{
 "cells": [
  {
   "cell_type": "markdown",
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   "source": [
    "# Slab, cylindrical, spherical and mixed confinement"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "# Usage: /home/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",
      "Potential Model=ModelHardShape shape_file=slab.txt\n",
      "ThermoParams beta=1.5 chemical_potential=1\n",
      "Metropolis\n",
      "TrialTranslate tunable_param=2\n",
      "TrialAdd particle_type=fluid\n",
      "Run until_num_particles=50\n",
      "# Initializing random number generator with seed: 1749480625\n",
      "Remove name=TrialAdd\n",
      "Log output_file=slab.log trials_per_write=1e4\n",
      "Movie output_file=slab.xyz trials_per_write=1e4\n",
      "CheckEnergy trials_per_update=1e4\n",
      "Tune\n",
      "Run num_trials=1e5\n",
      " \n",
      " exit: 0\n",
      "# Usage: /home/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",
      "Potential Model=ModelHardShape shape_file=cylinder.txt\n",
      "ThermoParams beta=1.5 chemical_potential=1\n",
      "Metropolis\n",
      "TrialTranslate tunable_param=2\n",
      "TrialAdd particle_type=fluid\n",
      "Run until_num_particles=50\n",
      "# Initializing random number generator with seed: 1749480626\n",
      "Remove name=TrialAdd\n",
      "Log output_file=cylinder.log trials_per_write=1e4\n",
      "Movie output_file=cylinder.xyz trials_per_write=1e4\n",
      "CheckEnergy trials_per_update=1e4\n",
      "Tune\n",
      "Run num_trials=1e5\n",
      " \n",
      " exit: 0\n",
      "# Usage: /home/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",
      "Potential Model=ModelHardShape shape_file=sphere.txt\n",
      "ThermoParams beta=1.5 chemical_potential=1\n",
      "Metropolis\n",
      "TrialTranslate tunable_param=2\n",
      "TrialAdd particle_type=fluid\n",
      "Run until_num_particles=50\n",
      "# Initializing random number generator with seed: 1749480626\n",
      "Remove name=TrialAdd\n",
      "Log output_file=sphere.log trials_per_write=1e4\n",
      "Movie output_file=sphere.xyz trials_per_write=1e4\n",
      "CheckEnergy trials_per_update=1e4\n",
      "Tune\n",
      "Run num_trials=1e5\n",
      " \n",
      " exit: 0\n",
      "# Usage: /home/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",
      "Potential Model=ModelHardShape shape_file=union.txt\n",
      "ThermoParams beta=1.5 chemical_potential=1\n",
      "Metropolis\n",
      "TrialTranslate tunable_param=2\n",
      "TrialAdd particle_type=fluid\n",
      "Run until_num_particles=50\n",
      "# Initializing random number generator with seed: 1749480627\n",
      "Remove name=TrialAdd\n",
      "Log output_file=union.log trials_per_write=1e4\n",
      "Movie output_file=union.xyz trials_per_write=1e4\n",
      "CheckEnergy trials_per_update=1e4\n",
      "Tune\n",
      "Run num_trials=1e5\n",
      " \n",
      " exit: 0\n",
      "# Usage: /home/user/feasst/build/bin/fst < file.txt\n",
      "FEASST version 0.25.13\n",
      "MonteCarlo\n",
      "Configuration cubic_side_length=20 particle_type=fluid:/feasst/particle/lj_new.txt\n",
      "Potential Model=LennardJones\n",
      "Potential VisitModel=LongRangeCorrections\n",
      "Potential Model=ModelHardShape shape_file=network.txt\n",
      "ThermoParams beta=1.5 chemical_potential=1\n",
      "Metropolis\n",
      "TrialTranslate tunable_param=2\n",
      "TrialAdd particle_type=fluid\n",
      "Run until_num_particles=500\n",
      "# Initializing random number generator with seed: 1749480627\n",
      "Remove name=TrialAdd\n",
      "Log output_file=network.log trials_per_write=1e4\n",
      "Movie output_file=network.xyz trials_per_write=1e4\n",
      "CheckEnergy trials_per_update=1e4\n",
      "Tune\n",
      "Run num_trials=1e5\n",
      " \n",
      " exit: 0\n"
     ]
    }
   ],
   "source": [
    "def shape(confinement):\n",
    "    if confinement == \"slab\":\n",
    "        shape = \"\"\"Slab dimension=2 bound0=-1 bound1=1\"\"\"\n",
    "    elif confinement == \"cylinder\":\n",
    "        shape = \"\"\"Cylinder radius=4 first_point=0,0,0 \\\n",
    "second_point=0,0,1\"\"\"\n",
    "    elif confinement == \"sphere\":\n",
    "        shape = \"\"\"Sphere radius=4\"\"\"\n",
    "    elif confinement == \"union\":\n",
    "        shape = \"\"\"Sphere radius=2.5\n",
    "union Slab dimension=2 bound0=-1 bound1=1\"\"\"\n",
    "    elif confinement == \"network\":\n",
    "        shape = \"\"\"Sphere radius=5\n",
    "union Cylinder radius=2 first_point=0,0,0 second_point=1,0,0\n",
    "union Cylinder radius=2 first_point=0,0,0 second_point=0,1,0\n",
    "union Cylinder radius=2 first_point=0,0,0 second_point=0,0,1\"\"\"\n",
    "    else:\n",
    "        assert False # unrecognized\n",
    "    with open(confinement+'.txt', 'w') as file: file.write(shape)\n",
    "\n",
    "for confinement in [\"slab\", \"cylinder\", \"sphere\", \"union\", \"network\"]:\n",
    "    shape(confinement)\n",
    "    params={\"confinement\": confinement, \"cubic_side_length\": 8, \"num_particles\": 50}\n",
    "    if confinement == 'network':\n",
    "        params[\"cubic_side_length\"]=20\n",
    "        params[\"num_particles\"]=500\n",
    "    script=\"\"\"\n",
    "MonteCarlo\n",
    "Configuration cubic_side_length={cubic_side_length} particle_type=fluid:/feasst/particle/lj_new.txt\n",
    "Potential Model=LennardJones\n",
    "Potential VisitModel=LongRangeCorrections\n",
    "Potential Model=ModelHardShape shape_file={confinement}.txt\n",
    "ThermoParams beta=1.5 chemical_potential=1\n",
    "Metropolis\n",
    "TrialTranslate tunable_param=2\n",
    "TrialAdd particle_type=fluid\n",
    "Run until_num_particles={num_particles}\n",
    "Remove name=TrialAdd\n",
    "Log trials_per_write=1e4 output_file={confinement}.log\n",
    "Movie trials_per_write=1e4 output_file={confinement}.xyz\n",
    "CheckEnergy trials_per_update=1e4\n",
    "Tune\n",
    "Run num_trials=1e5\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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