{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "a73c4346-37c0-48a6-a496-6a3c9086a52d",
   "metadata": {},
   "source": [
    "# Olivine-Liquid Hygrometry\n",
    "- This workbook shows how to perform calculations for Olivine-Liquid hygrometry\n",
    "- You can download the Excel spreadsheet here: https://github.com/PennyWieser/Thermobar/blob/main/docs/Examples/Liquid_Ol_Liq_Themometry/Liquid_only_Thermometry.xlsx"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "18ef2762-4944-4d08-9cb1-e0e4ccc9b0c5",
   "metadata": {},
   "source": [
    "### You need to install Thermobar once on your machine, if you haven't done this yet, uncomment the line below (remove the #)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "53e29324-cafb-4bc7-8fb0-a2f40a0a8987",
   "metadata": {},
   "outputs": [],
   "source": [
    "#!pip install Thermobar"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "81a1a82f-2075-44fb-b2b3-1da72c1778e8",
   "metadata": {},
   "outputs": [],
   "source": [
    "# Loading various python things\n",
    "import numpy as np\n",
    "import pandas as pd\n",
    "import matplotlib.pyplot as plt\n",
    "import Thermobar as pt"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "e84c94fd-5554-4570-b03d-09b2eeb06b51",
   "metadata": {},
   "outputs": [],
   "source": [
    "# Setting plotting parameters\n",
    "# This sets some plotting things\n",
    "plt.rcParams[\"font.family\"] = 'arial'\n",
    "plt.rcParams[\"font.size\"] =12\n",
    "plt.rcParams[\"mathtext.default\"] = \"regular\"\n",
    "plt.rcParams[\"mathtext.fontset\"] = \"dejavusans\"\n",
    "plt.rcParams['patch.linewidth'] = 1\n",
    "plt.rcParams['axes.linewidth'] = 1 \n",
    "plt.rcParams[\"xtick.direction\"] = \"in\"\n",
    "plt.rcParams[\"ytick.direction\"] = \"in\"\n",
    "plt.rcParams[\"ytick.direction\"] = \"in\"\n",
    "plt.rcParams[\"xtick.major.size\"] = 6 # Sets length of ticks\n",
    "plt.rcParams[\"ytick.major.size\"] = 4 # Sets length of ticks\n",
    "plt.rcParams[\"ytick.labelsize\"] = 12 # Sets size of numbers on tick marks\n",
    "plt.rcParams[\"xtick.labelsize\"] = 12 # Sets size of numbers on tick marks\n",
    "plt.rcParams[\"axes.titlesize\"] = 14 # Overall title\n",
    "plt.rcParams[\"axes.labelsize\"] = 14 # Axes labels"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "aba9a301-d3b9-46dd-ba2e-2f9bfdd6d72c",
   "metadata": {},
   "source": [
    "## Step 1 - load data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "31b100b6-c286-4776-a531-3fa17d85f30d",
   "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>SiO2_Ol</th>\n",
       "      <th>TiO2_Ol</th>\n",
       "      <th>Al2O3_Ol</th>\n",
       "      <th>FeOt_Ol</th>\n",
       "      <th>MnO_Ol</th>\n",
       "      <th>MgO_Ol</th>\n",
       "      <th>CaO_Ol</th>\n",
       "      <th>Na2O_Ol</th>\n",
       "      <th>K2O_Ol</th>\n",
       "      <th>Cr2O3_Ol</th>\n",
       "      <th>NiO_Ol</th>\n",
       "      <th>Sample_ID_Ol</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>40.5</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.08</td>\n",
       "      <td>12.40</td>\n",
       "      <td>0.17</td>\n",
       "      <td>47.4</td>\n",
       "      <td>0.30</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0</td>\n",
       "      <td>0.03</td>\n",
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       "      <th>1</th>\n",
       "      <td>41.3</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.11</td>\n",
       "      <td>9.59</td>\n",
       "      <td>0.14</td>\n",
       "      <td>50.2</td>\n",
       "      <td>0.31</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>39.7</td>\n",
       "      <td>0.05</td>\n",
       "      <td>0.11</td>\n",
       "      <td>15.60</td>\n",
       "      <td>0.18</td>\n",
       "      <td>44.5</td>\n",
       "      <td>0.31</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>40.5</td>\n",
       "      <td>0.05</td>\n",
       "      <td>0.10</td>\n",
       "      <td>13.20</td>\n",
       "      <td>0.18</td>\n",
       "      <td>46.8</td>\n",
       "      <td>0.29</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0</td>\n",
       "      <td>0.02</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>40.5</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.10</td>\n",
       "      <td>9.41</td>\n",
       "      <td>0.10</td>\n",
       "      <td>49.3</td>\n",
       "      <td>0.31</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   SiO2_Ol  TiO2_Ol  Al2O3_Ol  FeOt_Ol  MnO_Ol  MgO_Ol  CaO_Ol  Na2O_Ol  \\\n",
       "0     40.5     0.02      0.08    12.40    0.17    47.4    0.30      0.0   \n",
       "1     41.3     0.03      0.11     9.59    0.14    50.2    0.31      0.0   \n",
       "2     39.7     0.05      0.11    15.60    0.18    44.5    0.31      0.0   \n",
       "3     40.5     0.05      0.10    13.20    0.18    46.8    0.29      0.0   \n",
       "4     40.5     0.00      0.10     9.41    0.10    49.3    0.31      0.0   \n",
       "\n",
       "   K2O_Ol  Cr2O3_Ol  NiO_Ol  Sample_ID_Ol  \n",
       "0       0      0.03     0.0             0  \n",
       "1       0      0.00     0.0             1  \n",
       "2       0      0.03     0.0             2  \n",
       "3       0      0.02     0.0             3  \n",
       "4       0      0.00     0.0             4  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>Al2O3_Liq</th>\n",
       "      <th>FeOt_Liq</th>\n",
       "      <th>MnO_Liq</th>\n",
       "      <th>MgO_Liq</th>\n",
       "      <th>CaO_Liq</th>\n",
       "      <th>Na2O_Liq</th>\n",
       "      <th>K2O_Liq</th>\n",
       "      <th>Cr2O3_Liq</th>\n",
       "      <th>P2O5_Liq</th>\n",
       "      <th>H2O_Liq</th>\n",
       "      <th>Fe3Fet_Liq</th>\n",
       "      <th>NiO_Liq</th>\n",
       "      <th>CoO_Liq</th>\n",
       "      <th>CO2_Liq</th>\n",
       "      <th>Sample_ID_Liq</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>57.023602</td>\n",
       "      <td>0.623106</td>\n",
       "      <td>16.332899</td>\n",
       "      <td>4.36174</td>\n",
       "      <td>0.103851</td>\n",
       "      <td>4.19180</td>\n",
       "      <td>6.94858</td>\n",
       "      <td>3.59702</td>\n",
       "      <td>0.896895</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.226584</td>\n",
       "      <td>5.59</td>\n",
       "      <td>0.2</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>57.658600</td>\n",
       "      <td>0.654150</td>\n",
       "      <td>17.194799</td>\n",
       "      <td>3.90621</td>\n",
       "      <td>0.084105</td>\n",
       "      <td>2.86892</td>\n",
       "      <td>5.91538</td>\n",
       "      <td>3.85948</td>\n",
       "      <td>1.018600</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.214935</td>\n",
       "      <td>6.55</td>\n",
       "      <td>0.2</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>60.731201</td>\n",
       "      <td>0.862054</td>\n",
       "      <td>17.144199</td>\n",
       "      <td>4.07781</td>\n",
       "      <td>0.077488</td>\n",
       "      <td>2.50867</td>\n",
       "      <td>5.22075</td>\n",
       "      <td>4.45556</td>\n",
       "      <td>1.414160</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.319638</td>\n",
       "      <td>3.14</td>\n",
       "      <td>0.2</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>61.532799</td>\n",
       "      <td>0.440860</td>\n",
       "      <td>16.508801</td>\n",
       "      <td>3.32990</td>\n",
       "      <td>0.037520</td>\n",
       "      <td>1.64150</td>\n",
       "      <td>4.34294</td>\n",
       "      <td>4.40860</td>\n",
       "      <td>1.407000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.215740</td>\n",
       "      <td>6.20</td>\n",
       "      <td>0.2</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>52.969101</td>\n",
       "      <td>0.803412</td>\n",
       "      <td>17.563000</td>\n",
       "      <td>5.93217</td>\n",
       "      <td>0.149472</td>\n",
       "      <td>3.78351</td>\n",
       "      <td>7.65110</td>\n",
       "      <td>3.80219</td>\n",
       "      <td>0.551178</td>\n",
       "      <td>0.037368</td>\n",
       "      <td>0.196182</td>\n",
       "      <td>6.58</td>\n",
       "      <td>0.2</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4</td>\n",
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      ],
      "text/plain": [
       "    SiO2_Liq  TiO2_Liq  Al2O3_Liq  FeOt_Liq   MnO_Liq  MgO_Liq  CaO_Liq  \\\n",
       "0  57.023602  0.623106  16.332899   4.36174  0.103851  4.19180  6.94858   \n",
       "1  57.658600  0.654150  17.194799   3.90621  0.084105  2.86892  5.91538   \n",
       "2  60.731201  0.862054  17.144199   4.07781  0.077488  2.50867  5.22075   \n",
       "3  61.532799  0.440860  16.508801   3.32990  0.037520  1.64150  4.34294   \n",
       "4  52.969101  0.803412  17.563000   5.93217  0.149472  3.78351  7.65110   \n",
       "\n",
       "   Na2O_Liq   K2O_Liq  Cr2O3_Liq  P2O5_Liq  H2O_Liq  Fe3Fet_Liq  NiO_Liq  \\\n",
       "0   3.59702  0.896895   0.000000  0.226584     5.59         0.2      0.0   \n",
       "1   3.85948  1.018600   0.000000  0.214935     6.55         0.2      0.0   \n",
       "2   4.45556  1.414160   0.000000  0.319638     3.14         0.2      0.0   \n",
       "3   4.40860  1.407000   0.000000  0.215740     6.20         0.2      0.0   \n",
       "4   3.80219  0.551178   0.037368  0.196182     6.58         0.2      0.0   \n",
       "\n",
       "   CoO_Liq  CO2_Liq  Sample_ID_Liq  \n",
       "0      0.0      0.0              0  \n",
       "1      0.0      0.0              1  \n",
       "2      0.0      0.0              2  \n",
       "3      0.0      0.0              3  \n",
       "4      0.0      0.0              4  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "out=pt.import_excel('Liquid_only_Thermometry.xlsx', sheet_name=\"Ol-Liq\")\n",
    "my_input=out['my_input']\n",
    "myLiquids1=out['Liqs']\n",
    "myOls1=out['Ols']\n",
    "display(myOls1.head())\n",
    "display(myLiquids1.head())"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "c915a94c-057a-4abf-851e-0476b18a5335",
   "metadata": {},
   "source": [
    "## Example 1 - Simple calculation for just the H2O content of the liquid\n",
    "- outputs just the wt% H2O in the liquid, using the hygrometer of Gavrilenko et al. (2016)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "6a4cd8e5-1255-43a5-9683-ab279d2b81bb",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0    2.030582\n",
       "1    1.364482\n",
       "2    0.344844\n",
       "3   -0.344697\n",
       "4    2.860205\n",
       "5    1.508569\n",
       "6   -1.769123\n",
       "7    1.909273\n",
       "8    0.834843\n",
       "9    2.860872\n",
       "dtype: float64"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "H2O_Calc_Thermobar=pt.calculate_ol_liq_hygr(liq_comps=myLiquids1, ol_comps=myOls1, \n",
    "                                               equationH=\"H_Gavr2016\")\n",
    "H2O_Calc_Thermobar"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b4cc2b0e-2dc2-4a88-9982-94a5894b9cd8",
   "metadata": {},
   "source": [
    "## Example 2 - Melt matching\n",
    "- in reality, you may not have olivine-liquid pairs that you know are in equilibrium. \n",
    "- Instead, you can feed in all measured olivines and liquids, and it will pair up all possible matches\n",
    "- For the equilibrium tests, if you want to use Toplis, you need a temperature\n",
    "- In this example, we use a constant temperature"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "974e7e66-ee60-477b-8c96-60dafc4db06f",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Considering N=10 Ol & N=10 Liqs, which is a total of N=100 Liq- Ol pairs, be patient if this is >>1 million!\n",
      "You have not selected a pressure, so we have calculated Toplis Kd at 1kbar\n"
     ]
    },
    {
     "data": {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>H2O_calc</th>\n",
       "      <th>Temp used for calcs</th>\n",
       "      <th>P used for calcs</th>\n",
       "      <th>Kd Meas</th>\n",
       "      <th>Kd calc (Toplis)</th>\n",
       "      <th>ΔKd, Toplis (M-P)</th>\n",
       "      <th>ΔKd, Roeder (M-P)</th>\n",
       "      <th>ΔKd, Matzen (M-P)</th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>...</th>\n",
       "      <th>ID_Ol</th>\n",
       "      <th>Si_Ol_cat_frac</th>\n",
       "      <th>Mg_Ol_cat_frac</th>\n",
       "      <th>Fet_Ol_cat_frac</th>\n",
       "      <th>Ca_Ol_cat_frac</th>\n",
       "      <th>Al_Ol_cat_frac</th>\n",
       "      <th>Na_Ol_cat_frac</th>\n",
       "      <th>K_Ol_cat_frac</th>\n",
       "      <th>Mn_Ol_cat_frac</th>\n",
       "      <th>Ti_Ol_cat_frac</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>2.030582</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.314264</td>\n",
       "      <td>0.326180</td>\n",
       "      <td>-0.011916</td>\n",
       "      <td>0.014264</td>\n",
       "      <td>-0.025736</td>\n",
       "      <td>57.023602</td>\n",
       "      <td>0.623106</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.331677</td>\n",
       "      <td>0.578691</td>\n",
       "      <td>0.084925</td>\n",
       "      <td>0.002632</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1.682297</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.240169</td>\n",
       "      <td>0.327530</td>\n",
       "      <td>-0.087362</td>\n",
       "      <td>-0.059831</td>\n",
       "      <td>-0.099831</td>\n",
       "      <td>57.658600</td>\n",
       "      <td>0.654150</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.331677</td>\n",
       "      <td>0.578691</td>\n",
       "      <td>0.084925</td>\n",
       "      <td>0.002632</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.704945</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.201173</td>\n",
       "      <td>0.308546</td>\n",
       "      <td>-0.107373</td>\n",
       "      <td>-0.098827</td>\n",
       "      <td>-0.138827</td>\n",
       "      <td>60.731201</td>\n",
       "      <td>0.862054</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.331677</td>\n",
       "      <td>0.578691</td>\n",
       "      <td>0.084925</td>\n",
       "      <td>0.002632</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>-0.777583</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.161199</td>\n",
       "      <td>0.312636</td>\n",
       "      <td>-0.151436</td>\n",
       "      <td>-0.138801</td>\n",
       "      <td>-0.178801</td>\n",
       "      <td>61.532799</td>\n",
       "      <td>0.440860</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.331677</td>\n",
       "      <td>0.578691</td>\n",
       "      <td>0.084925</td>\n",
       "      <td>0.002632</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>3.105922</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.208562</td>\n",
       "      <td>0.334102</td>\n",
       "      <td>-0.125540</td>\n",
       "      <td>-0.091438</td>\n",
       "      <td>-0.131438</td>\n",
       "      <td>52.969101</td>\n",
       "      <td>0.803412</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.331677</td>\n",
       "      <td>0.578691</td>\n",
       "      <td>0.084925</td>\n",
       "      <td>0.002632</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>5 rows × 73 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "   H2O_calc  Temp used for calcs  P used for calcs   Kd Meas  \\\n",
       "0  2.030582                 1300                 1  0.314264   \n",
       "1  1.682297                 1300                 1  0.240169   \n",
       "2  0.704945                 1300                 1  0.201173   \n",
       "3 -0.777583                 1300                 1  0.161199   \n",
       "4  3.105922                 1300                 1  0.208562   \n",
       "\n",
       "   Kd calc (Toplis)  ΔKd, Toplis (M-P)  ΔKd, Roeder (M-P)  ΔKd, Matzen (M-P)  \\\n",
       "0          0.326180          -0.011916           0.014264          -0.025736   \n",
       "1          0.327530          -0.087362          -0.059831          -0.099831   \n",
       "2          0.308546          -0.107373          -0.098827          -0.138827   \n",
       "3          0.312636          -0.151436          -0.138801          -0.178801   \n",
       "4          0.334102          -0.125540          -0.091438          -0.131438   \n",
       "\n",
       "    SiO2_Liq  TiO2_Liq  ...  ID_Ol  Si_Ol_cat_frac  Mg_Ol_cat_frac  \\\n",
       "0  57.023602  0.623106  ...    0.0        0.331677        0.578691   \n",
       "1  57.658600  0.654150  ...    0.0        0.331677        0.578691   \n",
       "2  60.731201  0.862054  ...    0.0        0.331677        0.578691   \n",
       "3  61.532799  0.440860  ...    0.0        0.331677        0.578691   \n",
       "4  52.969101  0.803412  ...    0.0        0.331677        0.578691   \n",
       "\n",
       "   Fet_Ol_cat_frac  Ca_Ol_cat_frac  Al_Ol_cat_frac  Na_Ol_cat_frac  \\\n",
       "0         0.084925        0.002632        0.000772             0.0   \n",
       "1         0.084925        0.002632        0.000772             0.0   \n",
       "2         0.084925        0.002632        0.000772             0.0   \n",
       "3         0.084925        0.002632        0.000772             0.0   \n",
       "4         0.084925        0.002632        0.000772             0.0   \n",
       "\n",
       "   K_Ol_cat_frac  Mn_Ol_cat_frac  Ti_Ol_cat_frac  \n",
       "0            0.0        0.001179        0.000123  \n",
       "1            0.0        0.001179        0.000123  \n",
       "2            0.0        0.001179        0.000123  \n",
       "3            0.0        0.001179        0.000123  \n",
       "4            0.0        0.001179        0.000123  \n",
       "\n",
       "[5 rows x 73 columns]"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "H2O_Calc_Thermobar=pt.calculate_ol_liq_hygr_matching(liq_comps=myLiquids1, ol_comps=myOls1, \n",
    "                                               equationH=\"H_Gavr2016\", eq_tests=True,\n",
    "                                                    T=1300)\n",
    "H2O_Calc_Thermobar.head()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "47ec5b4c-9c80-4dc1-8fa2-2ae04a3c65bd",
   "metadata": {},
   "source": [
    "## We can also specify an olivine-liquid thermometer\n",
    "- The hygrometer isn't T sensitive, so once we have a H2O estimate, we can plug that into a liquid-olivine thermometer. That gives us a temp for solving equilibrium at"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "6814c5a2-fd26-411b-8b49-0570ead4b8f4",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Considering N=10 Ol & N=10 Liqs, which is a total of N=100 Liq- Ol pairs, be patient if this is >>1 million!\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\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>H2O_calc</th>\n",
       "      <th>T_K_calc</th>\n",
       "      <th>P used for calcs</th>\n",
       "      <th>Kd Meas</th>\n",
       "      <th>Kd calc (Toplis)</th>\n",
       "      <th>ΔKd, Toplis (M-P)</th>\n",
       "      <th>ΔKd, Roeder (M-P)</th>\n",
       "      <th>ΔKd, Matzen (M-P)</th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>...</th>\n",
       "      <th>Al_Ol_cat_frac</th>\n",
       "      <th>Na_Ol_cat_frac</th>\n",
       "      <th>K_Ol_cat_frac</th>\n",
       "      <th>Mn_Ol_cat_frac</th>\n",
       "      <th>Ti_Ol_cat_frac</th>\n",
       "      <th>DMg_Meas</th>\n",
       "      <th>CNML</th>\n",
       "      <th>CSiO2L</th>\n",
       "      <th>NF</th>\n",
       "      <th>Den_Beat93</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>2.030582</td>\n",
       "      <td>1306.094822</td>\n",
       "      <td>5</td>\n",
       "      <td>0.314264</td>\n",
       "      <td>0.331693</td>\n",
       "      <td>-0.017429</td>\n",
       "      <td>0.014264</td>\n",
       "      <td>-0.025736</td>\n",
       "      <td>57.023602</td>\n",
       "      <td>0.623106</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>9.490384</td>\n",
       "      <td>0.170076</td>\n",
       "      <td>0.556427</td>\n",
       "      <td>-0.760264</td>\n",
       "      <td>9.813745</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1.682297</td>\n",
       "      <td>1246.358585</td>\n",
       "      <td>5</td>\n",
       "      <td>0.240169</td>\n",
       "      <td>0.320346</td>\n",
       "      <td>-0.080177</td>\n",
       "      <td>-0.059831</td>\n",
       "      <td>-0.099831</td>\n",
       "      <td>57.658600</td>\n",
       "      <td>0.654150</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>13.711088</td>\n",
       "      <td>0.137693</td>\n",
       "      <td>0.568999</td>\n",
       "      <td>-0.815019</td>\n",
       "      <td>10.226597</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.704945</td>\n",
       "      <td>1278.487099</td>\n",
       "      <td>5</td>\n",
       "      <td>0.201173</td>\n",
       "      <td>0.308304</td>\n",
       "      <td>-0.107131</td>\n",
       "      <td>-0.098827</td>\n",
       "      <td>-0.138827</td>\n",
       "      <td>60.731201</td>\n",
       "      <td>0.862054</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>16.264149</td>\n",
       "      <td>0.121869</td>\n",
       "      <td>0.577797</td>\n",
       "      <td>-0.790522</td>\n",
       "      <td>10.330149</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>-0.777583</td>\n",
       "      <td>1196.823888</td>\n",
       "      <td>5</td>\n",
       "      <td>0.161199</td>\n",
       "      <td>0.295190</td>\n",
       "      <td>-0.133991</td>\n",
       "      <td>-0.138801</td>\n",
       "      <td>-0.178801</td>\n",
       "      <td>61.532799</td>\n",
       "      <td>0.440860</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>24.065168</td>\n",
       "      <td>0.097450</td>\n",
       "      <td>0.604665</td>\n",
       "      <td>-0.765547</td>\n",
       "      <td>10.732471</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>3.105922</td>\n",
       "      <td>1265.970449</td>\n",
       "      <td>5</td>\n",
       "      <td>0.208562</td>\n",
       "      <td>0.331112</td>\n",
       "      <td>-0.122550</td>\n",
       "      <td>-0.091438</td>\n",
       "      <td>-0.131438</td>\n",
       "      <td>52.969101</td>\n",
       "      <td>0.803412</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>10.410636</td>\n",
       "      <td>0.186517</td>\n",
       "      <td>0.522022</td>\n",
       "      <td>-0.840343</td>\n",
       "      <td>10.135819</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>5 rows × 78 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "   H2O_calc     T_K_calc  P used for calcs   Kd Meas  Kd calc (Toplis)  \\\n",
       "0  2.030582  1306.094822                 5  0.314264          0.331693   \n",
       "1  1.682297  1246.358585                 5  0.240169          0.320346   \n",
       "2  0.704945  1278.487099                 5  0.201173          0.308304   \n",
       "3 -0.777583  1196.823888                 5  0.161199          0.295190   \n",
       "4  3.105922  1265.970449                 5  0.208562          0.331112   \n",
       "\n",
       "   ΔKd, Toplis (M-P)  ΔKd, Roeder (M-P)  ΔKd, Matzen (M-P)   SiO2_Liq  \\\n",
       "0          -0.017429           0.014264          -0.025736  57.023602   \n",
       "1          -0.080177          -0.059831          -0.099831  57.658600   \n",
       "2          -0.107131          -0.098827          -0.138827  60.731201   \n",
       "3          -0.133991          -0.138801          -0.178801  61.532799   \n",
       "4          -0.122550          -0.091438          -0.131438  52.969101   \n",
       "\n",
       "   TiO2_Liq  ...  Al_Ol_cat_frac  Na_Ol_cat_frac  K_Ol_cat_frac  \\\n",
       "0  0.623106  ...        0.000772             0.0            0.0   \n",
       "1  0.654150  ...        0.000772             0.0            0.0   \n",
       "2  0.862054  ...        0.000772             0.0            0.0   \n",
       "3  0.440860  ...        0.000772             0.0            0.0   \n",
       "4  0.803412  ...        0.000772             0.0            0.0   \n",
       "\n",
       "   Mn_Ol_cat_frac  Ti_Ol_cat_frac   DMg_Meas      CNML    CSiO2L        NF  \\\n",
       "0        0.001179        0.000123   9.490384  0.170076  0.556427 -0.760264   \n",
       "1        0.001179        0.000123  13.711088  0.137693  0.568999 -0.815019   \n",
       "2        0.001179        0.000123  16.264149  0.121869  0.577797 -0.790522   \n",
       "3        0.001179        0.000123  24.065168  0.097450  0.604665 -0.765547   \n",
       "4        0.001179        0.000123  10.410636  0.186517  0.522022 -0.840343   \n",
       "\n",
       "   Den_Beat93  \n",
       "0    9.813745  \n",
       "1   10.226597  \n",
       "2   10.330149  \n",
       "3   10.732471  \n",
       "4   10.135819  \n",
       "\n",
       "[5 rows x 78 columns]"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "H2O_Calc_Teq22=pt.calculate_ol_liq_hygr_matching(liq_comps=myLiquids1, ol_comps=myOls1, \n",
    "                                               equationH=\"H_Gavr2016\",  equationT='T_Put2008_eq22',\n",
    "                                                 eq_tests=True, P=5,\n",
    "                                                    T=1300)\n",
    "H2O_Calc_Teq22.head()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "5f90f789-0643-4c1f-99f6-82502de9b60d",
   "metadata": {},
   "source": [
    "## Example 2b- Filtering these matches\n",
    "- This is all Ol-Liq matches, you probably want to filter based on your choice of Kd filter\n",
    "- First, lets plot up these equilibrium tests"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "810364fc-2dae-4928-9952-19788826d6ec",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Text(0.5, 0, 'ΔKd, Matzen (M-P)')"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 1000x300 with 3 Axes>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "fig, ((ax1, ax2, ax3)) = plt.subplots(1,3, figsize = (10,3), sharex=True) # adjust dimensions \n",
    "ax1.hist(H2O_Calc_Teq22['ΔKd, Roeder (M-P)'], ec='k')\n",
    "ax2.hist(H2O_Calc_Teq22['ΔKd, Toplis (M-P)'], ec='k')\n",
    "ax3.hist(H2O_Calc_Teq22['ΔKd, Matzen (M-P)'], ec='k')\n",
    "\n",
    "ax1.set_xlabel('ΔKd, Roeder (M-P)')\n",
    "ax2.set_xlabel('ΔKd, Toplis (M-P)')\n",
    "ax3.set_xlabel('ΔKd, Matzen (M-P)')\n"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "20baf63f-858b-4b1b-b953-629a0b75e871",
   "metadata": {},
   "source": [
    "### Now we can filter out based on common values"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "c8145aed-97f0-4ab5-9c3c-334930d7c57c",
   "metadata": {},
   "outputs": [],
   "source": [
    "H2O_Calc_Teq22_FiltRoedder=H2O_Calc_Teq22.loc[H2O_Calc_Teq22['ΔKd, Roeder (M-P)'].between(-0.03, 0.03)]\n",
    "H2O_Calc_Teq22_FiltToplis=H2O_Calc_Teq22.loc[H2O_Calc_Teq22['ΔKd, Toplis (M-P)'].between(-0.03, 0.03)]\n",
    "H2O_Calc_Teq22_FiltMatzen=H2O_Calc_Teq22.loc[H2O_Calc_Teq22['ΔKd, Matzen (M-P)'].between(-0.03, 0.03)]"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "1cfdfe1f-b656-46fe-adab-17c43c25c3af",
   "metadata": {},
   "source": [
    "## Now we can plot up values for this"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "c17a95db-1626-4ca7-be74-3bc156c5b616",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[<matplotlib.lines.Line2D at 0x1c0317ddd60>]"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 640x480 with 1 Axes>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "plt.plot(H2O_Calc_Teq22_FiltRoedder['Al2O3_Ol'], H2O_Calc_Teq22_FiltRoedder['H2O_calc'], 'ok')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "fb9a3046-1d59-414a-b331-d6e62fe3bd98",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Considering N=10 Ol & N=10 Liqs, which is a total of N=100 Liq- Ol pairs, be patient if this is >>1 million!\n",
      "You have not selected a pressure, so we have calculated Toplis Kd at 1kbar\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<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>H2O_calc</th>\n",
       "      <th>T_K_calc</th>\n",
       "      <th>P used for calcs</th>\n",
       "      <th>Kd Meas</th>\n",
       "      <th>Kd calc (Toplis)</th>\n",
       "      <th>ΔKd, Toplis (M-P)</th>\n",
       "      <th>ΔKd, Roeder (M-P)</th>\n",
       "      <th>ΔKd, Matzen (M-P)</th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>...</th>\n",
       "      <th>Al_Ol_cat_frac</th>\n",
       "      <th>Na_Ol_cat_frac</th>\n",
       "      <th>K_Ol_cat_frac</th>\n",
       "      <th>Mn_Ol_cat_frac</th>\n",
       "      <th>Ti_Ol_cat_frac</th>\n",
       "      <th>DMg_Meas</th>\n",
       "      <th>CNML</th>\n",
       "      <th>CSiO2L</th>\n",
       "      <th>NF</th>\n",
       "      <th>Den_Beat93</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>2.030582</td>\n",
       "      <td>1285.005221</td>\n",
       "      <td>1</td>\n",
       "      <td>0.314264</td>\n",
       "      <td>0.323039</td>\n",
       "      <td>-0.008775</td>\n",
       "      <td>0.014264</td>\n",
       "      <td>-0.025736</td>\n",
       "      <td>57.023602</td>\n",
       "      <td>0.623106</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>9.490384</td>\n",
       "      <td>0.170076</td>\n",
       "      <td>0.556427</td>\n",
       "      <td>-0.760264</td>\n",
       "      <td>9.813745</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1.682297</td>\n",
       "      <td>1225.765914</td>\n",
       "      <td>1</td>\n",
       "      <td>0.240169</td>\n",
       "      <td>0.311488</td>\n",
       "      <td>-0.071319</td>\n",
       "      <td>-0.059831</td>\n",
       "      <td>-0.099831</td>\n",
       "      <td>57.658600</td>\n",
       "      <td>0.654150</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>13.711088</td>\n",
       "      <td>0.137693</td>\n",
       "      <td>0.568999</td>\n",
       "      <td>-0.815019</td>\n",
       "      <td>10.226597</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.704945</td>\n",
       "      <td>1257.615992</td>\n",
       "      <td>1</td>\n",
       "      <td>0.201173</td>\n",
       "      <td>0.300042</td>\n",
       "      <td>-0.098869</td>\n",
       "      <td>-0.098827</td>\n",
       "      <td>-0.138827</td>\n",
       "      <td>60.731201</td>\n",
       "      <td>0.862054</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>16.264149</td>\n",
       "      <td>0.121869</td>\n",
       "      <td>0.577797</td>\n",
       "      <td>-0.790522</td>\n",
       "      <td>10.330149</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>-0.777583</td>\n",
       "      <td>1176.711359</td>\n",
       "      <td>1</td>\n",
       "      <td>0.161199</td>\n",
       "      <td>0.286619</td>\n",
       "      <td>-0.125420</td>\n",
       "      <td>-0.138801</td>\n",
       "      <td>-0.178801</td>\n",
       "      <td>61.532799</td>\n",
       "      <td>0.440860</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>24.065168</td>\n",
       "      <td>0.097450</td>\n",
       "      <td>0.604665</td>\n",
       "      <td>-0.765547</td>\n",
       "      <td>10.732471</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>3.105922</td>\n",
       "      <td>1245.204726</td>\n",
       "      <td>1</td>\n",
       "      <td>0.208562</td>\n",
       "      <td>0.322130</td>\n",
       "      <td>-0.113568</td>\n",
       "      <td>-0.091438</td>\n",
       "      <td>-0.131438</td>\n",
       "      <td>52.969101</td>\n",
       "      <td>0.803412</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>10.410636</td>\n",
       "      <td>0.186517</td>\n",
       "      <td>0.522022</td>\n",
       "      <td>-0.840343</td>\n",
       "      <td>10.135819</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>5 rows × 78 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "   H2O_calc     T_K_calc  P used for calcs   Kd Meas  Kd calc (Toplis)  \\\n",
       "0  2.030582  1285.005221                 1  0.314264          0.323039   \n",
       "1  1.682297  1225.765914                 1  0.240169          0.311488   \n",
       "2  0.704945  1257.615992                 1  0.201173          0.300042   \n",
       "3 -0.777583  1176.711359                 1  0.161199          0.286619   \n",
       "4  3.105922  1245.204726                 1  0.208562          0.322130   \n",
       "\n",
       "   ΔKd, Toplis (M-P)  ΔKd, Roeder (M-P)  ΔKd, Matzen (M-P)   SiO2_Liq  \\\n",
       "0          -0.008775           0.014264          -0.025736  57.023602   \n",
       "1          -0.071319          -0.059831          -0.099831  57.658600   \n",
       "2          -0.098869          -0.098827          -0.138827  60.731201   \n",
       "3          -0.125420          -0.138801          -0.178801  61.532799   \n",
       "4          -0.113568          -0.091438          -0.131438  52.969101   \n",
       "\n",
       "   TiO2_Liq  ...  Al_Ol_cat_frac  Na_Ol_cat_frac  K_Ol_cat_frac  \\\n",
       "0  0.623106  ...        0.000772             0.0            0.0   \n",
       "1  0.654150  ...        0.000772             0.0            0.0   \n",
       "2  0.862054  ...        0.000772             0.0            0.0   \n",
       "3  0.440860  ...        0.000772             0.0            0.0   \n",
       "4  0.803412  ...        0.000772             0.0            0.0   \n",
       "\n",
       "   Mn_Ol_cat_frac  Ti_Ol_cat_frac   DMg_Meas      CNML    CSiO2L        NF  \\\n",
       "0        0.001179        0.000123   9.490384  0.170076  0.556427 -0.760264   \n",
       "1        0.001179        0.000123  13.711088  0.137693  0.568999 -0.815019   \n",
       "2        0.001179        0.000123  16.264149  0.121869  0.577797 -0.790522   \n",
       "3        0.001179        0.000123  24.065168  0.097450  0.604665 -0.765547   \n",
       "4        0.001179        0.000123  10.410636  0.186517  0.522022 -0.840343   \n",
       "\n",
       "   Den_Beat93  \n",
       "0    9.813745  \n",
       "1   10.226597  \n",
       "2   10.330149  \n",
       "3   10.732471  \n",
       "4   10.135819  \n",
       "\n",
       "[5 rows x 78 columns]"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "H2O_Calc_Thermobar=pt.calculate_ol_liq_hygr_matching(liq_comps=myLiquids1, ol_comps=myOls1, \n",
    "                                               equationH=\"H_Gavr2016\", equationT=\"T_Put2008_eq22\",\n",
    "                                                     eq_tests=True)\n",
    "H2O_Calc_Thermobar.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "6c9a078b-d454-4456-ae6b-14be3321276f",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Column already exists in dataframe. Have ovewritten\n"
     ]
    }
   ],
   "source": [
    "CalcH2O=pt.calculate_ol_liq_hygr(meltmatch=H2O_Calc_Thermobar,\n",
    "   equationH=\"H_Gavr2016\", P=5, T=1300)\n",
    "CalcH2O"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "c774cb47-5fda-4662-908c-855f288b2afa",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>H2O_calc</th>\n",
       "      <th>T_K_calc</th>\n",
       "      <th>P used for calcs</th>\n",
       "      <th>Kd Meas</th>\n",
       "      <th>Kd calc (Toplis)</th>\n",
       "      <th>ΔKd, Toplis (M-P)</th>\n",
       "      <th>ΔKd, Roeder (M-P)</th>\n",
       "      <th>ΔKd, Matzen (M-P)</th>\n",
       "      <th>SiO2_Liq</th>\n",
       "      <th>TiO2_Liq</th>\n",
       "      <th>...</th>\n",
       "      <th>Al_Ol_cat_frac</th>\n",
       "      <th>Na_Ol_cat_frac</th>\n",
       "      <th>K_Ol_cat_frac</th>\n",
       "      <th>Mn_Ol_cat_frac</th>\n",
       "      <th>Ti_Ol_cat_frac</th>\n",
       "      <th>DMg_Meas</th>\n",
       "      <th>CNML</th>\n",
       "      <th>CSiO2L</th>\n",
       "      <th>NF</th>\n",
       "      <th>Den_Beat93</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>2.030582</td>\n",
       "      <td>1285.005221</td>\n",
       "      <td>1</td>\n",
       "      <td>0.314264</td>\n",
       "      <td>0.323039</td>\n",
       "      <td>-0.008775</td>\n",
       "      <td>0.014264</td>\n",
       "      <td>-0.025736</td>\n",
       "      <td>57.023602</td>\n",
       "      <td>0.623106</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>9.490384</td>\n",
       "      <td>0.170076</td>\n",
       "      <td>0.556427</td>\n",
       "      <td>-0.760264</td>\n",
       "      <td>9.813745</td>\n",
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       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1.682297</td>\n",
       "      <td>1225.765914</td>\n",
       "      <td>1</td>\n",
       "      <td>0.240169</td>\n",
       "      <td>0.311488</td>\n",
       "      <td>-0.071319</td>\n",
       "      <td>-0.059831</td>\n",
       "      <td>-0.099831</td>\n",
       "      <td>57.658600</td>\n",
       "      <td>0.654150</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>13.711088</td>\n",
       "      <td>0.137693</td>\n",
       "      <td>0.568999</td>\n",
       "      <td>-0.815019</td>\n",
       "      <td>10.226597</td>\n",
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       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.704945</td>\n",
       "      <td>1257.615992</td>\n",
       "      <td>1</td>\n",
       "      <td>0.201173</td>\n",
       "      <td>0.300042</td>\n",
       "      <td>-0.098869</td>\n",
       "      <td>-0.098827</td>\n",
       "      <td>-0.138827</td>\n",
       "      <td>60.731201</td>\n",
       "      <td>0.862054</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>16.264149</td>\n",
       "      <td>0.121869</td>\n",
       "      <td>0.577797</td>\n",
       "      <td>-0.790522</td>\n",
       "      <td>10.330149</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>-0.777583</td>\n",
       "      <td>1176.711359</td>\n",
       "      <td>1</td>\n",
       "      <td>0.161199</td>\n",
       "      <td>0.286619</td>\n",
       "      <td>-0.125420</td>\n",
       "      <td>-0.138801</td>\n",
       "      <td>-0.178801</td>\n",
       "      <td>61.532799</td>\n",
       "      <td>0.440860</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>24.065168</td>\n",
       "      <td>0.097450</td>\n",
       "      <td>0.604665</td>\n",
       "      <td>-0.765547</td>\n",
       "      <td>10.732471</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>3.105922</td>\n",
       "      <td>1245.204726</td>\n",
       "      <td>1</td>\n",
       "      <td>0.208562</td>\n",
       "      <td>0.322130</td>\n",
       "      <td>-0.113568</td>\n",
       "      <td>-0.091438</td>\n",
       "      <td>-0.131438</td>\n",
       "      <td>52.969101</td>\n",
       "      <td>0.803412</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "      <td>0.186517</td>\n",
       "      <td>0.522022</td>\n",
       "      <td>-0.840343</td>\n",
       "      <td>10.135819</td>\n",
       "    </tr>\n",
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       "</table>\n",
       "<p>5 rows × 78 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "   H2O_calc     T_K_calc  P used for calcs   Kd Meas  Kd calc (Toplis)  \\\n",
       "0  2.030582  1285.005221                 1  0.314264          0.323039   \n",
       "1  1.682297  1225.765914                 1  0.240169          0.311488   \n",
       "2  0.704945  1257.615992                 1  0.201173          0.300042   \n",
       "3 -0.777583  1176.711359                 1  0.161199          0.286619   \n",
       "4  3.105922  1245.204726                 1  0.208562          0.322130   \n",
       "\n",
       "   ΔKd, Toplis (M-P)  ΔKd, Roeder (M-P)  ΔKd, Matzen (M-P)   SiO2_Liq  \\\n",
       "0          -0.008775           0.014264          -0.025736  57.023602   \n",
       "1          -0.071319          -0.059831          -0.099831  57.658600   \n",
       "2          -0.098869          -0.098827          -0.138827  60.731201   \n",
       "3          -0.125420          -0.138801          -0.178801  61.532799   \n",
       "4          -0.113568          -0.091438          -0.131438  52.969101   \n",
       "\n",
       "   TiO2_Liq  ...  Al_Ol_cat_frac  Na_Ol_cat_frac  K_Ol_cat_frac  \\\n",
       "0  0.623106  ...        0.000772             0.0            0.0   \n",
       "1  0.654150  ...        0.000772             0.0            0.0   \n",
       "2  0.862054  ...        0.000772             0.0            0.0   \n",
       "3  0.440860  ...        0.000772             0.0            0.0   \n",
       "4  0.803412  ...        0.000772             0.0            0.0   \n",
       "\n",
       "   Mn_Ol_cat_frac  Ti_Ol_cat_frac   DMg_Meas      CNML    CSiO2L        NF  \\\n",
       "0        0.001179        0.000123   9.490384  0.170076  0.556427 -0.760264   \n",
       "1        0.001179        0.000123  13.711088  0.137693  0.568999 -0.815019   \n",
       "2        0.001179        0.000123  16.264149  0.121869  0.577797 -0.790522   \n",
       "3        0.001179        0.000123  24.065168  0.097450  0.604665 -0.765547   \n",
       "4        0.001179        0.000123  10.410636  0.186517  0.522022 -0.840343   \n",
       "\n",
       "   Den_Beat93  \n",
       "0    9.813745  \n",
       "1   10.226597  \n",
       "2   10.330149  \n",
       "3   10.732471  \n",
       "4   10.135819  \n",
       "\n",
       "[5 rows x 78 columns]"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "H2O_Calc_Thermobar.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "67b8c13e-2868-41cb-aa85-e79c4490d397",
   "metadata": {},
   "outputs": [],
   "source": [
    "Liq_Ols=H2O_Calc_Thermobar\n",
    "import inspect\n",
    "func = pt.Liquid_olivine_hygr_funcs_by_name[\"H_Gavr2016\"]\n",
    "sig=inspect.signature(func)\n",
    "kwargs = {name: Liq_Ols[name] for name, p in sig.parameters.items() if p.kind == inspect.Parameter.KEYWORD_ONLY}\n",
    "H2O_Calc_np=func(**kwargs)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "9ccb1417-44b5-4470-83ee-80e833a4ccde",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([ 2.03058223,  1.68229723,  0.70494526, -0.77758337,  3.10592163,\n",
       "        2.61247201,  1.7569024 ,  2.65237953,  2.97082766,  3.4382364 ,\n",
       "        1.76002335,  1.36448163,  0.34484373, -1.21046986,  2.86020533,\n",
       "        2.33649615,  1.43635461,  2.40467736,  2.70382963,  3.24578146,\n",
       "        1.76002335,  1.36448163,  0.34484373, -1.21046986,  2.86020533,\n",
       "        2.33649615,  1.43635461,  2.40467736,  2.70382963,  3.24578146,\n",
       "        2.30114112,  2.00011282,  1.06504679, -0.34469688,  3.35163792,\n",
       "        2.88844787,  2.07745018,  2.9000817 ,  3.2378257 ,  3.63069135,\n",
       "        1.76002335,  1.36448163,  0.34484373, -1.21046986,  2.86020533,\n",
       "        2.33649615,  1.43635461,  2.40467736,  2.70382963,  3.24578146,\n",
       "        0.94834669,  0.41103486, -0.73546085, -2.50912934,  2.12305644,\n",
       "        1.50856857,  0.47471126,  1.66157084,  1.90283551,  2.66841664,\n",
       "       -0.9455655 , -1.81367429, -3.25617155, -5.53933479,  0.40304236,\n",
       "       -0.42326244, -1.76912324, -0.07234437,  0.03384924,  1.32123206,\n",
       "        1.21890558,  0.72885045, -0.37535933, -2.07624285,  2.36877274,\n",
       "        1.78454443,  0.79525904,  1.90927301,  2.16983355,  2.86087158,\n",
       "       -0.13388885, -0.86022751, -2.17586697, -4.24067531,  1.14019125,\n",
       "        0.40466514, -0.80747988,  0.67076215,  0.83484336,  1.89859688,\n",
       "        1.21890558,  0.72885045, -0.37535933, -2.07624285,  2.36877274,\n",
       "        1.78454443,  0.79525904,  1.90927301,  2.16983355,  2.86087158])"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "H2O_Calc_np"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "38082053-a605-4489-bc1f-eb8252317f8b",
   "metadata": {},
   "source": [
    "## Example 2 - Calculating equilibrium tests\n",
    "- In this example, we calculate equilibrium tests, as water contents calculated from non-equilibrium pairs are likely to be nonsense.\n",
    "- A variety of options are included for calculating Kd bewteen olivine and liquid, P and T are needed for Toplis Kd parameterization, here we enter fixed values (in kbar and K)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "d9db54d0-86e8-4ebb-8c58-05486b37c5f4",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>H2O_calc</th>\n",
       "      <th>Temp used for calcs</th>\n",
       "      <th>P used for calcs</th>\n",
       "      <th>Kd Meas</th>\n",
       "      <th>Kd calc (Toplis)</th>\n",
       "      <th>ΔKd, Toplis (M-P)</th>\n",
       "      <th>ΔKd, Roeder (M-P)</th>\n",
       "      <th>ΔKd, Matzen (M-P)</th>\n",
       "      <th>SiO2_Ol</th>\n",
       "      <th>TiO2_Ol</th>\n",
       "      <th>...</th>\n",
       "      <th>Mg_Number_Liq_Fe3</th>\n",
       "      <th>Si_Ol_cat_frac</th>\n",
       "      <th>Mg_Ol_cat_frac</th>\n",
       "      <th>Fet_Ol_cat_frac</th>\n",
       "      <th>Ca_Ol_cat_frac</th>\n",
       "      <th>Al_Ol_cat_frac</th>\n",
       "      <th>Na_Ol_cat_frac</th>\n",
       "      <th>K_Ol_cat_frac</th>\n",
       "      <th>Mn_Ol_cat_frac</th>\n",
       "      <th>Ti_Ol_cat_frac</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>2.030582</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.314264</td>\n",
       "      <td>0.326180</td>\n",
       "      <td>-0.011916</td>\n",
       "      <td>0.014264</td>\n",
       "      <td>-0.025736</td>\n",
       "      <td>40.5</td>\n",
       "      <td>0.02</td>\n",
       "      <td>...</td>\n",
       "      <td>0.681666</td>\n",
       "      <td>0.331677</td>\n",
       "      <td>0.578691</td>\n",
       "      <td>0.084925</td>\n",
       "      <td>0.002632</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1.364482</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.175383</td>\n",
       "      <td>0.321910</td>\n",
       "      <td>-0.146527</td>\n",
       "      <td>-0.124617</td>\n",
       "      <td>-0.164617</td>\n",
       "      <td>41.3</td>\n",
       "      <td>0.03</td>\n",
       "      <td>...</td>\n",
       "      <td>0.620707</td>\n",
       "      <td>0.331038</td>\n",
       "      <td>0.599846</td>\n",
       "      <td>0.064284</td>\n",
       "      <td>0.002662</td>\n",
       "      <td>0.001039</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000950</td>\n",
       "      <td>0.000181</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.344844</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.269582</td>\n",
       "      <td>0.314838</td>\n",
       "      <td>-0.045256</td>\n",
       "      <td>-0.030418</td>\n",
       "      <td>-0.070418</td>\n",
       "      <td>39.7</td>\n",
       "      <td>0.05</td>\n",
       "      <td>...</td>\n",
       "      <td>0.578196</td>\n",
       "      <td>0.331560</td>\n",
       "      <td>0.554039</td>\n",
       "      <td>0.108956</td>\n",
       "      <td>0.002774</td>\n",
       "      <td>0.001083</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001273</td>\n",
       "      <td>0.000314</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>-0.344697</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.173799</td>\n",
       "      <td>0.314138</td>\n",
       "      <td>-0.140339</td>\n",
       "      <td>-0.126201</td>\n",
       "      <td>-0.166201</td>\n",
       "      <td>40.5</td>\n",
       "      <td>0.05</td>\n",
       "      <td>...</td>\n",
       "      <td>0.523445</td>\n",
       "      <td>0.332170</td>\n",
       "      <td>0.572216</td>\n",
       "      <td>0.090539</td>\n",
       "      <td>0.002548</td>\n",
       "      <td>0.000967</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001250</td>\n",
       "      <td>0.000309</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>2.860205</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.152172</td>\n",
       "      <td>0.328355</td>\n",
       "      <td>-0.176184</td>\n",
       "      <td>-0.147828</td>\n",
       "      <td>-0.187828</td>\n",
       "      <td>40.5</td>\n",
       "      <td>0.00</td>\n",
       "      <td>...</td>\n",
       "      <td>0.586967</td>\n",
       "      <td>0.330886</td>\n",
       "      <td>0.600452</td>\n",
       "      <td>0.064294</td>\n",
       "      <td>0.002714</td>\n",
       "      <td>0.000963</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000692</td>\n",
       "      <td>0.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>1.508569</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.159554</td>\n",
       "      <td>0.332767</td>\n",
       "      <td>-0.173213</td>\n",
       "      <td>-0.140446</td>\n",
       "      <td>-0.180446</td>\n",
       "      <td>40.5</td>\n",
       "      <td>0.02</td>\n",
       "      <td>...</td>\n",
       "      <td>0.565465</td>\n",
       "      <td>0.331178</td>\n",
       "      <td>0.591229</td>\n",
       "      <td>0.072488</td>\n",
       "      <td>0.002979</td>\n",
       "      <td>0.000964</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001039</td>\n",
       "      <td>0.000123</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>-1.769123</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.215915</td>\n",
       "      <td>0.342292</td>\n",
       "      <td>-0.126376</td>\n",
       "      <td>-0.084085</td>\n",
       "      <td>-0.124085</td>\n",
       "      <td>40.2</td>\n",
       "      <td>0.04</td>\n",
       "      <td>...</td>\n",
       "      <td>0.528731</td>\n",
       "      <td>0.334056</td>\n",
       "      <td>0.552506</td>\n",
       "      <td>0.106326</td>\n",
       "      <td>0.003650</td>\n",
       "      <td>0.002155</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001056</td>\n",
       "      <td>0.000250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>1.909273</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.404699</td>\n",
       "      <td>0.412296</td>\n",
       "      <td>-0.007597</td>\n",
       "      <td>0.104699</td>\n",
       "      <td>0.064699</td>\n",
       "      <td>39.6</td>\n",
       "      <td>0.04</td>\n",
       "      <td>...</td>\n",
       "      <td>0.620033</td>\n",
       "      <td>0.333016</td>\n",
       "      <td>0.530297</td>\n",
       "      <td>0.131513</td>\n",
       "      <td>0.002973</td>\n",
       "      <td>0.000595</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001353</td>\n",
       "      <td>0.000253</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.834843</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.314115</td>\n",
       "      <td>0.391918</td>\n",
       "      <td>-0.077802</td>\n",
       "      <td>0.014115</td>\n",
       "      <td>-0.025885</td>\n",
       "      <td>39.8</td>\n",
       "      <td>0.05</td>\n",
       "      <td>...</td>\n",
       "      <td>0.583864</td>\n",
       "      <td>0.334067</td>\n",
       "      <td>0.539307</td>\n",
       "      <td>0.120735</td>\n",
       "      <td>0.003417</td>\n",
       "      <td>0.000594</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001564</td>\n",
       "      <td>0.000316</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>2.860872</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.429135</td>\n",
       "      <td>0.289064</td>\n",
       "      <td>0.140072</td>\n",
       "      <td>0.129135</td>\n",
       "      <td>0.089135</td>\n",
       "      <td>39.7</td>\n",
       "      <td>0.03</td>\n",
       "      <td>...</td>\n",
       "      <td>0.665729</td>\n",
       "      <td>0.330714</td>\n",
       "      <td>0.546417</td>\n",
       "      <td>0.117735</td>\n",
       "      <td>0.002945</td>\n",
       "      <td>0.000589</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001411</td>\n",
       "      <td>0.000188</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>10 rows × 70 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "   H2O_calc  Temp used for calcs  P used for calcs   Kd Meas  \\\n",
       "0  2.030582                 1300                 1  0.314264   \n",
       "1  1.364482                 1300                 1  0.175383   \n",
       "2  0.344844                 1300                 1  0.269582   \n",
       "3 -0.344697                 1300                 1  0.173799   \n",
       "4  2.860205                 1300                 1  0.152172   \n",
       "5  1.508569                 1300                 1  0.159554   \n",
       "6 -1.769123                 1300                 1  0.215915   \n",
       "7  1.909273                 1300                 1  0.404699   \n",
       "8  0.834843                 1300                 1  0.314115   \n",
       "9  2.860872                 1300                 1  0.429135   \n",
       "\n",
       "   Kd calc (Toplis)  ΔKd, Toplis (M-P)  ΔKd, Roeder (M-P)  ΔKd, Matzen (M-P)  \\\n",
       "0          0.326180          -0.011916           0.014264          -0.025736   \n",
       "1          0.321910          -0.146527          -0.124617          -0.164617   \n",
       "2          0.314838          -0.045256          -0.030418          -0.070418   \n",
       "3          0.314138          -0.140339          -0.126201          -0.166201   \n",
       "4          0.328355          -0.176184          -0.147828          -0.187828   \n",
       "5          0.332767          -0.173213          -0.140446          -0.180446   \n",
       "6          0.342292          -0.126376          -0.084085          -0.124085   \n",
       "7          0.412296          -0.007597           0.104699           0.064699   \n",
       "8          0.391918          -0.077802           0.014115          -0.025885   \n",
       "9          0.289064           0.140072           0.129135           0.089135   \n",
       "\n",
       "   SiO2_Ol  TiO2_Ol  ...  Mg_Number_Liq_Fe3  Si_Ol_cat_frac  Mg_Ol_cat_frac  \\\n",
       "0     40.5     0.02  ...           0.681666        0.331677        0.578691   \n",
       "1     41.3     0.03  ...           0.620707        0.331038        0.599846   \n",
       "2     39.7     0.05  ...           0.578196        0.331560        0.554039   \n",
       "3     40.5     0.05  ...           0.523445        0.332170        0.572216   \n",
       "4     40.5     0.00  ...           0.586967        0.330886        0.600452   \n",
       "5     40.5     0.02  ...           0.565465        0.331178        0.591229   \n",
       "6     40.2     0.04  ...           0.528731        0.334056        0.552506   \n",
       "7     39.6     0.04  ...           0.620033        0.333016        0.530297   \n",
       "8     39.8     0.05  ...           0.583864        0.334067        0.539307   \n",
       "9     39.7     0.03  ...           0.665729        0.330714        0.546417   \n",
       "\n",
       "   Fet_Ol_cat_frac  Ca_Ol_cat_frac  Al_Ol_cat_frac  Na_Ol_cat_frac  \\\n",
       "0         0.084925        0.002632        0.000772             0.0   \n",
       "1         0.064284        0.002662        0.001039             0.0   \n",
       "2         0.108956        0.002774        0.001083             0.0   \n",
       "3         0.090539        0.002548        0.000967             0.0   \n",
       "4         0.064294        0.002714        0.000963             0.0   \n",
       "5         0.072488        0.002979        0.000964             0.0   \n",
       "6         0.106326        0.003650        0.002155             0.0   \n",
       "7         0.131513        0.002973        0.000595             0.0   \n",
       "8         0.120735        0.003417        0.000594             0.0   \n",
       "9         0.117735        0.002945        0.000589             0.0   \n",
       "\n",
       "   K_Ol_cat_frac  Mn_Ol_cat_frac  Ti_Ol_cat_frac  \n",
       "0            0.0        0.001179        0.000123  \n",
       "1            0.0        0.000950        0.000181  \n",
       "2            0.0        0.001273        0.000314  \n",
       "3            0.0        0.001250        0.000309  \n",
       "4            0.0        0.000692        0.000000  \n",
       "5            0.0        0.001039        0.000123  \n",
       "6            0.0        0.001056        0.000250  \n",
       "7            0.0        0.001353        0.000253  \n",
       "8            0.0        0.001564        0.000316  \n",
       "9            0.0        0.001411        0.000188  \n",
       "\n",
       "[10 rows x 70 columns]"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "H2O_Calc_Thermobar_eqTest1=pt.calculate_ol_liq_hygr(liq_comps=myLiquids1, ol_comps=myOls1, \n",
    "                                               equationH=\"H_Gavr2016\", eq_tests=True, P=1, T=1300)\n",
    "H2O_Calc_Thermobar_eqTest1"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d02b131e-e53c-4888-83cd-373235a5b3fb",
   "metadata": {},
   "source": [
    "### Can filter outputs, so only get calculated H2O contents for those with delta Kd Roeder <0.1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "8b920e05-bd79-49e3-ac69-70f5761a8795",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "<style scoped>\n",
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       "        vertical-align: middle;\n",
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       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\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>H2O_calc</th>\n",
       "      <th>Temp used for calcs</th>\n",
       "      <th>P used for calcs</th>\n",
       "      <th>Kd Meas</th>\n",
       "      <th>Kd calc (Toplis)</th>\n",
       "      <th>ΔKd, Toplis (M-P)</th>\n",
       "      <th>ΔKd, Roeder (M-P)</th>\n",
       "      <th>ΔKd, Matzen (M-P)</th>\n",
       "      <th>SiO2_Ol</th>\n",
       "      <th>TiO2_Ol</th>\n",
       "      <th>...</th>\n",
       "      <th>Mg_Number_Liq_Fe3</th>\n",
       "      <th>Si_Ol_cat_frac</th>\n",
       "      <th>Mg_Ol_cat_frac</th>\n",
       "      <th>Fet_Ol_cat_frac</th>\n",
       "      <th>Ca_Ol_cat_frac</th>\n",
       "      <th>Al_Ol_cat_frac</th>\n",
       "      <th>Na_Ol_cat_frac</th>\n",
       "      <th>K_Ol_cat_frac</th>\n",
       "      <th>Mn_Ol_cat_frac</th>\n",
       "      <th>Ti_Ol_cat_frac</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>2.030582</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.314264</td>\n",
       "      <td>0.326180</td>\n",
       "      <td>-0.011916</td>\n",
       "      <td>0.014264</td>\n",
       "      <td>-0.025736</td>\n",
       "      <td>40.5</td>\n",
       "      <td>0.02</td>\n",
       "      <td>...</td>\n",
       "      <td>0.681666</td>\n",
       "      <td>0.331677</td>\n",
       "      <td>0.578691</td>\n",
       "      <td>0.084925</td>\n",
       "      <td>0.002632</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1.364482</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.175383</td>\n",
       "      <td>0.321910</td>\n",
       "      <td>-0.146527</td>\n",
       "      <td>-0.124617</td>\n",
       "      <td>-0.164617</td>\n",
       "      <td>41.3</td>\n",
       "      <td>0.03</td>\n",
       "      <td>...</td>\n",
       "      <td>0.620707</td>\n",
       "      <td>0.331038</td>\n",
       "      <td>0.599846</td>\n",
       "      <td>0.064284</td>\n",
       "      <td>0.002662</td>\n",
       "      <td>0.001039</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000950</td>\n",
       "      <td>0.000181</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.344844</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.269582</td>\n",
       "      <td>0.314838</td>\n",
       "      <td>-0.045256</td>\n",
       "      <td>-0.030418</td>\n",
       "      <td>-0.070418</td>\n",
       "      <td>39.7</td>\n",
       "      <td>0.05</td>\n",
       "      <td>...</td>\n",
       "      <td>0.578196</td>\n",
       "      <td>0.331560</td>\n",
       "      <td>0.554039</td>\n",
       "      <td>0.108956</td>\n",
       "      <td>0.002774</td>\n",
       "      <td>0.001083</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001273</td>\n",
       "      <td>0.000314</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>-0.344697</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.173799</td>\n",
       "      <td>0.314138</td>\n",
       "      <td>-0.140339</td>\n",
       "      <td>-0.126201</td>\n",
       "      <td>-0.166201</td>\n",
       "      <td>40.5</td>\n",
       "      <td>0.05</td>\n",
       "      <td>...</td>\n",
       "      <td>0.523445</td>\n",
       "      <td>0.332170</td>\n",
       "      <td>0.572216</td>\n",
       "      <td>0.090539</td>\n",
       "      <td>0.002548</td>\n",
       "      <td>0.000967</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001250</td>\n",
       "      <td>0.000309</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>2.860205</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.152172</td>\n",
       "      <td>0.328355</td>\n",
       "      <td>-0.176184</td>\n",
       "      <td>-0.147828</td>\n",
       "      <td>-0.187828</td>\n",
       "      <td>40.5</td>\n",
       "      <td>0.00</td>\n",
       "      <td>...</td>\n",
       "      <td>0.586967</td>\n",
       "      <td>0.330886</td>\n",
       "      <td>0.600452</td>\n",
       "      <td>0.064294</td>\n",
       "      <td>0.002714</td>\n",
       "      <td>0.000963</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000692</td>\n",
       "      <td>0.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>1.508569</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.159554</td>\n",
       "      <td>0.332767</td>\n",
       "      <td>-0.173213</td>\n",
       "      <td>-0.140446</td>\n",
       "      <td>-0.180446</td>\n",
       "      <td>40.5</td>\n",
       "      <td>0.02</td>\n",
       "      <td>...</td>\n",
       "      <td>0.565465</td>\n",
       "      <td>0.331178</td>\n",
       "      <td>0.591229</td>\n",
       "      <td>0.072488</td>\n",
       "      <td>0.002979</td>\n",
       "      <td>0.000964</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001039</td>\n",
       "      <td>0.000123</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>-1.769123</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.215915</td>\n",
       "      <td>0.342292</td>\n",
       "      <td>-0.126376</td>\n",
       "      <td>-0.084085</td>\n",
       "      <td>-0.124085</td>\n",
       "      <td>40.2</td>\n",
       "      <td>0.04</td>\n",
       "      <td>...</td>\n",
       "      <td>0.528731</td>\n",
       "      <td>0.334056</td>\n",
       "      <td>0.552506</td>\n",
       "      <td>0.106326</td>\n",
       "      <td>0.003650</td>\n",
       "      <td>0.002155</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001056</td>\n",
       "      <td>0.000250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.834843</td>\n",
       "      <td>1300</td>\n",
       "      <td>1</td>\n",
       "      <td>0.314115</td>\n",
       "      <td>0.391918</td>\n",
       "      <td>-0.077802</td>\n",
       "      <td>0.014115</td>\n",
       "      <td>-0.025885</td>\n",
       "      <td>39.8</td>\n",
       "      <td>0.05</td>\n",
       "      <td>...</td>\n",
       "      <td>0.583864</td>\n",
       "      <td>0.334067</td>\n",
       "      <td>0.539307</td>\n",
       "      <td>0.120735</td>\n",
       "      <td>0.003417</td>\n",
       "      <td>0.000594</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001564</td>\n",
       "      <td>0.000316</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>8 rows × 70 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "   H2O_calc  Temp used for calcs  P used for calcs   Kd Meas  \\\n",
       "0  2.030582                 1300                 1  0.314264   \n",
       "1  1.364482                 1300                 1  0.175383   \n",
       "2  0.344844                 1300                 1  0.269582   \n",
       "3 -0.344697                 1300                 1  0.173799   \n",
       "4  2.860205                 1300                 1  0.152172   \n",
       "5  1.508569                 1300                 1  0.159554   \n",
       "6 -1.769123                 1300                 1  0.215915   \n",
       "8  0.834843                 1300                 1  0.314115   \n",
       "\n",
       "   Kd calc (Toplis)  ΔKd, Toplis (M-P)  ΔKd, Roeder (M-P)  ΔKd, Matzen (M-P)  \\\n",
       "0          0.326180          -0.011916           0.014264          -0.025736   \n",
       "1          0.321910          -0.146527          -0.124617          -0.164617   \n",
       "2          0.314838          -0.045256          -0.030418          -0.070418   \n",
       "3          0.314138          -0.140339          -0.126201          -0.166201   \n",
       "4          0.328355          -0.176184          -0.147828          -0.187828   \n",
       "5          0.332767          -0.173213          -0.140446          -0.180446   \n",
       "6          0.342292          -0.126376          -0.084085          -0.124085   \n",
       "8          0.391918          -0.077802           0.014115          -0.025885   \n",
       "\n",
       "   SiO2_Ol  TiO2_Ol  ...  Mg_Number_Liq_Fe3  Si_Ol_cat_frac  Mg_Ol_cat_frac  \\\n",
       "0     40.5     0.02  ...           0.681666        0.331677        0.578691   \n",
       "1     41.3     0.03  ...           0.620707        0.331038        0.599846   \n",
       "2     39.7     0.05  ...           0.578196        0.331560        0.554039   \n",
       "3     40.5     0.05  ...           0.523445        0.332170        0.572216   \n",
       "4     40.5     0.00  ...           0.586967        0.330886        0.600452   \n",
       "5     40.5     0.02  ...           0.565465        0.331178        0.591229   \n",
       "6     40.2     0.04  ...           0.528731        0.334056        0.552506   \n",
       "8     39.8     0.05  ...           0.583864        0.334067        0.539307   \n",
       "\n",
       "   Fet_Ol_cat_frac  Ca_Ol_cat_frac  Al_Ol_cat_frac  Na_Ol_cat_frac  \\\n",
       "0         0.084925        0.002632        0.000772             0.0   \n",
       "1         0.064284        0.002662        0.001039             0.0   \n",
       "2         0.108956        0.002774        0.001083             0.0   \n",
       "3         0.090539        0.002548        0.000967             0.0   \n",
       "4         0.064294        0.002714        0.000963             0.0   \n",
       "5         0.072488        0.002979        0.000964             0.0   \n",
       "6         0.106326        0.003650        0.002155             0.0   \n",
       "8         0.120735        0.003417        0.000594             0.0   \n",
       "\n",
       "   K_Ol_cat_frac  Mn_Ol_cat_frac  Ti_Ol_cat_frac  \n",
       "0            0.0        0.001179        0.000123  \n",
       "1            0.0        0.000950        0.000181  \n",
       "2            0.0        0.001273        0.000314  \n",
       "3            0.0        0.001250        0.000309  \n",
       "4            0.0        0.000692        0.000000  \n",
       "5            0.0        0.001039        0.000123  \n",
       "6            0.0        0.001056        0.000250  \n",
       "8            0.0        0.001564        0.000316  \n",
       "\n",
       "[8 rows x 70 columns]"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "InEq=H2O_Calc_Thermobar_eqTest1.loc[H2O_Calc_Thermobar_eqTest1['ΔKd, Roeder (M-P)']<0.1]\n",
    "InEq"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "76fba6bd-1fbc-4f68-9424-05de246d6285",
   "metadata": {},
   "source": [
    "- We can also use a thermometer to calculate temperatures to perform Toplis calculations at"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "id": "2fa34972-9bc9-4afc-9d53-3fd03a8e2197",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
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       "        vertical-align: middle;\n",
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       "        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>H2O_calc</th>\n",
       "      <th>T_K_calc</th>\n",
       "      <th>P used for calcs</th>\n",
       "      <th>Kd Meas</th>\n",
       "      <th>Kd calc (Toplis)</th>\n",
       "      <th>ΔKd, Toplis (M-P)</th>\n",
       "      <th>ΔKd, Roeder (M-P)</th>\n",
       "      <th>ΔKd, Matzen (M-P)</th>\n",
       "      <th>SiO2_Ol</th>\n",
       "      <th>TiO2_Ol</th>\n",
       "      <th>...</th>\n",
       "      <th>Al_Ol_cat_frac</th>\n",
       "      <th>Na_Ol_cat_frac</th>\n",
       "      <th>K_Ol_cat_frac</th>\n",
       "      <th>Mn_Ol_cat_frac</th>\n",
       "      <th>Ti_Ol_cat_frac</th>\n",
       "      <th>DMg_Meas</th>\n",
       "      <th>CNML</th>\n",
       "      <th>CSiO2L</th>\n",
       "      <th>NF</th>\n",
       "      <th>Den_Beat93</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>2.030582</td>\n",
       "      <td>1285.005221</td>\n",
       "      <td>1</td>\n",
       "      <td>0.314264</td>\n",
       "      <td>0.323039</td>\n",
       "      <td>-0.008775</td>\n",
       "      <td>0.014264</td>\n",
       "      <td>-0.025736</td>\n",
       "      <td>40.5</td>\n",
       "      <td>0.02</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>9.490384</td>\n",
       "      <td>0.170076</td>\n",
       "      <td>0.556427</td>\n",
       "      <td>-0.760264</td>\n",
       "      <td>9.813745</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1.364482</td>\n",
       "      <td>1219.815185</td>\n",
       "      <td>1</td>\n",
       "      <td>0.175383</td>\n",
       "      <td>0.304486</td>\n",
       "      <td>-0.129103</td>\n",
       "      <td>-0.124617</td>\n",
       "      <td>-0.164617</td>\n",
       "      <td>41.3</td>\n",
       "      <td>0.03</td>\n",
       "      <td>...</td>\n",
       "      <td>0.001039</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000950</td>\n",
       "      <td>0.000181</td>\n",
       "      <td>14.212311</td>\n",
       "      <td>0.137693</td>\n",
       "      <td>0.568999</td>\n",
       "      <td>-0.815019</td>\n",
       "      <td>10.298404</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.344844</td>\n",
       "      <td>1265.431802</td>\n",
       "      <td>1</td>\n",
       "      <td>0.269582</td>\n",
       "      <td>0.307956</td>\n",
       "      <td>-0.038374</td>\n",
       "      <td>-0.030418</td>\n",
       "      <td>-0.070418</td>\n",
       "      <td>39.7</td>\n",
       "      <td>0.05</td>\n",
       "      <td>...</td>\n",
       "      <td>0.001083</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001273</td>\n",
       "      <td>0.000314</td>\n",
       "      <td>15.571306</td>\n",
       "      <td>0.121869</td>\n",
       "      <td>0.577797</td>\n",
       "      <td>-0.790522</td>\n",
       "      <td>10.243083</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>-0.344697</td>\n",
       "      <td>1178.402781</td>\n",
       "      <td>1</td>\n",
       "      <td>0.173799</td>\n",
       "      <td>0.288518</td>\n",
       "      <td>-0.114719</td>\n",
       "      <td>-0.126201</td>\n",
       "      <td>-0.166201</td>\n",
       "      <td>40.5</td>\n",
       "      <td>0.05</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000967</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001250</td>\n",
       "      <td>0.000309</td>\n",
       "      <td>23.795917</td>\n",
       "      <td>0.097450</td>\n",
       "      <td>0.604665</td>\n",
       "      <td>-0.765547</td>\n",
       "      <td>10.709968</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>2.860205</td>\n",
       "      <td>1238.836216</td>\n",
       "      <td>1</td>\n",
       "      <td>0.152172</td>\n",
       "      <td>0.314913</td>\n",
       "      <td>-0.162742</td>\n",
       "      <td>-0.147828</td>\n",
       "      <td>-0.187828</td>\n",
       "      <td>40.5</td>\n",
       "      <td>0.00</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000963</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000692</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>10.802119</td>\n",
       "      <td>0.186517</td>\n",
       "      <td>0.522022</td>\n",
       "      <td>-0.840343</td>\n",
       "      <td>10.209647</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>1.508569</td>\n",
       "      <td>1224.693789</td>\n",
       "      <td>1</td>\n",
       "      <td>0.159554</td>\n",
       "      <td>0.316022</td>\n",
       "      <td>-0.156468</td>\n",
       "      <td>-0.140446</td>\n",
       "      <td>-0.180446</td>\n",
       "      <td>40.5</td>\n",
       "      <td>0.02</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000964</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001039</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>12.298898</td>\n",
       "      <td>0.167758</td>\n",
       "      <td>0.532846</td>\n",
       "      <td>-0.831744</td>\n",
       "      <td>10.289637</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>-1.769123</td>\n",
       "      <td>1221.171616</td>\n",
       "      <td>1</td>\n",
       "      <td>0.215915</td>\n",
       "      <td>0.324840</td>\n",
       "      <td>-0.108924</td>\n",
       "      <td>-0.084085</td>\n",
       "      <td>-0.124085</td>\n",
       "      <td>40.2</td>\n",
       "      <td>0.04</td>\n",
       "      <td>...</td>\n",
       "      <td>0.002155</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001056</td>\n",
       "      <td>0.000250</td>\n",
       "      <td>14.115866</td>\n",
       "      <td>0.145510</td>\n",
       "      <td>0.546226</td>\n",
       "      <td>-0.818818</td>\n",
       "      <td>10.317328</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>1.909273</td>\n",
       "      <td>1179.473286</td>\n",
       "      <td>1</td>\n",
       "      <td>0.404699</td>\n",
       "      <td>0.380321</td>\n",
       "      <td>0.024377</td>\n",
       "      <td>0.104699</td>\n",
       "      <td>0.064699</td>\n",
       "      <td>39.6</td>\n",
       "      <td>0.04</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000595</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001353</td>\n",
       "      <td>0.000253</td>\n",
       "      <td>7.372863</td>\n",
       "      <td>0.220036</td>\n",
       "      <td>0.554167</td>\n",
       "      <td>-0.789435</td>\n",
       "      <td>9.844920</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.834843</td>\n",
       "      <td>1142.994309</td>\n",
       "      <td>1</td>\n",
       "      <td>0.314115</td>\n",
       "      <td>0.351192</td>\n",
       "      <td>-0.037077</td>\n",
       "      <td>0.014115</td>\n",
       "      <td>-0.025885</td>\n",
       "      <td>39.8</td>\n",
       "      <td>0.05</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000594</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001564</td>\n",
       "      <td>0.000316</td>\n",
       "      <td>10.512978</td>\n",
       "      <td>0.180240</td>\n",
       "      <td>0.551142</td>\n",
       "      <td>-0.873211</td>\n",
       "      <td>10.228352</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>2.860872</td>\n",
       "      <td>1318.154242</td>\n",
       "      <td>1</td>\n",
       "      <td>0.429135</td>\n",
       "      <td>0.292274</td>\n",
       "      <td>0.136862</td>\n",
       "      <td>0.129135</td>\n",
       "      <td>0.089135</td>\n",
       "      <td>39.7</td>\n",
       "      <td>0.03</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000589</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001411</td>\n",
       "      <td>0.000188</td>\n",
       "      <td>7.071114</td>\n",
       "      <td>0.228369</td>\n",
       "      <td>0.498136</td>\n",
       "      <td>-0.840454</td>\n",
       "      <td>9.673521</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>10 rows × 75 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "   H2O_calc     T_K_calc  P used for calcs   Kd Meas  Kd calc (Toplis)  \\\n",
       "0  2.030582  1285.005221                 1  0.314264          0.323039   \n",
       "1  1.364482  1219.815185                 1  0.175383          0.304486   \n",
       "2  0.344844  1265.431802                 1  0.269582          0.307956   \n",
       "3 -0.344697  1178.402781                 1  0.173799          0.288518   \n",
       "4  2.860205  1238.836216                 1  0.152172          0.314913   \n",
       "5  1.508569  1224.693789                 1  0.159554          0.316022   \n",
       "6 -1.769123  1221.171616                 1  0.215915          0.324840   \n",
       "7  1.909273  1179.473286                 1  0.404699          0.380321   \n",
       "8  0.834843  1142.994309                 1  0.314115          0.351192   \n",
       "9  2.860872  1318.154242                 1  0.429135          0.292274   \n",
       "\n",
       "   ΔKd, Toplis (M-P)  ΔKd, Roeder (M-P)  ΔKd, Matzen (M-P)  SiO2_Ol  TiO2_Ol  \\\n",
       "0          -0.008775           0.014264          -0.025736     40.5     0.02   \n",
       "1          -0.129103          -0.124617          -0.164617     41.3     0.03   \n",
       "2          -0.038374          -0.030418          -0.070418     39.7     0.05   \n",
       "3          -0.114719          -0.126201          -0.166201     40.5     0.05   \n",
       "4          -0.162742          -0.147828          -0.187828     40.5     0.00   \n",
       "5          -0.156468          -0.140446          -0.180446     40.5     0.02   \n",
       "6          -0.108924          -0.084085          -0.124085     40.2     0.04   \n",
       "7           0.024377           0.104699           0.064699     39.6     0.04   \n",
       "8          -0.037077           0.014115          -0.025885     39.8     0.05   \n",
       "9           0.136862           0.129135           0.089135     39.7     0.03   \n",
       "\n",
       "   ...  Al_Ol_cat_frac  Na_Ol_cat_frac  K_Ol_cat_frac  Mn_Ol_cat_frac  \\\n",
       "0  ...        0.000772             0.0            0.0        0.001179   \n",
       "1  ...        0.001039             0.0            0.0        0.000950   \n",
       "2  ...        0.001083             0.0            0.0        0.001273   \n",
       "3  ...        0.000967             0.0            0.0        0.001250   \n",
       "4  ...        0.000963             0.0            0.0        0.000692   \n",
       "5  ...        0.000964             0.0            0.0        0.001039   \n",
       "6  ...        0.002155             0.0            0.0        0.001056   \n",
       "7  ...        0.000595             0.0            0.0        0.001353   \n",
       "8  ...        0.000594             0.0            0.0        0.001564   \n",
       "9  ...        0.000589             0.0            0.0        0.001411   \n",
       "\n",
       "   Ti_Ol_cat_frac   DMg_Meas      CNML    CSiO2L        NF  Den_Beat93  \n",
       "0        0.000123   9.490384  0.170076  0.556427 -0.760264    9.813745  \n",
       "1        0.000181  14.212311  0.137693  0.568999 -0.815019   10.298404  \n",
       "2        0.000314  15.571306  0.121869  0.577797 -0.790522   10.243083  \n",
       "3        0.000309  23.795917  0.097450  0.604665 -0.765547   10.709968  \n",
       "4        0.000000  10.802119  0.186517  0.522022 -0.840343   10.209647  \n",
       "5        0.000123  12.298898  0.167758  0.532846 -0.831744   10.289637  \n",
       "6        0.000250  14.115866  0.145510  0.546226 -0.818818   10.317328  \n",
       "7        0.000253   7.372863  0.220036  0.554167 -0.789435    9.844920  \n",
       "8        0.000316  10.512978  0.180240  0.551142 -0.873211   10.228352  \n",
       "9        0.000188   7.071114  0.228369  0.498136 -0.840454    9.673521  \n",
       "\n",
       "[10 rows x 75 columns]"
      ]
     },
     "execution_count": 19,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "H2O_Calc_Thermobar_eqTest2=pt.calculate_ol_liq_hygr(liq_comps=myLiquids1, ol_comps=myOls1, \n",
    "                            equationH=\"H_Gavr2016\", eq_tests=True, P=1, equationT=\"T_Put2008_eq22\")\n",
    "H2O_Calc_Thermobar_eqTest2"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "112f2586-5b4c-4b4e-861d-0507682987a3",
   "metadata": {},
   "source": [
    "- We can also change the proportion of Fe3 used for the equilibrium tests"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "id": "7ef7420c-f990-47b0-8d08-b9da218bd106",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<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>H2O_calc</th>\n",
       "      <th>T_K_calc</th>\n",
       "      <th>P used for calcs</th>\n",
       "      <th>Kd Meas</th>\n",
       "      <th>Kd calc (Toplis)</th>\n",
       "      <th>ΔKd, Toplis (M-P)</th>\n",
       "      <th>ΔKd, Roeder (M-P)</th>\n",
       "      <th>ΔKd, Matzen (M-P)</th>\n",
       "      <th>SiO2_Ol</th>\n",
       "      <th>TiO2_Ol</th>\n",
       "      <th>...</th>\n",
       "      <th>Al_Ol_cat_frac</th>\n",
       "      <th>Na_Ol_cat_frac</th>\n",
       "      <th>K_Ol_cat_frac</th>\n",
       "      <th>Mn_Ol_cat_frac</th>\n",
       "      <th>Ti_Ol_cat_frac</th>\n",
       "      <th>DMg_Meas</th>\n",
       "      <th>CNML</th>\n",
       "      <th>CSiO2L</th>\n",
       "      <th>NF</th>\n",
       "      <th>Den_Beat93</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>2.030582</td>\n",
       "      <td>1285.005221</td>\n",
       "      <td>1</td>\n",
       "      <td>0.359158</td>\n",
       "      <td>0.323039</td>\n",
       "      <td>0.036120</td>\n",
       "      <td>0.059158</td>\n",
       "      <td>0.019158</td>\n",
       "      <td>40.5</td>\n",
       "      <td>0.02</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000772</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001179</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>9.490384</td>\n",
       "      <td>0.170076</td>\n",
       "      <td>0.556427</td>\n",
       "      <td>-0.760264</td>\n",
       "      <td>9.813745</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1.364482</td>\n",
       "      <td>1219.815185</td>\n",
       "      <td>1</td>\n",
       "      <td>0.200438</td>\n",
       "      <td>0.304486</td>\n",
       "      <td>-0.104048</td>\n",
       "      <td>-0.099562</td>\n",
       "      <td>-0.139562</td>\n",
       "      <td>41.3</td>\n",
       "      <td>0.03</td>\n",
       "      <td>...</td>\n",
       "      <td>0.001039</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000950</td>\n",
       "      <td>0.000181</td>\n",
       "      <td>14.212311</td>\n",
       "      <td>0.137693</td>\n",
       "      <td>0.568999</td>\n",
       "      <td>-0.815019</td>\n",
       "      <td>10.298404</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0.344844</td>\n",
       "      <td>1265.431802</td>\n",
       "      <td>1</td>\n",
       "      <td>0.308094</td>\n",
       "      <td>0.307956</td>\n",
       "      <td>0.000138</td>\n",
       "      <td>0.008094</td>\n",
       "      <td>-0.031906</td>\n",
       "      <td>39.7</td>\n",
       "      <td>0.05</td>\n",
       "      <td>...</td>\n",
       "      <td>0.001083</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001273</td>\n",
       "      <td>0.000314</td>\n",
       "      <td>15.571306</td>\n",
       "      <td>0.121869</td>\n",
       "      <td>0.577797</td>\n",
       "      <td>-0.790522</td>\n",
       "      <td>10.243083</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>-0.344697</td>\n",
       "      <td>1178.402781</td>\n",
       "      <td>1</td>\n",
       "      <td>0.198628</td>\n",
       "      <td>0.288518</td>\n",
       "      <td>-0.089891</td>\n",
       "      <td>-0.101372</td>\n",
       "      <td>-0.141372</td>\n",
       "      <td>40.5</td>\n",
       "      <td>0.05</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000967</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001250</td>\n",
       "      <td>0.000309</td>\n",
       "      <td>23.795917</td>\n",
       "      <td>0.097450</td>\n",
       "      <td>0.604665</td>\n",
       "      <td>-0.765547</td>\n",
       "      <td>10.709968</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>2.860205</td>\n",
       "      <td>1238.836216</td>\n",
       "      <td>1</td>\n",
       "      <td>0.173911</td>\n",
       "      <td>0.314913</td>\n",
       "      <td>-0.141003</td>\n",
       "      <td>-0.126089</td>\n",
       "      <td>-0.166089</td>\n",
       "      <td>40.5</td>\n",
       "      <td>0.00</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000963</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000692</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>10.802119</td>\n",
       "      <td>0.186517</td>\n",
       "      <td>0.522022</td>\n",
       "      <td>-0.840343</td>\n",
       "      <td>10.209647</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>1.508569</td>\n",
       "      <td>1224.693789</td>\n",
       "      <td>1</td>\n",
       "      <td>0.182347</td>\n",
       "      <td>0.316022</td>\n",
       "      <td>-0.133675</td>\n",
       "      <td>-0.117653</td>\n",
       "      <td>-0.157653</td>\n",
       "      <td>40.5</td>\n",
       "      <td>0.02</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000964</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001039</td>\n",
       "      <td>0.000123</td>\n",
       "      <td>12.298898</td>\n",
       "      <td>0.167758</td>\n",
       "      <td>0.532846</td>\n",
       "      <td>-0.831744</td>\n",
       "      <td>10.289637</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>-1.769123</td>\n",
       "      <td>1221.171616</td>\n",
       "      <td>1</td>\n",
       "      <td>0.246761</td>\n",
       "      <td>0.324840</td>\n",
       "      <td>-0.078079</td>\n",
       "      <td>-0.053239</td>\n",
       "      <td>-0.093239</td>\n",
       "      <td>40.2</td>\n",
       "      <td>0.04</td>\n",
       "      <td>...</td>\n",
       "      <td>0.002155</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001056</td>\n",
       "      <td>0.000250</td>\n",
       "      <td>14.115866</td>\n",
       "      <td>0.145510</td>\n",
       "      <td>0.546226</td>\n",
       "      <td>-0.818818</td>\n",
       "      <td>10.317328</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>1.909273</td>\n",
       "      <td>1179.473286</td>\n",
       "      <td>1</td>\n",
       "      <td>0.462513</td>\n",
       "      <td>0.380321</td>\n",
       "      <td>0.082191</td>\n",
       "      <td>0.162513</td>\n",
       "      <td>0.122513</td>\n",
       "      <td>39.6</td>\n",
       "      <td>0.04</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000595</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001353</td>\n",
       "      <td>0.000253</td>\n",
       "      <td>7.372863</td>\n",
       "      <td>0.220036</td>\n",
       "      <td>0.554167</td>\n",
       "      <td>-0.789435</td>\n",
       "      <td>9.844920</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>0.834843</td>\n",
       "      <td>1142.994309</td>\n",
       "      <td>1</td>\n",
       "      <td>0.358989</td>\n",
       "      <td>0.351192</td>\n",
       "      <td>0.007797</td>\n",
       "      <td>0.058989</td>\n",
       "      <td>0.018989</td>\n",
       "      <td>39.8</td>\n",
       "      <td>0.05</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000594</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001564</td>\n",
       "      <td>0.000316</td>\n",
       "      <td>10.512978</td>\n",
       "      <td>0.180240</td>\n",
       "      <td>0.551142</td>\n",
       "      <td>-0.873211</td>\n",
       "      <td>10.228352</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>2.860872</td>\n",
       "      <td>1318.154242</td>\n",
       "      <td>1</td>\n",
       "      <td>0.490441</td>\n",
       "      <td>0.292274</td>\n",
       "      <td>0.198167</td>\n",
       "      <td>0.190441</td>\n",
       "      <td>0.150441</td>\n",
       "      <td>39.7</td>\n",
       "      <td>0.03</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000589</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.001411</td>\n",
       "      <td>0.000188</td>\n",
       "      <td>7.071114</td>\n",
       "      <td>0.228369</td>\n",
       "      <td>0.498136</td>\n",
       "      <td>-0.840454</td>\n",
       "      <td>9.673521</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>10 rows × 75 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "   H2O_calc     T_K_calc  P used for calcs   Kd Meas  Kd calc (Toplis)  \\\n",
       "0  2.030582  1285.005221                 1  0.359158          0.323039   \n",
       "1  1.364482  1219.815185                 1  0.200438          0.304486   \n",
       "2  0.344844  1265.431802                 1  0.308094          0.307956   \n",
       "3 -0.344697  1178.402781                 1  0.198628          0.288518   \n",
       "4  2.860205  1238.836216                 1  0.173911          0.314913   \n",
       "5  1.508569  1224.693789                 1  0.182347          0.316022   \n",
       "6 -1.769123  1221.171616                 1  0.246761          0.324840   \n",
       "7  1.909273  1179.473286                 1  0.462513          0.380321   \n",
       "8  0.834843  1142.994309                 1  0.358989          0.351192   \n",
       "9  2.860872  1318.154242                 1  0.490441          0.292274   \n",
       "\n",
       "   ΔKd, Toplis (M-P)  ΔKd, Roeder (M-P)  ΔKd, Matzen (M-P)  SiO2_Ol  TiO2_Ol  \\\n",
       "0           0.036120           0.059158           0.019158     40.5     0.02   \n",
       "1          -0.104048          -0.099562          -0.139562     41.3     0.03   \n",
       "2           0.000138           0.008094          -0.031906     39.7     0.05   \n",
       "3          -0.089891          -0.101372          -0.141372     40.5     0.05   \n",
       "4          -0.141003          -0.126089          -0.166089     40.5     0.00   \n",
       "5          -0.133675          -0.117653          -0.157653     40.5     0.02   \n",
       "6          -0.078079          -0.053239          -0.093239     40.2     0.04   \n",
       "7           0.082191           0.162513           0.122513     39.6     0.04   \n",
       "8           0.007797           0.058989           0.018989     39.8     0.05   \n",
       "9           0.198167           0.190441           0.150441     39.7     0.03   \n",
       "\n",
       "   ...  Al_Ol_cat_frac  Na_Ol_cat_frac  K_Ol_cat_frac  Mn_Ol_cat_frac  \\\n",
       "0  ...        0.000772             0.0            0.0        0.001179   \n",
       "1  ...        0.001039             0.0            0.0        0.000950   \n",
       "2  ...        0.001083             0.0            0.0        0.001273   \n",
       "3  ...        0.000967             0.0            0.0        0.001250   \n",
       "4  ...        0.000963             0.0            0.0        0.000692   \n",
       "5  ...        0.000964             0.0            0.0        0.001039   \n",
       "6  ...        0.002155             0.0            0.0        0.001056   \n",
       "7  ...        0.000595             0.0            0.0        0.001353   \n",
       "8  ...        0.000594             0.0            0.0        0.001564   \n",
       "9  ...        0.000589             0.0            0.0        0.001411   \n",
       "\n",
       "   Ti_Ol_cat_frac   DMg_Meas      CNML    CSiO2L        NF  Den_Beat93  \n",
       "0        0.000123   9.490384  0.170076  0.556427 -0.760264    9.813745  \n",
       "1        0.000181  14.212311  0.137693  0.568999 -0.815019   10.298404  \n",
       "2        0.000314  15.571306  0.121869  0.577797 -0.790522   10.243083  \n",
       "3        0.000309  23.795917  0.097450  0.604665 -0.765547   10.709968  \n",
       "4        0.000000  10.802119  0.186517  0.522022 -0.840343   10.209647  \n",
       "5        0.000123  12.298898  0.167758  0.532846 -0.831744   10.289637  \n",
       "6        0.000250  14.115866  0.145510  0.546226 -0.818818   10.317328  \n",
       "7        0.000253   7.372863  0.220036  0.554167 -0.789435    9.844920  \n",
       "8        0.000316  10.512978  0.180240  0.551142 -0.873211   10.228352  \n",
       "9        0.000188   7.071114  0.228369  0.498136 -0.840454    9.673521  \n",
       "\n",
       "[10 rows x 75 columns]"
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "H2O_Calc_Thermobar_eqTest3=pt.calculate_ol_liq_hygr(liq_comps=myLiquids1, ol_comps=myOls1, \n",
    "                                               equationH=\"H_Gavr2016\", eq_tests=True,\n",
    "                                                P=1, equationT=\"T_Put2008_eq22\", Fe3Fet_Liq=0.3)\n",
    "H2O_Calc_Thermobar_eqTest3"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "5eaf8f37-6b95-422c-8ff6-ce841d3037a3",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "8e2fe795-c5c4-4602-8abd-279b9f378ae3",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "70c8a8e9-4692-4bbf-9b2e-312f2b0f4703",
   "metadata": {},
   "outputs": [],
   "source": []
  }
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