{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# 1a. Calculate <i>P<sup>v</sup></i><sub>sat</sub> for a single melt composition from a dataframe using default options"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Python set-up\n",
    "You need to install VolFe once on your machine, if you haven't yet. Then we need to import a few Python packages (including VolFe). "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Install VolFe on your machine.\n",
    "# pip install VolFe # Remove the first # in this line if you have not installed VolFe on your machine before.\n",
    "\n",
    "# import python packages\n",
    "import pandas as pd\n",
    "import VolFe as vf"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Define the inputs\n",
    "\n",
    "At a minimum to run a <i>P<sup>v</sup></i><sub>sat</sub> calculations, we need a dataframe of the melt composition, an estimate of oxygen fugacity and Fe in the melt [note 1], and temperature:\n",
    "\n",
    "- Sample is just the name for this analysis.\n",
    "\n",
    "- Temperature is in °C.\n",
    "\n",
    "- Volatile-free melt composition is in wt% oxides [note 2]. All these oxides must be present in the dataframe, so set them to 0. if you have no data for them (although see [note 1] around FeOT).\n",
    "\n",
    "- H2O is all hydrogen in the melt reported as H<sub>2</sub>O in wt% [note 3]. \n",
    "\n",
    "- CO2ppm is all carbon in the melt reported as CO<sub>2</sub> in ppm [note 3].\n",
    "\n",
    "- STppm is all sulfur in the melt reported as S in ppm [note 3].\n",
    "\n",
    "- Xppm is all \"X\" in the melt reported as \"X\" in ppm [note 3]. \"X\" is an unreactive melt species whose identity can be changed - this is explored in Example 1d.\n",
    "\n",
    "- Fe3+FeT is the ratio of Fe<sup>3+</sup> to Fe<sub>T</sub> in the melt.\n",
    "\n",
    "[note 1] In this example we specify oxygen fugacity using Fe<sup>3+</sup>/Fe<sub>T</sub> and Fe in the melt as FeO<sub>T</sub> as is quite common for melt inclusion and matrix glass analyses - other options are possible, shown later in the notebook.\n",
    "\n",
    "[note 2] It does not matter what the non-volatile oxides sum too - they are renormalised to 100 wt% minus the total of the volatiles (i.e., H<sub>2</sub>O + CO<sub>2</sub> + S<sub>T</sub> + X).\n",
    "\n",
    "[note 3] The volatile concentrations are absolute for the melt = i.e., the non-volatile melt composition is normalised to 100 wt% minus the volatiles. The volatiles are not added to the oxides and then renormalised.\n",
    "\n",
    "The following composition is analysis TN273-01D-01-01 from Brounce et al. (2014) with the updated Fe<sup>3+</sup>/Fe<sub>T</sub> from Cottrell et al. (2021), with a temperature chosen as 1200 °C."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "            Sample     T_C   SiO2  TiO2  Al2O3  FeOT   MnO   MgO   CaO  Na2O  \\\n",
      "0  TN273-01D-01-01  1200.0  56.98  1.66  15.52  9.47  0.24  2.96  6.49  4.06   \n",
      "\n",
      "    K2O  P2O5   H2O  CO2ppm   STppm  Fe3FeT  \n",
      "0  0.38  0.22  1.88    13.0  362.83   0.155  \n"
     ]
    }
   ],
   "source": [
    "# Define the melt composition, fO2 estimate, and T as a dictionary.\n",
    "my_analysis = {'Sample':'TN273-01D-01-01',\n",
    "           'T_C': 1200., # Temperature in 'C\n",
    "           'SiO2': 56.98, # wt%\n",
    "           'TiO2': 1.66, # wt%\n",
    "           'Al2O3': 15.52, # wt%\n",
    "           'FeOT': 9.47, # wt%\n",
    "           'MnO': 0.24, # wt%\n",
    "           'MgO': 2.96, # wt%\n",
    "           'CaO': 6.49, # wt%\n",
    "           'Na2O': 4.06, # wt%\n",
    "           'K2O': 0.38, # wt%\n",
    "           'P2O5': 0.22, # wt%\n",
    "           'H2O': 1.88, # wt%\n",
    "           'CO2ppm': 13., # ppm\n",
    "           'STppm': 362.83, # ppm\n",
    "           'Fe3FeT': 0.155} # mole or weight fraction (they're the same)\n",
    "\n",
    "# Turn the dictionary into a pandas dataframe, setting the index to 0.\n",
    "my_analysis = pd.DataFrame(my_analysis, index=[0])\n",
    "\n",
    "# Show the DataFrame.\n",
    "print(my_analysis)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "For this example we will use the default options in VolFe, which can be found below:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                            option\n",
      "type                              \n",
      "COH_species     yes_H2_CO_CH4_melt\n",
      "H2S_m                         True\n",
      "species X                       Ar\n",
      "Hspeciation                   none\n",
      "fO2                       Kress91A\n",
      "...                            ...\n",
      "error                          0.1\n",
      "print status                 False\n",
      "output csv                    True\n",
      "setup                        False\n",
      "high precision               False\n",
      "\n",
      "[78 rows x 1 columns]\n"
     ]
    }
   ],
   "source": [
    "# print default options in VolFe\n",
    "print(vf.default_models)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Run the calculation\n",
    "\n",
    "### Define <i>f</i><sub>O<sub>2</sub></sub> using Fe<sup>3+</sup>/Fe<sub>T</sub>\n",
    "\n",
    "And below runs the calculation - it outputs a dataframe of the full results."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sample</th>\n",
       "      <th>T_C</th>\n",
       "      <th>P_bar</th>\n",
       "      <th>SiO2_wtpc</th>\n",
       "      <th>TiO2_wtpc</th>\n",
       "      <th>Al2O3_wtpc</th>\n",
       "      <th>FeOT_wtpc</th>\n",
       "      <th>MnO_wtpc</th>\n",
       "      <th>MgO_wtpc</th>\n",
       "      <th>CaO_wtpc</th>\n",
       "      <th>...</th>\n",
       "      <th>KHOSg opt</th>\n",
       "      <th>KOSg opt</th>\n",
       "      <th>KOSg2 opt</th>\n",
       "      <th>KCOg opt</th>\n",
       "      <th>KCOHg opt</th>\n",
       "      <th>KOCSg opt</th>\n",
       "      <th>KCOs opt</th>\n",
       "      <th>carbonylsulfide opt</th>\n",
       "      <th>density opt</th>\n",
       "      <th>Date</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>TN273-01D-01-01</td>\n",
       "      <td>1200.0</td>\n",
       "      <td>328.128601</td>\n",
       "      <td>57.03956</td>\n",
       "      <td>1.661735</td>\n",
       "      <td>15.536223</td>\n",
       "      <td>9.479899</td>\n",
       "      <td>0.240251</td>\n",
       "      <td>2.963094</td>\n",
       "      <td>6.496784</td>\n",
       "      <td>...</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>ONeill22</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Moussallam19</td>\n",
       "      <td>Holloway92</td>\n",
       "      <td>COS</td>\n",
       "      <td>DensityX</td>\n",
       "      <td>2025-03-07 16:37:48.271042</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>1 rows × 173 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "0           sample     T_C       P_bar SiO2_wtpc TiO2_wtpc Al2O3_wtpc  \\\n",
       "0  TN273-01D-01-01  1200.0  328.128601  57.03956  1.661735  15.536223   \n",
       "\n",
       "0 FeOT_wtpc  MnO_wtpc  MgO_wtpc  CaO_wtpc  ... KHOSg opt  KOSg opt KOSg2 opt  \\\n",
       "0  9.479899  0.240251  2.963094  6.496784  ...  Ohmoto97  Ohmoto97  ONeill22   \n",
       "\n",
       "0  KCOg opt KCOHg opt     KOCSg opt    KCOs opt carbonylsulfide opt  \\\n",
       "0  Ohmoto97  Ohmoto97  Moussallam19  Holloway92                 COS   \n",
       "\n",
       "0 density opt                        Date  \n",
       "0    DensityX  2025-03-07 16:37:48.271042  \n",
       "\n",
       "[1 rows x 173 columns]"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# runs the calculation\n",
    "vf.calc_Pvsat(my_analysis)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Define <i>f</i><sub>O<sub>2</sub></sub> using ΔFMQ\n",
    "\n",
    "Alternatively, we can define the oxygen fugacity using ΔFMQ and total iron from Fe<sub>2</sub>O<sub>3,T</sub> ..."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sample</th>\n",
       "      <th>T_C</th>\n",
       "      <th>P_bar</th>\n",
       "      <th>SiO2_wtpc</th>\n",
       "      <th>TiO2_wtpc</th>\n",
       "      <th>Al2O3_wtpc</th>\n",
       "      <th>FeOT_wtpc</th>\n",
       "      <th>MnO_wtpc</th>\n",
       "      <th>MgO_wtpc</th>\n",
       "      <th>CaO_wtpc</th>\n",
       "      <th>...</th>\n",
       "      <th>KHOSg opt</th>\n",
       "      <th>KOSg opt</th>\n",
       "      <th>KOSg2 opt</th>\n",
       "      <th>KCOg opt</th>\n",
       "      <th>KCOHg opt</th>\n",
       "      <th>KOCSg opt</th>\n",
       "      <th>KCOs opt</th>\n",
       "      <th>carbonylsulfide opt</th>\n",
       "      <th>density opt</th>\n",
       "      <th>Date</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>TN273-01D-01-01</td>\n",
       "      <td>1200.0</td>\n",
       "      <td>322.471098</td>\n",
       "      <td>57.597308</td>\n",
       "      <td>1.677984</td>\n",
       "      <td>15.68814</td>\n",
       "      <td>8.61352</td>\n",
       "      <td>0.2426</td>\n",
       "      <td>2.992068</td>\n",
       "      <td>6.560311</td>\n",
       "      <td>...</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>ONeill22</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Moussallam19</td>\n",
       "      <td>Holloway92</td>\n",
       "      <td>COS</td>\n",
       "      <td>DensityX</td>\n",
       "      <td>2025-02-18 13:16:18.593337</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>1 rows × 173 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "0           sample     T_C       P_bar  SiO2_wtpc TiO2_wtpc Al2O3_wtpc  \\\n",
       "0  TN273-01D-01-01  1200.0  322.471098  57.597308  1.677984   15.68814   \n",
       "\n",
       "0 FeOT_wtpc MnO_wtpc  MgO_wtpc  CaO_wtpc  ... KHOSg opt  KOSg opt KOSg2 opt  \\\n",
       "0   8.61352   0.2426  2.992068  6.560311  ...  Ohmoto97  Ohmoto97  ONeill22   \n",
       "\n",
       "0  KCOg opt KCOHg opt     KOCSg opt    KCOs opt carbonylsulfide opt  \\\n",
       "0  Ohmoto97  Ohmoto97  Moussallam19  Holloway92                 COS   \n",
       "\n",
       "0 density opt                        Date  \n",
       "0    DensityX  2025-02-18 13:16:18.593337  \n",
       "\n",
       "[1 rows x 173 columns]"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Define the melt composition, fO2 estimate, and T as a dictionary.\n",
    "my_analysis = {'Sample':'TN273-01D-01-01',\n",
    "           'T_C': 1200.,\n",
    "           'SiO2': 56.98,\n",
    "           'TiO2': 1.66,\n",
    "           'Al2O3': 15.52,\n",
    "           'Fe2O3T': 9.47, # <-- Fe2O3T instead of FeOT\n",
    "           'MnO': 0.24,\n",
    "           'MgO': 2.96,\n",
    "           'CaO': 6.49,\n",
    "           'Na2O': 4.06,\n",
    "           'K2O': 0.38,\n",
    "           'P2O5': 0.22,\n",
    "           'H2O': 1.88,\n",
    "           'CO2ppm': 13.,\n",
    "           'STppm': 362.83,\n",
    "           'DFMQ': 0.} # <-- DFMQ instead of Fe3+/FeT\n",
    "\n",
    "# Turn the dictionary into a pandas dataframe, setting the index to 0.\n",
    "my_analysis = pd.DataFrame(my_analysis, index=[0])\n",
    "\n",
    "# runs the calculation\n",
    "vf.calc_Pvsat(my_analysis)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Define <i>f</i><sub>O<sub>2</sub></sub> using FeO and Fe<sub>2</sub>O<sub>3</sub>\n",
    "\n",
    "... or FeO and Fe<sub>2</sub>O<sub>3</sub> ..."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sample</th>\n",
       "      <th>T_C</th>\n",
       "      <th>P_bar</th>\n",
       "      <th>SiO2_wtpc</th>\n",
       "      <th>TiO2_wtpc</th>\n",
       "      <th>Al2O3_wtpc</th>\n",
       "      <th>FeOT_wtpc</th>\n",
       "      <th>MnO_wtpc</th>\n",
       "      <th>MgO_wtpc</th>\n",
       "      <th>CaO_wtpc</th>\n",
       "      <th>...</th>\n",
       "      <th>KHOSg opt</th>\n",
       "      <th>KOSg opt</th>\n",
       "      <th>KOSg2 opt</th>\n",
       "      <th>KCOg opt</th>\n",
       "      <th>KCOHg opt</th>\n",
       "      <th>KOCSg opt</th>\n",
       "      <th>KCOs opt</th>\n",
       "      <th>carbonylsulfide opt</th>\n",
       "      <th>density opt</th>\n",
       "      <th>Date</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>TN273-01D-01-01</td>\n",
       "      <td>1200.0</td>\n",
       "      <td>401.474722</td>\n",
       "      <td>52.288592</td>\n",
       "      <td>1.523325</td>\n",
       "      <td>14.242172</td>\n",
       "      <td>16.859825</td>\n",
       "      <td>0.22024</td>\n",
       "      <td>2.716291</td>\n",
       "      <td>5.95565</td>\n",
       "      <td>...</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>ONeill22</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Moussallam19</td>\n",
       "      <td>Holloway92</td>\n",
       "      <td>COS</td>\n",
       "      <td>DensityX</td>\n",
       "      <td>2025-02-18 13:16:19.183230</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>1 rows × 173 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "0           sample     T_C       P_bar  SiO2_wtpc TiO2_wtpc Al2O3_wtpc  \\\n",
       "0  TN273-01D-01-01  1200.0  401.474722  52.288592  1.523325  14.242172   \n",
       "\n",
       "0  FeOT_wtpc MnO_wtpc  MgO_wtpc CaO_wtpc  ... KHOSg opt  KOSg opt KOSg2 opt  \\\n",
       "0  16.859825  0.22024  2.716291  5.95565  ...  Ohmoto97  Ohmoto97  ONeill22   \n",
       "\n",
       "0  KCOg opt KCOHg opt     KOCSg opt    KCOs opt carbonylsulfide opt  \\\n",
       "0  Ohmoto97  Ohmoto97  Moussallam19  Holloway92                 COS   \n",
       "\n",
       "0 density opt                        Date  \n",
       "0    DensityX  2025-02-18 13:16:19.183230  \n",
       "\n",
       "[1 rows x 173 columns]"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Define the melt composition, fO2 estimate, and T as a dictionary.\n",
    "my_analysis = {'Sample':'TN273-01D-01-01',\n",
    "           'T_C': 1200.,\n",
    "           'SiO2': 56.98,\n",
    "           'TiO2': 1.66,\n",
    "           'Al2O3': 15.52,\n",
    "           'FeO': 8.03, # <-- FeO and Fe2O3 to contraint total Fe and fO2\n",
    "           'Fe2O3': 2.57, # <-- ^\n",
    "           'MnO': 0.24,\n",
    "           'MgO': 2.96,\n",
    "           'CaO': 6.49,\n",
    "           'Na2O': 4.06,\n",
    "           'K2O': 0.38,\n",
    "           'P2O5': 0.22,\n",
    "           'H2O': 1.88,\n",
    "           'CO2ppm': 13.,\n",
    "           'STppm': 362.83} \n",
    "\n",
    "# Turn the dictionary into a pandas dataframe, setting the index to 0.\n",
    "my_analysis = pd.DataFrame(my_analysis, index=[0])\n",
    "\n",
    "# runs the calculation\n",
    "vf.calc_Pvsat(my_analysis)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Define <i>f</i><sub>O<sub>2</sub></sub> using ΔNNO\n",
    "\n",
    "... ΔNNO and FeO<sub>T</sub> ..."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sample</th>\n",
       "      <th>T_C</th>\n",
       "      <th>P_bar</th>\n",
       "      <th>SiO2_wtpc</th>\n",
       "      <th>TiO2_wtpc</th>\n",
       "      <th>Al2O3_wtpc</th>\n",
       "      <th>FeOT_wtpc</th>\n",
       "      <th>MnO_wtpc</th>\n",
       "      <th>MgO_wtpc</th>\n",
       "      <th>CaO_wtpc</th>\n",
       "      <th>...</th>\n",
       "      <th>KHOSg opt</th>\n",
       "      <th>KOSg opt</th>\n",
       "      <th>KOSg2 opt</th>\n",
       "      <th>KCOg opt</th>\n",
       "      <th>KCOHg opt</th>\n",
       "      <th>KOCSg opt</th>\n",
       "      <th>KCOs opt</th>\n",
       "      <th>carbonylsulfide opt</th>\n",
       "      <th>density opt</th>\n",
       "      <th>Date</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>TN273-01D-01-01</td>\n",
       "      <td>1200.0</td>\n",
       "      <td>437.868827</td>\n",
       "      <td>57.03956</td>\n",
       "      <td>1.661735</td>\n",
       "      <td>15.536223</td>\n",
       "      <td>9.479899</td>\n",
       "      <td>0.240251</td>\n",
       "      <td>2.963094</td>\n",
       "      <td>6.496784</td>\n",
       "      <td>...</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>ONeill22</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Moussallam19</td>\n",
       "      <td>Holloway92</td>\n",
       "      <td>COS</td>\n",
       "      <td>DensityX</td>\n",
       "      <td>2025-02-18 13:16:19.868705</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>1 rows × 173 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "0           sample     T_C       P_bar SiO2_wtpc TiO2_wtpc Al2O3_wtpc  \\\n",
       "0  TN273-01D-01-01  1200.0  437.868827  57.03956  1.661735  15.536223   \n",
       "\n",
       "0 FeOT_wtpc  MnO_wtpc  MgO_wtpc  CaO_wtpc  ... KHOSg opt  KOSg opt KOSg2 opt  \\\n",
       "0  9.479899  0.240251  2.963094  6.496784  ...  Ohmoto97  Ohmoto97  ONeill22   \n",
       "\n",
       "0  KCOg opt KCOHg opt     KOCSg opt    KCOs opt carbonylsulfide opt  \\\n",
       "0  Ohmoto97  Ohmoto97  Moussallam19  Holloway92                 COS   \n",
       "\n",
       "0 density opt                        Date  \n",
       "0    DensityX  2025-02-18 13:16:19.868705  \n",
       "\n",
       "[1 rows x 173 columns]"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Define the melt composition, fO2 estimate, and T as a dictionary.\n",
    "my_analysis = {'Sample':'TN273-01D-01-01',\n",
    "           'T_C': 1200.,\n",
    "           'SiO2': 56.98,\n",
    "           'TiO2': 1.66,\n",
    "           'Al2O3': 15.52,\n",
    "           'FeOT': 9.47, # <--\n",
    "           'MnO': 0.24,\n",
    "           'MgO': 2.96,\n",
    "           'CaO': 6.49,\n",
    "           'Na2O': 4.06,\n",
    "           'K2O': 0.38,\n",
    "           'P2O5': 0.22,\n",
    "           'H2O': 1.88,\n",
    "           'CO2ppm': 13.,\n",
    "           'STppm': 362.83,\n",
    "           'DNNO': 1.} # <--\n",
    "\n",
    "# Turn the dictionary into a pandas dataframe, setting the index to 0.\n",
    "my_analysis = pd.DataFrame(my_analysis, index=[0])\n",
    "\n",
    "# runs the calculation\n",
    "vf.calc_Pvsat(my_analysis)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Define <i>f</i><sub>O<sub>2</sub></sub> using S<sup>6+</sup>/S<sub>T</sub>\n",
    "\n",
    "... or S<sup>6+</sup>/S<sub>T</sub> and FeO<sub>T</sub> ..."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sample</th>\n",
       "      <th>T_C</th>\n",
       "      <th>P_bar</th>\n",
       "      <th>SiO2_wtpc</th>\n",
       "      <th>TiO2_wtpc</th>\n",
       "      <th>Al2O3_wtpc</th>\n",
       "      <th>FeOT_wtpc</th>\n",
       "      <th>MnO_wtpc</th>\n",
       "      <th>MgO_wtpc</th>\n",
       "      <th>CaO_wtpc</th>\n",
       "      <th>...</th>\n",
       "      <th>KHOSg opt</th>\n",
       "      <th>KOSg opt</th>\n",
       "      <th>KOSg2 opt</th>\n",
       "      <th>KCOg opt</th>\n",
       "      <th>KCOHg opt</th>\n",
       "      <th>KOCSg opt</th>\n",
       "      <th>KCOs opt</th>\n",
       "      <th>carbonylsulfide opt</th>\n",
       "      <th>density opt</th>\n",
       "      <th>Date</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>TN273-01D-01-01</td>\n",
       "      <td>1200.0</td>\n",
       "      <td>390.067172</td>\n",
       "      <td>57.03956</td>\n",
       "      <td>1.661735</td>\n",
       "      <td>15.536223</td>\n",
       "      <td>9.479899</td>\n",
       "      <td>0.240251</td>\n",
       "      <td>2.963094</td>\n",
       "      <td>6.496784</td>\n",
       "      <td>...</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>ONeill22</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Moussallam19</td>\n",
       "      <td>Holloway92</td>\n",
       "      <td>COS</td>\n",
       "      <td>DensityX</td>\n",
       "      <td>2025-02-18 13:16:21.882443</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>1 rows × 173 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "0           sample     T_C       P_bar SiO2_wtpc TiO2_wtpc Al2O3_wtpc  \\\n",
       "0  TN273-01D-01-01  1200.0  390.067172  57.03956  1.661735  15.536223   \n",
       "\n",
       "0 FeOT_wtpc  MnO_wtpc  MgO_wtpc  CaO_wtpc  ... KHOSg opt  KOSg opt KOSg2 opt  \\\n",
       "0  9.479899  0.240251  2.963094  6.496784  ...  Ohmoto97  Ohmoto97  ONeill22   \n",
       "\n",
       "0  KCOg opt KCOHg opt     KOCSg opt    KCOs opt carbonylsulfide opt  \\\n",
       "0  Ohmoto97  Ohmoto97  Moussallam19  Holloway92                 COS   \n",
       "\n",
       "0 density opt                        Date  \n",
       "0    DensityX  2025-02-18 13:16:21.882443  \n",
       "\n",
       "[1 rows x 173 columns]"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Define the melt composition, fO2 estimate, and T as a dictionary.\n",
    "my_analysis = {'Sample':'TN273-01D-01-01',\n",
    "           'T_C': 1200.,\n",
    "           'SiO2': 56.98,\n",
    "           'TiO2': 1.66,\n",
    "           'Al2O3': 15.52,\n",
    "           'FeOT': 9.47, # <--\n",
    "           'MnO': 0.24,\n",
    "           'MgO': 2.96,\n",
    "           'CaO': 6.49,\n",
    "           'Na2O': 4.06,\n",
    "           'K2O': 0.38,\n",
    "           'P2O5': 0.22,\n",
    "           'H2O': 1.88,\n",
    "           'CO2ppm': 13.,\n",
    "           'STppm': 362.83,\n",
    "           'S6ST': 0.23} # <--\n",
    "\n",
    "# Turn the dictionary into a pandas dataframe, setting the index to 0.\n",
    "my_analysis = pd.DataFrame(my_analysis, index=[0])\n",
    "\n",
    "# runs the calculation\n",
    "vf.calc_Pvsat(my_analysis)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Potential error: defining <i>f</i><sub>O<sub>2</sub></sub> in too many ways\n",
    "\n",
    "If we try to specify too many variables to constrain total Fe and <i>f</i><sub>O<sub>2</sub></sub>, we'll get a warning from VolFe telling you it is only using one of the options to calculate things."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "C:\\Users\\ehughes\\projects\\VolFe\\src\\VolFe\\melt_gas.py:1782: UserWarning: you entered more than one way to infer iron speciation, note that this calcualtion is only considering the entered Fe3+/FeT\n",
      "  w.warn('you entered more than one way to infer iron speciation, note that this calcualtion is only considering the entered Fe3+/FeT')\n"
     ]
    },
    {
     "data": {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sample</th>\n",
       "      <th>T_C</th>\n",
       "      <th>P_bar</th>\n",
       "      <th>SiO2_wtpc</th>\n",
       "      <th>TiO2_wtpc</th>\n",
       "      <th>Al2O3_wtpc</th>\n",
       "      <th>FeOT_wtpc</th>\n",
       "      <th>MnO_wtpc</th>\n",
       "      <th>MgO_wtpc</th>\n",
       "      <th>CaO_wtpc</th>\n",
       "      <th>...</th>\n",
       "      <th>KHOSg opt</th>\n",
       "      <th>KOSg opt</th>\n",
       "      <th>KOSg2 opt</th>\n",
       "      <th>KCOg opt</th>\n",
       "      <th>KCOHg opt</th>\n",
       "      <th>KOCSg opt</th>\n",
       "      <th>KCOs opt</th>\n",
       "      <th>carbonylsulfide opt</th>\n",
       "      <th>density opt</th>\n",
       "      <th>Date</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>TN273-01D-01-01</td>\n",
       "      <td>1200.0</td>\n",
       "      <td>327.89713</td>\n",
       "      <td>57.03956</td>\n",
       "      <td>1.661735</td>\n",
       "      <td>15.536223</td>\n",
       "      <td>9.479899</td>\n",
       "      <td>0.240251</td>\n",
       "      <td>2.963094</td>\n",
       "      <td>6.496784</td>\n",
       "      <td>...</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>ONeill22</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Ohmoto97</td>\n",
       "      <td>Moussallam19</td>\n",
       "      <td>Holloway92</td>\n",
       "      <td>COS</td>\n",
       "      <td>DensityX</td>\n",
       "      <td>2025-02-18 13:16:22.574874</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>1 rows × 173 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "0           sample     T_C      P_bar SiO2_wtpc TiO2_wtpc Al2O3_wtpc  \\\n",
       "0  TN273-01D-01-01  1200.0  327.89713  57.03956  1.661735  15.536223   \n",
       "\n",
       "0 FeOT_wtpc  MnO_wtpc  MgO_wtpc  CaO_wtpc  ... KHOSg opt  KOSg opt KOSg2 opt  \\\n",
       "0  9.479899  0.240251  2.963094  6.496784  ...  Ohmoto97  Ohmoto97  ONeill22   \n",
       "\n",
       "0  KCOg opt KCOHg opt     KOCSg opt    KCOs opt carbonylsulfide opt  \\\n",
       "0  Ohmoto97  Ohmoto97  Moussallam19  Holloway92                 COS   \n",
       "\n",
       "0 density opt                        Date  \n",
       "0    DensityX  2025-02-18 13:16:22.574874  \n",
       "\n",
       "[1 rows x 173 columns]"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Define the melt composition, fO2 estimate, and T as a dictionary.\n",
    "my_analysis = {'Sample':'TN273-01D-01-01',\n",
    "           'T_C': 1200.,\n",
    "           'SiO2': 56.98,\n",
    "           'TiO2': 1.66,\n",
    "           'Al2O3': 15.52,\n",
    "           'FeOT': 9.47, # <--\n",
    "           'MnO': 0.24,\n",
    "           'MgO': 2.96,\n",
    "           'CaO': 6.49,\n",
    "           'Na2O': 4.06,\n",
    "           'K2O': 0.38,\n",
    "           'P2O5': 0.22,\n",
    "           'H2O': 1.88,\n",
    "           'CO2ppm': 13.,\n",
    "           'STppm': 362.83,\n",
    "           'DNNO': 1., # <--\n",
    "           'Fe3FeT':0.155} # <--\n",
    "\n",
    "# Turn the dictionary into a pandas dataframe, setting the index to 0.\n",
    "my_analysis = pd.DataFrame(my_analysis, index=[0])\n",
    "\n",
    "# runs the calculation\n",
    "vf.calc_Pvsat(my_analysis)"
   ]
  }
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