{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# 1d. Change the identity of \"X\"\n",
    "\n",
    "In this example we will change the chemical identity of \"X\" using the Pvsat calculator, but this can be done in the same way for any calculation type in VolFe.\n",
    "\n",
    "- \"X\" is an unreactive melt species whose identity can be changed. \n",
    "- The chemical identity of \"X\" is decided by its molecular mass, fugacity coefficient, and solubility constant.\n",
    "- Current options for \"X\" in VolFe are Ar and Ne in basalt and rhyolite. \n",
    "- By default, \"X\" is Ar in basalt."
   ]
  },
  {
   "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": [
    "## Options for \"X\"\n",
    "\n",
    "We can look up the options for \"X\". Firstly, what solubility function are available, which are right at the end under 'Model options for species X solubility'."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Help on function C_X in module VolFe.model_dependent_variables:\n",
      "\n",
      "C_X(\n",
      "    PT,\n",
      "    melt_wf,\n",
      "    models=                            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",
      ")\n",
      "    Solubility constant for disolving X in the melt: C_X = wmX/fX (ppmw/bar).\n",
      "\n",
      "\n",
      "    Parameters\n",
      "    ----------\n",
      "    PT: dict\n",
      "        Pressure (bars) as \"P\" and temperature ('C) as \"T\".\n",
      "\n",
      "    melt_wf: dict\n",
      "        Melt composition (SiO2, TiO2, etc.), not normally used unless model option\n",
      "        requires melt composition.\n",
      "\n",
      "    models: pandas.DataFrame\n",
      "        Minimum requirement is index of \"species X solubility\" and column label of\n",
      "        \"option\".\n",
      "\n",
      "    Returns\n",
      "    -------\n",
      "    float\n",
      "        Solubility constant for X in ppmw/bar\n",
      "\n",
      "\n",
      "    Model options for species X solubility\n",
      "    -------------\n",
      "    - 'Ar_Basalt_HughesIP' [default] Hughes et al. (in prep) based on data from Iacono-Marziano et al. (2010) Chemical Geology 279(3–4):145-157\n",
      "    - 'Ar_Rhyolite_HughesIP' Hughes et al. (in prep) based on data from Iacono-Marziano et al. (2010) Chemical Geology 279(3–4):145-157\n",
      "    - 'Ne_Basalt_HughesIP' Hughes et al. (in prep) based on data from Iacono-Marziano et al. (2010) Chemical Geology 279(3–4):145-157\n",
      "    - 'Ne_Rhyolite_HughesIP' Hughes et al. (in prep) based on data from Iacono-Marziano et al. (2010) Chemical Geology 279(3–4):145-157\n",
      "    - [float: user specified number] User can type a number that will be used instead (i.e., a constant value)\n",
      "\n"
     ]
    }
   ],
   "source": [
    "help(vf.C_X)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We can also look up the fugacity coefficient options available:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Help on function y_X in module VolFe.model_dependent_variables:\n",
      "\n",
      "y_X(\n",
      "    PT,\n",
      "    models=                            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",
      ")\n",
      "    Fugacity coefficient for X.\n",
      "\n",
      "    Parameters\n",
      "    ----------\n",
      "    PT: dict\n",
      "        Pressure (bars) as \"P\" and temperature ('C) as \"T\".\n",
      "\n",
      "    models: pandas.DataFrame\n",
      "        Minimum requirement is index of \"y_X\" and \"ideal_gas\" and column label of\n",
      "        \"option\".\n",
      "\n",
      "    Returns\n",
      "    -------\n",
      "    float\n",
      "        Fugacity coefficient for X\n",
      "\n",
      "\n",
      "    Model options for y_X\n",
      "    -----------------------\n",
      "    - \"ideal\" Treat as ideal gas, y = 1 at all P.\n",
      "    Only one option available currently, included for future development.\n",
      "    Note: \"ideal_gas\" = \"True\" overides chosen option.\n",
      "\n"
     ]
    }
   ],
   "source": [
    "help(vf.y_X)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Define the inputs\n",
    "\n",
    "For this example, we'll use analysis TN273-01D-01-01 from Brounce et al. (2014) and Cottrell et al. (2021), with a temperature chosen as 1200 °C but add 20 ppm \"X\"."
   ]
  },
  {
   "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  Xppm  Fe3FeT  \n",
      "0  0.38  0.22  1.88    13.0  362.83  20.0   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",
    "           'Xppm': 20., # ppm *** 20 ppm \"X\" added**\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",
    "# Show the DataFrame.\n",
    "print(my_analysis)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Run the calculation\n",
    "\n",
    "### Ar in basalt\n",
    "\n",
    "By default, \"X\" is Ar in basalt."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
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       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
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       "    }\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>577.029568</td>\n",
       "      <td>57.038397</td>\n",
       "      <td>1.661701</td>\n",
       "      <td>15.535906</td>\n",
       "      <td>9.479706</td>\n",
       "      <td>0.240246</td>\n",
       "      <td>2.963034</td>\n",
       "      <td>6.496651</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>2025-02-02 09:30:02.918755</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  577.029568  57.038397  1.661701  15.535906   \n",
       "\n",
       "0 FeOT_wtpc  MnO_wtpc  MgO_wtpc  CaO_wtpc  ... KHOSg opt  KOSg opt KOSg2 opt  \\\n",
       "0  9.479706  0.240246  2.963034  6.496651  ...  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  2025-02-02 09:30:02.918755  \n",
       "\n",
       "[1 rows x 173 columns]"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# runs the calculation\n",
    "vf.calc_Pvsat(my_analysis)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Ar in rhyolite\n",
    "\n",
    "We can change \"X\" to Ar in rhyolite..."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "\n",
       "    .dataframe tbody tr th {\n",
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       "    }\n",
       "\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>373.224425</td>\n",
       "      <td>57.038397</td>\n",
       "      <td>1.661701</td>\n",
       "      <td>15.535906</td>\n",
       "      <td>9.479706</td>\n",
       "      <td>0.240246</td>\n",
       "      <td>2.963034</td>\n",
       "      <td>6.496651</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>2025-02-02 09:31:08.311493</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  373.224425  57.038397  1.661701  15.535906   \n",
       "\n",
       "0 FeOT_wtpc  MnO_wtpc  MgO_wtpc  CaO_wtpc  ... KHOSg opt  KOSg opt KOSg2 opt  \\\n",
       "0  9.479706  0.240246  2.963034  6.496651  ...  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  2025-02-02 09:31:08.311493  \n",
       "\n",
       "[1 rows x 173 columns]"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# choose the options I want - everything else will use the default options\n",
    "my_models = [['species X solubility','Ar_Rhyolite_HughesIP']]\n",
    "\n",
    "# turn to dataframe with correct column headers and indexes    \n",
    "my_models = vf.make_df_and_add_model_defaults(my_models)\n",
    "\n",
    "# runs the calculation\n",
    "vf.calc_Pvsat(my_analysis,models=my_models)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "And Pvsat changed from 577 bar (basalt) to 373 bar (rhyolite).\n",
    "\n",
    "### Ne in basalt\n",
    "\n",
    "Instead we can change \"X\" to Ne in basalt..."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "<div>\n",
       "<style scoped>\n",
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       "    }\n",
       "\n",
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       "    }\n",
       "\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>460.29012</td>\n",
       "      <td>57.038397</td>\n",
       "      <td>1.661701</td>\n",
       "      <td>15.535906</td>\n",
       "      <td>9.479706</td>\n",
       "      <td>0.240246</td>\n",
       "      <td>2.963034</td>\n",
       "      <td>6.496651</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>2025-02-02 09:32:53.992964</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  460.29012  57.038397  1.661701  15.535906   \n",
       "\n",
       "0 FeOT_wtpc  MnO_wtpc  MgO_wtpc  CaO_wtpc  ... KHOSg opt  KOSg opt KOSg2 opt  \\\n",
       "0  9.479706  0.240246  2.963034  6.496651  ...  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  2025-02-02 09:32:53.992964  \n",
       "\n",
       "[1 rows x 173 columns]"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# choose the options I want - everything else will use the default options\n",
    "my_models = [['species X','Ne'],['species X solubility','Ne_Basalt_HughesIP']]\n",
    "\n",
    "# turn to dataframe with correct column headers and indexes    \n",
    "my_models = vf.make_df_and_add_model_defaults(my_models)\n",
    "\n",
    "# runs the calculation\n",
    "vf.calc_Pvsat(my_analysis,models=my_models)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Ne in rhyolite\n",
    "\n",
    "... or rhyolite"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\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>351.507227</td>\n",
       "      <td>57.038397</td>\n",
       "      <td>1.661701</td>\n",
       "      <td>15.535906</td>\n",
       "      <td>9.479706</td>\n",
       "      <td>0.240246</td>\n",
       "      <td>2.963034</td>\n",
       "      <td>6.496651</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>2025-02-02 09:33:33.612770</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  351.507227  57.038397  1.661701  15.535906   \n",
       "\n",
       "0 FeOT_wtpc  MnO_wtpc  MgO_wtpc  CaO_wtpc  ... KHOSg opt  KOSg opt KOSg2 opt  \\\n",
       "0  9.479706  0.240246  2.963034  6.496651  ...  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  2025-02-02 09:33:33.612770  \n",
       "\n",
       "[1 rows x 173 columns]"
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# choose the options I want - everything else will use the default options\n",
    "my_models = [['species X','Ne'],['species X solubility','Ne_Rhyolite_HughesIP']]\n",
    "\n",
    "# turn to dataframe with correct column headers and indexes    \n",
    "my_models = vf.make_df_and_add_model_defaults(my_models)\n",
    "\n",
    "# runs the calculation\n",
    "vf.calc_Pvsat(my_analysis,models=my_models)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Potential errors\n",
    "\n",
    "Note that you can mix and match the 'species X' and 'species X solubility' so that you have the molecular mass for Ar with the solubility constant of Ne in basalt... so be careful! In the future the fugacity coefficient could also be changed, but currently \"X\" can only be treated as an ideal gas."
   ]
  }
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