{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# ThermoHubClient\n",
    "A Client for retrieving thermodynamic data sets or subsets of data from ThermoHub."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import thermohubclient as client"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Default connection(remote) to db.thermohub.net"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "dbc = client.DatabaseClient()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['\"aq17\"',\n",
       " '\"slop16\"',\n",
       " '\"psinagra-12-07\"',\n",
       " '\"slop98-inorganic\"',\n",
       " '\"cemdata18\"',\n",
       " '\"mines16\"',\n",
       " '\"slop98-organic\"',\n",
       " '\"heracles\"']"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "dbc.availableThermoDataSets()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Save ThermoDataSet `aq17` to a database file. A file: `aq17-thermofun.json` will be written"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "dbc.saveDatabase(\"aq17\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Save a subset of ThermoDataSet `aq17` to a database file `aq17-subset-thermofun.json`, using a list of elements."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "dbc.saveDatabaseContainingElements(\"aq17\", \n",
    "                    [\"H\", \"O\", \"Na\", \"K\", \"Si\", \"Al\", \"Cl\", \"Zr\", \"Zz\"])"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Save a subset of ThermoDataSet `mines16` to a database file `mines16-subset-thermofun.json`, using a (optional) list of elements, substances, and substance classes. Only the data that fulfils all selection criteria will be saved."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [],
   "source": [
    "dbc.saveDatabaseSubset(thermodataset=\"mines16\", \n",
    "                       elements=[\"H\", \"O\", \"Na\", \"K\", \"Si\", \"Al\", \"Cl\", \"Zr\", \"Zz\"],\n",
    "                       substances=[\"O2@\", \"H2@\", \"NaHSiO3@\", \"Al(OH)2+\", \"NaAl(OH)4@\", \"Al+3\",\n",
    "                        \"AlH3SiO4+2\", \"AlOH+2\", \"Al(OH)4-\", \"H2\", \"O2\", \"H2O\"],\n",
    "                       classesOfSubstance=[\"{\\\"1\\\":\\\"SC_GASFLUID\\\"}\", \"{\\\"3\\\":\\\"SC_AQSOLVENT\\\"}\"],\n",
    "                       aggregateStates=[])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "ThermoDataSets\n",
      "\"aq17\"\n",
      "\"slop16\"\n",
      "\"psinagra-12-07\"\n",
      "\"slop98-inorganic\"\n",
      "\"cemdata18\"\n",
      "\"mines16\"\n",
      "\"slop98-organic\"\n",
      "\"heracles\"\n",
      "\n",
      "\n"
     ]
    }
   ],
   "source": [
    "print(\"ThermoDataSets\")\n",
    "for t in dbc.availableThermoDataSets():\n",
    "    print(f'{t}')\n",
    "print('\\n')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Elements\n",
      "\"Al\"\n",
      "\"C\"\n",
      "\"Ca\"\n",
      "\"Cl\"\n",
      "\"H\"\n",
      "\"K\"\n",
      "\"Mg\"\n",
      "\"Na\"\n",
      "\"O\"\n",
      "\"Si\"\n",
      "\"Zz\"\n",
      "\n",
      "\n"
     ]
    }
   ],
   "source": [
    "print(\"Elements\")\n",
    "for e in dbc.elementsInThermoDataSet(\"aq17\"):\n",
    "    print(f'{e}')\n",
    "print('\\n')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Substances\n",
      "\"Akermanite\"\n",
      "\"Al(OH)2+\"\n",
      "\"Al(OH)3@\"\n",
      "\"Al(OH)4-\"\n",
      "\"Al+3\"\n",
      "\"Albite\"\n",
      "\"Albite high\"\n",
      "\"AlH3SiO4+2\"\n",
      "\"AlOH+2\"\n",
      "\"Amesite-Mg\"\n",
      "\"Analcite\"\n",
      "\"Andalusite\"\n",
      "\"Anorthite\"\n",
      "\"Anthophyll-Mg\"\n",
      "\"Antigorite\"\n",
      "\"Aragonite\"\n",
      "\"Boehmite\"\n",
      "\"Brucite\"\n",
      "\"Ca+2\"\n",
      "\"CaCl+\"\n",
      "\"CaCl2@\"\n",
      "\"CaCO3@\"\n",
      "\"CaHCO3+\"\n",
      "\"CaHSiO3+\"\n",
      "\"Calcite\"\n",
      "\"CaOH+\"\n",
      "\"Carpholite-Mg\"\n",
      "\"CaSiO3@\"\n",
      "\"Cceladonite-Mg\"\n",
      "\"Celadonite-Mg\"\n",
      "\"CH4\"\n",
      "\"CH4@\"\n",
      "\"Chlorite-Mg\"\n",
      "\"Chloritoid-Mg\"\n",
      "\"Chrysotile\"\n",
      "\"Cl-\"\n",
      "\"Clinochlore\"\n",
      "\"Clinohumite\"\n",
      "\"Clinozoisite\"\n",
      "\"CO\"\n",
      "\"CO@\"\n",
      "\"CO2\"\n",
      "\"CO2@\"\n",
      "\"CO3-2\"\n",
      "\"Coesite\"\n",
      "\"Cordierite-Mg\"\n",
      "\"Corundum\"\n",
      "\"Cristobalite\"\n",
      "\"Cummingtonite\"\n",
      "\"Diamond\"\n",
      "\"Diaspore\"\n",
      "\"Diopside\"\n",
      "\"Dolomite\"\n",
      "\"Dolomite-od\"\n",
      "\"Eastonite\"\n",
      "\"Edenite-Mg\"\n",
      "\"Enstatite\"\n",
      "\"Forsterite\"\n",
      "\"Gedrite-Mg\"\n",
      "\"Gehlenite\"\n",
      "\"Gibbsite\"\n",
      "\"Glaucophane-Mg\"\n",
      "\"Graphite\"\n",
      "\"Grossular\"\n",
      "\"H+\"\n",
      "\"H2\"\n",
      "\"H2@\"\n",
      "\"H2O\"\n",
      "\"H2O@\"\n",
      "\"Halite\"\n",
      "\"HCl@\"\n",
      "\"HCO3-\"\n",
      "\"Hcordierite-Mg\"\n",
      "\"Heulandite\"\n",
      "\"HSiO3-\"\n",
      "\"Jadeite\"\n",
      "\"K+\"\n",
      "\"KAlO2@\"\n",
      "\"Kalsilite\"\n",
      "\"Kaolinite\"\n",
      "\"KCl@\"\n",
      "\"KCO3-\"\n",
      "\"KHCO3@\"\n",
      "\"KOH@\"\n",
      "\"Kyanite\"\n",
      "\"Larnite\"\n",
      "\"Laumontite\"\n",
      "\"Lawsonite\"\n",
      "\"Leucite\"\n",
      "\"Lime\"\n",
      "\"Magnesite\"\n",
      "\"Margarite\"\n",
      "\"Meionite-Ca\"\n",
      "\"Meionite-Na\"\n",
      "\"Merwinite\"\n",
      "\"Mg+2\"\n",
      "\"MgCl+\"\n",
      "\"MgCl2@\"\n",
      "\"MgCO3@\"\n",
      "\"MgHCO3+\"\n",
      "\"MgHSiO3+\"\n",
      "\"MgOH+\"\n",
      "\"MgSiO3@\"\n",
      "\"Microcline\"\n",
      "\"Mizzonite\"\n",
      "\"Monticellite\"\n",
      "\"Muscovite\"\n",
      "\"Na+\"\n",
      "\"NaAl(OH)4@\"\n",
      "\"NaCl@\"\n",
      "\"NaCO3-\"\n",
      "\"NaHCO3@\"\n",
      "\"NaHSiO3@\"\n",
      "\"NaOH@\"\n",
      "\"Nceladonite-Mg\"\n",
      "\"Nepheline\"\n",
      "\"O2\"\n",
      "\"O2@\"\n",
      "\"OH-\"\n",
      "\"Omphacite-Mg\"\n",
      "\"Osumilite1-Mg\"\n",
      "\"Osumilite2-Mg\"\n",
      "\"Paragonite\"\n",
      "\"Pargasite-Mg\"\n",
      "\"Periclase\"\n",
      "\"Phlogopite\"\n",
      "\"Phlogopite-Na\"\n",
      "\"Portlandite\"\n",
      "\"Prehnite\"\n",
      "\"Pseudowoll\"\n",
      "\"Pumpellyite-Mg\"\n",
      "\"Pyrope\"\n",
      "\"Pyrophyllite\"\n",
      "\"Quartz\"\n",
      "\"Rankinite\"\n",
      "\"Sanidine\"\n",
      "\"Sapphirine4-Mg\"\n",
      "\"Sapphirine5-Mg\"\n",
      "\"Sillimanite\"\n",
      "\"SiO2@\"\n",
      "\"Spinel\"\n",
      "\"Spurrite\"\n",
      "\"Staurolite-Mg\"\n",
      "\"Stilbite\"\n",
      "\"Stilpnomelane-Mg\"\n",
      "\"Stishovite\"\n",
      "\"Sudoite-Mg\"\n",
      "\"Sylvite\"\n",
      "\"Talc-Mg\"\n",
      "\"Tilleyite\"\n",
      "\"Topaz-OH\"\n",
      "\"Tremolite-Mg\"\n",
      "\"Tridymite\"\n",
      "\"Tschermak-Ca\"\n",
      "\"Tschermak-Mg\"\n",
      "\"Tschermakite-Mg\"\n",
      "\"Ttalc-Mg\"\n",
      "\"Vesuvianite\"\n",
      "\"Wairakite\"\n",
      "\"Wollastonite\"\n",
      "\"Zoisite\"\n",
      "\n",
      "\n"
     ]
    }
   ],
   "source": [
    "print(\"Substances\")\n",
    "for e in dbc.substancesInThermoDataSet(\"aq17\"):\n",
    "    print(f'{e}')\n",
    "print('\\n')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reactions\n",
      "\"Sn(Cl)+\"\n",
      "\"Sn(Cl)+\"\n",
      "\"Sn(Cl)+\"\n",
      "\"Sn(Cl)2@\"\n",
      "\"Sn(Cl)2@\"\n",
      "\"Sn(Cl)2@\"\n",
      "\"Sn(Cl)3-\"\n",
      "\"Sn(Cl)3-\"\n",
      "\"Sn(Cl)3-\"\n",
      "\"Ti(OH)3+\"\n",
      "\"Ti(OH)3+\"\n",
      "\"Ti(OH)3+\"\n",
      "\"Ti(OH)3+\"\n",
      "\"Ti(OH)4@\"\n",
      "\"Ti(OH)4@\"\n",
      "\"Ti(OH)4@\"\n",
      "\"Ti(OH)5-\"\n",
      "\"Ti(OH)5-\"\n",
      "\"Ti(OH)5-\"\n",
      "\"Ti(OH)5-\"\n",
      "\"ZrCl+3\"\n",
      "\"ZrCl+3\"\n",
      "\"ZrCl+3\"\n",
      "\"ZrCl2+2\"\n",
      "\"ZrCl2+2\"\n",
      "\"ZrCl2+2\"\n",
      "\"ZrCl3+\"\n",
      "\"ZrCl3+\"\n",
      "\"ZrCl3+\"\n",
      "\"ZrCl4@\"\n",
      "\"ZrCl4@\"\n",
      "\"ZrCl4@\"\n",
      "\"ZrF(OH)3@\"\n",
      "\"ZrF(OH)3@\"\n",
      "\"ZrF(OH)3@\"\n",
      "\"ZrF(OH)3@\"\n",
      "\"ZrF+3\"\n",
      "\"ZrF+3\"\n",
      "\"ZrF+3\"\n",
      "\"ZrF2(OH)2@\"\n",
      "\"ZrF2(OH)2@\"\n",
      "\"ZrF2(OH)2@\"\n",
      "\"ZrF2(OH)2@\"\n",
      "\"ZrF2+2\"\n",
      "\"ZrF2+2\"\n",
      "\"ZrF2+2\"\n",
      "\"ZrF3+\"\n",
      "\"ZrF3+\"\n",
      "\"ZrF3+\"\n",
      "\"ZrF4@\"\n",
      "\"ZrF4@\"\n",
      "\"ZrF4@\"\n",
      "\"ZrF5-\"\n",
      "\"ZrF5-\"\n",
      "\"ZrF5-\"\n",
      "\"ZrF6-2\"\n",
      "\"ZrF6-2\"\n",
      "\"ZrF6-2\"\n",
      "\n",
      "\n"
     ]
    }
   ],
   "source": [
    "print(\"Reactions\")\n",
    "for e in dbc.reactionsInThermoDataSet(\"mines16\"):\n",
    "    print(f'{e}')\n",
    "print('\\n')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Substances classes\n",
      "{\"0\":\"SC_COMPONENT\"}\n",
      "{\"2\":\"SC_AQSOLUTE\"}\n",
      "{\"1\":\"SC_GASFLUID\"}\n",
      "{\"3\":\"SC_AQSOLVENT\"}\n",
      "\n",
      "\n"
     ]
    }
   ],
   "source": [
    "print(\"Substances classes\")\n",
    "for e in dbc.substanceClassesInThermoDataSet(\"aq17\"):\n",
    "    print(f'{e}')\n",
    "print('\\n')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Substances aggregate state\n",
      "{\"3\":\"AS_CRYSTAL\"}\n",
      "{\"4\":\"AS_AQUEOUS\"}\n",
      "{\"0\":\"AS_GAS\"}\n",
      "\n",
      "\n"
     ]
    }
   ],
   "source": [
    "print(\"Substances aggregate state\")\n",
    "for e in dbc.substanceAggregateStatesInThermoDataSet(\"aq17\"):\n",
    "    print(f'{e}')\n",
    "print('\\n')"
   ]
  }
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