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   "source": [
    "# Beta expanded ensemble\n",
    "\n",
    "Example expanded ensemble simulation inverse temperature."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "# Usage: /Users/user/feasst/build/bin/fst < file.txt\n",
      "FEASST version 0.25.13\n",
      "MonteCarlo\n",
      "Configuration cubic_side_length=8 particle_type=fluid:/feasst/particle/lj_new.txt\n",
      "Potential Model=LennardJones\n",
      "Potential VisitModel=LongRangeCorrections\n",
      "ThermoParams beta=1.2 chemical_potential=1\n",
      "FlatHistogram Bias=WLTM Macrostate=MacrostateBeta collect_flatness=18 max=1.2 min=0.8 min_flatness=22 min_sweeps=10 width=0.09999999999999998\n",
      "TrialTranslate tunable_param=1\n",
      "TrialAdd particle_type=fluid\n",
      "Run until_num_particles=10\n",
      "# Initializing random number generator with seed: 1749408494\n",
      "Remove name=TrialAdd\n",
      "TrialBeta fixed_beta_change=0.09999999999999998\n",
      "Log output_file=lj_bet.csv trials_per_write=1e4\n",
      "Movie output_file=lj_bet.xyz trials_per_write=1e4\n",
      "CheckEnergy trials_per_update=1e4\n",
      "Tune\n",
      "CriteriaUpdater trials_per_update=1e4\n",
      "CriteriaWriter output_file=lj_bet_crit.csv output_file_append_phase=true trials_per_write=1e4\n",
      "Energy multistate=true output_file=lj_bet_energy.csv output_file_append_phase=true trials_per_write=1e4\n",
      "Run num_trials=1e6\n",
      " \n",
      " exit: 0\n"
     ]
    }
   ],
   "source": [
    "params = {\"beta_min\": 0.8, \"beta_max\": 1.2}\n",
    "beta_num = 5\n",
    "params[\"delta_beta\"] = (params[\"beta_max\"] - params[\"beta_min\"])/(beta_num-1)\n",
    "\n",
    "script=\"\"\"\n",
    "MonteCarlo\n",
    "Configuration cubic_side_length=8 particle_type=fluid:/feasst/particle/lj_new.txt\n",
    "Potential Model=LennardJones\n",
    "Potential VisitModel=LongRangeCorrections\n",
    "ThermoParams beta=1.2 chemical_potential=1\n",
    "FlatHistogram Macrostate=MacrostateBeta width={delta_beta} max={beta_max} min={beta_min} \\\n",
    "    Bias=WLTM collect_flatness=18 min_flatness=22 min_sweeps=10\n",
    "TrialTranslate tunable_param=1\n",
    "TrialAdd particle_type=fluid\n",
    "Run until_num_particles=10\n",
    "Remove name=TrialAdd\n",
    "TrialBeta fixed_beta_change={delta_beta}\n",
    "Let [write]=trials_per_write=1e4 output_file=lj_bet\n",
    "Log [write].csv\n",
    "Movie [write].xyz\n",
    "CheckEnergy trials_per_update=1e4\n",
    "Tune\n",
    "CriteriaUpdater trials_per_update=1e4\n",
    "CriteriaWriter [write]_crit.csv output_file_append_phase=true\n",
    "Energy [write]_energy.csv output_file_append_phase=true multistate=true\n",
    "Run num_trials=1e6\n",
    "\"\"\".format(**params)\n",
    "\n",
    "with open('script.txt', 'w') as file: file.write(script)\n",
    "import subprocess\n",
    "syscode = subprocess.call(\"../../../build/bin/fst < script.txt > script.log\", shell=True, executable='/bin/bash')\n",
    "with open('script.log', 'r') as file: print(file.read(), '\\n', 'exit:', syscode)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Did this tutorial work as expected? Did you find any inconsistencies or have any comments? Please [contact](../../../CONTACT.rst) us. Any feedback is appreciated!"
   ]
  }
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