.588832175903655     -1.975613893592101     -1.130581651935329\\nH      -2.820395471825538     -0.341422876256505      0.917329742825386\\nH      -3.929566968514353     -0.236294701450166     -0.434046027542997\\n\");\n\tviewer_1733156408293389.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"radius\": 0.25}});\n\tviewer_1733156408293389.zoomTo();\nviewer_1733156408293389.render();\n});\n</script>",
      "text/html": [
       "<div id=\"3dmolviewer_1733156408293389\"  style=\"position: relative; width: 300px; height: 300px;\">\n",
       "        <p id=\"3dmolwarning_1733156408293389\" style=\"background-color:#ffcccc;color:black\">3Dmol.js failed to load for some reason.  Please check your browser console for error messages.<br></p>\n",
       "        </div>\n",
       "<script>\n",
       "\n",
       "var loadScriptAsync = function(uri){\n",
       "  return new Promise((resolve, reject) => {\n",
       "    //this is to ignore the existence of requirejs amd\n",
       "    var savedexports, savedmodule;\n",
       "    if (typeof exports !== 'undefined') savedexports = exports;\n",
       "    else exports = {}\n",
       "    if (typeof module !== 'undefined') savedmodule = module;\n",
       "    else module = {}\n",
       "\n",
       "    var tag = document.createElement('script');\n",
       "    tag.src = uri;\n",
       "    tag.async = true;\n",
       "    tag.onload = () => {\n",
       "        exports = savedexports;\n",
       "        module = savedmodule;\n",
       "        resolve();\n",
       "    };\n",
       "  var firstScriptTag = document.getElementsByTagName('script')[0];\n",
       "  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n",
       "});\n",
       "};\n",
       "\n",
       "if(typeof $3Dmolpromise === 'undefined') {\n",
       "$3Dmolpromise = null;\n",
       "  $3Dmolpromise = loadScriptAsync('https://cdnjs.cloudflare.com/ajax/libs/3Dmol/2.4.2/3Dmol-min.js');\n",
       "}\n",
       "\n",
       "var viewer_1733156408293389 = null;\n",
       "var warn = document.getElementById(\"3dmolwarning_1733156408293389\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_1733156408293389 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_1733156408293389\"),{backgroundColor:\"white\"});\n",
       "viewer_1733156408293389.zoomTo();\n",
       "\tviewer_1733156408293389.addModel(\"27\\n\\nO      -2.608923319011078      1.281690180674118     -0.321038605711095\\nC      -1.259631705275986      1.678069416926849     -0.505720083092568\\nC      -0.247629034068461      1.009414820530881      0.422224243093367\\nC       0.324244506583951     -0.294037432563847     -0.167372649454410\\nC       1.522140101863207     -0.824647024961341      0.660291771454664\\nC       2.748064202791122      0.089574605366458      0.757890943411218\\nN       3.316253591754784      0.398164000727231     -0.547861749984013\\nC      -0.722237826223759     -1.419498082262922     -0.273655969184712\\nC      -2.023717593136981     -1.046788319329804     -0.983766772263398\\nC      -2.879830718175349     -0.100967907719598     -0.150324878622349\\nH      -1.242087392258486      2.757485292432342     -0.316276962262136\\nH      -0.987537447277371      1.554191242956114     -1.560064931779869\\nH       0.572356998569946      1.722548599775931      0.556368424743504\\nH      -0.683241566472900      0.824137412789133      1.410773788074961\\nH       0.677383825791910     -0.084997635387829     -1.185486889946312\\nH       1.181749166119096     -1.044534646350486      1.680826719136565\\nH       1.846818192139873     -1.784139014365405      0.234887107585118\\nH       2.508627496938344      1.016292274285784      1.288112234880511\\nH       3.512899457276237     -0.421254757978785      1.353937339470443\\nH       2.670361926680838      0.977718962778858     -1.081007574385836\\nH       4.158688663832384      0.959113449623782     -0.424384938216618\\nH      -0.958556861930493     -1.801683326542323      0.728223344787305\\nH      -0.270894059347313     -2.259341023788494     -0.818408868772172\\nH      -1.816505990919736     -0.633179616318066     -1.976548336274653\\nH      -2.588832175903655     -1.975613893592101     -1.130581651935329\\nH      -2.820395471825538     -0.341422876256505      0.917329742825386\\nH      -3.929566968514353     -0.236294701450166     -0.434046027542997\\n\");\n",
       "\tviewer_1733156408293389.setStyle({\"stick\": {\"radius\": 0.2}, \"sphere\": {\"radius\": 0.25}});\n",
       "\tviewer_1733156408293389.zoomTo();\n",
       "viewer_1733156408293389.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "initial_molecule = molecularSystem(\"O1CCC(CCN)CCC1\", single_batframe=True)\n",
    "\n",
    "ttopt = ttconf_optimizer(\n",
    "    initial_molecule,\n",
    "    charge=0,\n",
    "    filter_type=\"boltzmann energy difference\",\n",
    "    solvent=None,\n",
    "    method=\"GFN2-xTB\",\n",
    "    ensemble_optimization=True,\n",
    ")\n",
    "\n",
    "results = ttopt.optimize()\n",
    "best_conformer_xyz, energy_best_conformer = results.minimum_energy_xyz()\n",
    "best_conformer = molecularSystem(best_conformer_xyz)\n",
    "\n",
    "print(f\"{energy_best_conformer = }\")\n",
    "plot_3D_molecule(initial_molecule.ase).show()"
   ]
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "tqchem",
   "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": "3.12.7"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 5
}