{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "139c98b6-ecf9-404a-ba8a-be6471124f5a",
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "import pandas as pd\n",
    "import sys\n",
    "sys.path.append(\"..\")\n",
    "import matplotlib.pyplot as plt\n",
    "import Thermobar as pt\n",
    "import sympy as sym\n",
    "pd.options.display.max_columns = None"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "2d4619c0-2e07-4347-b921-6f5b670f2fea",
   "metadata": {},
   "outputs": [],
   "source": [
    "LiqT=pd.DataFrame(data={\"SiO2_Liq\": 51,\n",
    "                            \"TiO2_Liq\": 0.48,\n",
    "                            \"Al2O3_Liq\": 19,\n",
    "                            \"FeOt_Liq\": 5.3,\n",
    "                            \"MnO_Liq\": 0.1,\n",
    "                            \"MgO_Liq\": 4.5,\n",
    "                            \"CaO_Liq\": 9,\n",
    "                            \"Na2O_Liq\": 4.2,\n",
    "                            \"K2O_Liq\": 0.1,\n",
    "                            \"Cr2O3_Liq\": 0.11,\n",
    "                            \"P2O5_Liq\": 0.11,\n",
    "                            \"H2O_Liq\": 5,\n",
    " \"Fe3Fet_Liq\":0.1,\n",
    "}, index=[0])\n",
    "\n",
    "AmpT=pd.DataFrame(data={\"SiO2_Amp\": 40.57,\n",
    "                            \"TiO2_Amp\": 2.45,\n",
    "                            \"Al2O3_Amp\": 12.82,\n",
    "                            \"FeOt_Amp\": 13.110,\n",
    "                            \"MnO_Amp\": 0.26,\n",
    "                            \"MgO_Amp\": 13.02,\n",
    "                            \"CaO_Amp\": 11.63,\n",
    "                            \"Na2O_Amp\": 2.20,\n",
    "                            \"K2O_Amp\": 0.92,\n",
    "                            \"Cr2O3_Amp\": 0.01,\n",
    "                       'F_Amp': 0,\n",
    "                       'Cl_Amp': 0}, index=[0])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "74d90776-56bf-44ec-b80f-c72742bbdff0",
   "metadata": {},
   "outputs": [],
   "source": [
    "df_ideal_amp = pd.DataFrame(columns=['SiO2_Amp', 'TiO2_Amp', 'Al2O3_Amp',\n",
    " 'FeOt_Amp', 'MnO_Amp', 'MgO_Amp', 'CaO_Amp', 'Na2O_Amp', 'K2O_Amp',\n",
    " 'Cr2O3_Amp', 'F_Amp', 'Cl_Amp'])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "94c9a42c-84e8-4e51-9de6-70c6327fbc88",
   "metadata": {},
   "outputs": [
    {
     "data": {
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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>P_kbar_calc</th>\n",
       "      <th>Input_Check</th>\n",
       "      <th>Fail Msg</th>\n",
       "      <th>classification</th>\n",
       "      <th>equation</th>\n",
       "      <th>H2O_calc</th>\n",
       "      <th>Fe2O3_calc</th>\n",
       "      <th>FeO_calc</th>\n",
       "      <th>Total_recalc</th>\n",
       "      <th>Sum_input</th>\n",
       "      <th>SiO2_Amp_cat_prop</th>\n",
       "      <th>MgO_Amp_cat_prop</th>\n",
       "      <th>FeOt_Amp_cat_prop</th>\n",
       "      <th>CaO_Amp_cat_prop</th>\n",
       "      <th>Al2O3_Amp_cat_prop</th>\n",
       "      <th>Na2O_Amp_cat_prop</th>\n",
       "      <th>K2O_Amp_cat_prop</th>\n",
       "      <th>MnO_Amp_cat_prop</th>\n",
       "      <th>TiO2_Amp_cat_prop</th>\n",
       "      <th>Cr2O3_Amp_cat_prop</th>\n",
       "      <th>F_Amp_cat_prop</th>\n",
       "      <th>Cl_Amp_cat_prop</th>\n",
       "      <th>Si_Amp_13_cat</th>\n",
       "      <th>Mg_Amp_13_cat</th>\n",
       "      <th>Fet_Amp_13_cat</th>\n",
       "      <th>Ca_Amp_13_cat</th>\n",
       "      <th>Al_Amp_13_cat</th>\n",
       "      <th>Na_Amp_13_cat</th>\n",
       "      <th>K_Amp_13_cat</th>\n",
       "      <th>Mn_Amp_13_cat</th>\n",
       "      <th>Ti_Amp_13_cat</th>\n",
       "      <th>Cr_Amp_13_cat</th>\n",
       "      <th>F_Amp_13_cat</th>\n",
       "      <th>Cl_Amp_13_cat</th>\n",
       "      <th>cation_sum_Si_Mg</th>\n",
       "      <th>Si_T</th>\n",
       "      <th>Al_IV_T</th>\n",
       "      <th>Ti_T</th>\n",
       "      <th>Cr_C</th>\n",
       "      <th>Fe3_C</th>\n",
       "      <th>Mg_C</th>\n",
       "      <th>Fe2_C</th>\n",
       "      <th>Mn_C</th>\n",
       "      <th>Ca_B</th>\n",
       "      <th>Na_B</th>\n",
       "      <th>Na_A</th>\n",
       "      <th>K_A</th>\n",
       "      <th>Al_VI_C</th>\n",
       "      <th>Ti_C</th>\n",
       "      <th>Charge</th>\n",
       "      <th>Fe3_calc</th>\n",
       "      <th>Fe2_calc</th>\n",
       "      <th>O=F,Cl</th>\n",
       "      <th>Total</th>\n",
       "      <th>Mgno_Fe2</th>\n",
       "      <th>Mgno_FeT</th>\n",
       "      <th>Na_calc</th>\n",
       "      <th>B_Sum</th>\n",
       "      <th>A_Sum</th>\n",
       "      <th>class</th>\n",
       "      <th>APE</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>4.589114</td>\n",
       "      <td>True</td>\n",
       "      <td></td>\n",
       "      <td>Mg-hastingsite</td>\n",
       "      <td>(1b+1c)/2</td>\n",
       "      <td>1.917952</td>\n",
       "      <td>7.00609</td>\n",
       "      <td>6.80583</td>\n",
       "      <td>99.609873</td>\n",
       "      <td>96.99</td>\n",
       "      <td>0.675221</td>\n",
       "      <td>0.323045</td>\n",
       "      <td>0.182474</td>\n",
       "      <td>0.207386</td>\n",
       "      <td>0.251469</td>\n",
       "      <td>0.070992</td>\n",
       "      <td>0.019534</td>\n",
       "      <td>0.003665</td>\n",
       "      <td>0.030664</td>\n",
       "      <td>0.000132</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>5.984905</td>\n",
       "      <td>2.863347</td>\n",
       "      <td>1.617377</td>\n",
       "      <td>1.838191</td>\n",
       "      <td>2.228923</td>\n",
       "      <td>0.629244</td>\n",
       "      <td>0.173141</td>\n",
       "      <td>0.032487</td>\n",
       "      <td>0.271795</td>\n",
       "      <td>0.001166</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.466669</td>\n",
       "      <td>5.984905</td>\n",
       "      <td>2.015095</td>\n",
       "      <td>0</td>\n",
       "      <td>0.001166</td>\n",
       "      <td>0.777744</td>\n",
       "      <td>2.863347</td>\n",
       "      <td>0.839633</td>\n",
       "      <td>0.032487</td>\n",
       "      <td>1.838191</td>\n",
       "      <td>0.161809</td>\n",
       "      <td>0.467435</td>\n",
       "      <td>0.173141</td>\n",
       "      <td>0.213828</td>\n",
       "      <td>0.271795</td>\n",
       "      <td>45.222256</td>\n",
       "      <td>0.777744</td>\n",
       "      <td>0.839633</td>\n",
       "      <td>-0.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.773255</td>\n",
       "      <td>0.639037</td>\n",
       "      <td>0.161809</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.640576</td>\n",
       "      <td>N/A</td>\n",
       "      <td>29.021213</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   P_kbar_calc  Input_Check Fail Msg  classification   equation  H2O_calc  \\\n",
       "0     4.589114         True           Mg-hastingsite  (1b+1c)/2  1.917952   \n",
       "\n",
       "   Fe2O3_calc  FeO_calc  Total_recalc  Sum_input  SiO2_Amp_cat_prop  \\\n",
       "0     7.00609   6.80583     99.609873      96.99           0.675221   \n",
       "\n",
       "   MgO_Amp_cat_prop  FeOt_Amp_cat_prop  CaO_Amp_cat_prop  Al2O3_Amp_cat_prop  \\\n",
       "0          0.323045           0.182474          0.207386            0.251469   \n",
       "\n",
       "   Na2O_Amp_cat_prop  K2O_Amp_cat_prop  MnO_Amp_cat_prop  TiO2_Amp_cat_prop  \\\n",
       "0           0.070992          0.019534          0.003665           0.030664   \n",
       "\n",
       "   Cr2O3_Amp_cat_prop  F_Amp_cat_prop  Cl_Amp_cat_prop  Si_Amp_13_cat  \\\n",
       "0            0.000132             0.0              0.0       5.984905   \n",
       "\n",
       "   Mg_Amp_13_cat  Fet_Amp_13_cat  Ca_Amp_13_cat  Al_Amp_13_cat  Na_Amp_13_cat  \\\n",
       "0       2.863347        1.617377       1.838191       2.228923       0.629244   \n",
       "\n",
       "   K_Amp_13_cat  Mn_Amp_13_cat  Ti_Amp_13_cat  Cr_Amp_13_cat  F_Amp_13_cat  \\\n",
       "0      0.173141       0.032487       0.271795       0.001166           0.0   \n",
       "\n",
       "   Cl_Amp_13_cat  cation_sum_Si_Mg      Si_T   Al_IV_T  Ti_T      Cr_C  \\\n",
       "0            0.0          1.466669  5.984905  2.015095     0  0.001166   \n",
       "\n",
       "      Fe3_C      Mg_C     Fe2_C      Mn_C      Ca_B      Na_B      Na_A  \\\n",
       "0  0.777744  2.863347  0.839633  0.032487  1.838191  0.161809  0.467435   \n",
       "\n",
       "        K_A   Al_VI_C      Ti_C     Charge  Fe3_calc  Fe2_calc  O=F,Cl  Total  \\\n",
       "0  0.173141  0.213828  0.271795  45.222256  0.777744  0.839633    -0.0    NaN   \n",
       "\n",
       "   Mgno_Fe2  Mgno_FeT   Na_calc  B_Sum     A_Sum class        APE  \n",
       "0  0.773255  0.639037  0.161809    2.0  0.640576   N/A  29.021213  "
      ]
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     "metadata": {},
     "output_type": "execute_result"
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    "       equationP=\"P_Mutch2016\").P_kbar_calc[0]"
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   "execution_count": 6,
   "id": "2aa3a773-e411-4d48-8d10-9f6c4273d884",
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     "metadata": {},
     "output_type": "execute_result"
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   "source": [
    "pt.calculate_amp_only_press(amp_comps=AmpT, \n",
    "       equationP=\"P_Anderson1995\", T=1100)[0]"
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   "execution_count": 7,
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    "       equationT=\"T_Put2016_eq5\")[0]"
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   "cell_type": "code",
   "execution_count": 8,
   "id": "aa718fb9-e1e5-4873-a10b-e10e1131eec2",
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   "outputs": [
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     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
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   "source": [
    "pt.calculate_amp_only_temp(amp_comps=AmpT, \n",
    "       equationT=\"T_Put2016_eq8\", P=6)[0]"
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   "cell_type": "code",
   "execution_count": 9,
   "id": "a61df985-a7bb-4f98-8d7e-f6c0662b15c9",
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   "source": [
    "pt.calculate_amp_only_press_temp(amp_comps=AmpT,\n",
    "       equationP=\"P_Anderson1995\", equationT=\"T_Put2016_eq8\").P_kbar_calc[0]"
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  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "d40aa278-3eb7-4f5d-a6a9-8fc7dc7f90e2",
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>P_kbar_calc</th>\n",
       "      <th>T_K_calc</th>\n",
       "      <th>Delta_P_kbar_Iter</th>\n",
       "      <th>Delta_T_K_Iter</th>\n",
       "      <th>SiO2_Amp</th>\n",
       "      <th>TiO2_Amp</th>\n",
       "      <th>Al2O3_Amp</th>\n",
       "      <th>FeOt_Amp</th>\n",
       "      <th>MnO_Amp</th>\n",
       "      <th>MgO_Amp</th>\n",
       "      <th>CaO_Amp</th>\n",
       "      <th>Na2O_Amp</th>\n",
       "      <th>K2O_Amp</th>\n",
       "      <th>Cr2O3_Amp</th>\n",
       "      <th>F_Amp</th>\n",
       "      <th>Cl_Amp</th>\n",
       "      <th>Sample_ID_Amp</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.102795</td>\n",
       "      <td>1203.682746</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>40.57</td>\n",
       "      <td>2.45</td>\n",
       "      <td>12.82</td>\n",
       "      <td>13.11</td>\n",
       "      <td>0.26</td>\n",
       "      <td>13.02</td>\n",
       "      <td>11.63</td>\n",
       "      <td>2.2</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "   P_kbar_calc     T_K_calc  Delta_P_kbar_Iter  Delta_T_K_Iter  SiO2_Amp  \\\n",
       "0     0.102795  1203.682746                0.0             0.0     40.57   \n",
       "\n",
       "   TiO2_Amp  Al2O3_Amp  FeOt_Amp  MnO_Amp  MgO_Amp  CaO_Amp  Na2O_Amp  \\\n",
       "0      2.45      12.82     13.11     0.26    13.02    11.63       2.2   \n",
       "\n",
       "   K2O_Amp  Cr2O3_Amp  F_Amp  Cl_Amp  Sample_ID_Amp  \n",
       "0     0.92       0.01      0       0              0  "
      ]
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     "execution_count": 10,
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   "source": [
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    "       equationP=\"P_Ridolfi2021\", equationT=\"T_Put2016_eq8\").T_K_calc[0]"
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   "source": [
    "pt.calculate_amp_only_press_temp(amp_comps=AmpT,\n",
    "       equationP=\"P_Ridolfi2021\", equationT=\"T_Put2016_eq8\").P_kbar_calc[0]"
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    "pt.calculate_amp_liq_temp(liq_comps=LiqT, amp_comps=AmpT, equationT=\"T_Put2016_eq4a_amp_sat\")"
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   ],
   "source": [
    "pt.calculate_amp_liq_temp(liq_comps=LiqT, amp_comps=AmpT, equationT=\"T_Put2016_eq4b\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "481f39ec-c145-4dae-9f70-c9cf5e57b24d",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0    1220.480674\n",
       "dtype: float64"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_amp_liq_temp(liq_comps=LiqT, amp_comps=AmpT, equationT=\"T_Put2016_eq4b\", H2O_Liq=0)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "87dfdc44-4516-4bf5-8631-dfc56751c19c",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Note - Putirka 2016 spreadsheet calculates H2O using a H2O-solubility law of uncertian origin based on the pressure calculated for 7a, and iterates H2O and P. We dont do this, as we dont believe a pure h2o model is necessarily valid as you may be mixed fluid saturated or undersaturated. We recomend instead you choose a reasonable H2O content based on your system.\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "0    2.701862\n",
       "dtype: float64"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_amp_liq_press(liq_comps=LiqT, amp_comps=AmpT, equationP=\"P_Put2016_eq7a\", H2O_Liq=0)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "efb0bb29-d90e-4ef3-8177-1b369fd85087",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0    0.495501\n",
       "dtype: float64"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_amp_liq_press(liq_comps=LiqT, amp_comps=AmpT, equationP=\"P_Put2016_eq7b\", H2O_Liq=0)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "id": "15635fba-67e0-44ad-a55b-edc1d4ee6c1c",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>P_kbar_calc</th>\n",
       "      <th>Kd-Fe-Mg</th>\n",
       "      <th>Eq Putirka 2016?</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>4.359844</td>\n",
       "      <td>0.854897</td>\n",
       "      <td>N</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   P_kbar_calc  Kd-Fe-Mg Eq Putirka 2016?\n",
       "0     4.359844  0.854897                N"
      ]
     },
     "execution_count": 19,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_amp_liq_press(liq_comps=LiqT, amp_comps=AmpT, equationP=\"P_Put2016_eq7b\", eq_tests=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "id": "db7a3f15-6834-482b-a02d-63630a3673da",
   "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_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",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>51</td>\n",
       "      <td>0.48</td>\n",
       "      <td>19</td>\n",
       "      <td>5.3</td>\n",
       "      <td>0.1</td>\n",
       "      <td>4.5</td>\n",
       "      <td>9</td>\n",
       "      <td>4.2</td>\n",
       "      <td>0.1</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.11</td>\n",
       "      <td>5</td>\n",
       "      <td>0.1</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   SiO2_Liq  TiO2_Liq  Al2O3_Liq  FeOt_Liq  MnO_Liq  MgO_Liq  CaO_Liq  \\\n",
       "0        51      0.48         19       5.3      0.1      4.5        9   \n",
       "\n",
       "   Na2O_Liq  K2O_Liq  Cr2O3_Liq  P2O5_Liq  H2O_Liq  Fe3Fet_Liq  \n",
       "0       4.2      0.1       0.11      0.11        5         0.1  "
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "LiqT"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "id": "c12183d2-cb78-4d09-9497-2547b81c5882",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Youve selected a P-independent function\n",
      "Note - Putirka 2016 spreadsheet calculates H2O using a H2O-solubility law of uncertian origin based on the pressure calculated for 7a, and iterates H2O and P. We dont do this, as we dont believe a pure h2o model is necessarily valid as you may be mixed fluid saturated or undersaturated. We recomend instead you choose a reasonable H2O content based on your system.\n",
      "Youve selected a T-independent function\n"
     ]
    },
    {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>P_kbar_calc</th>\n",
       "      <th>T_K_calc</th>\n",
       "      <th>Delta_P_kbar_Iter</th>\n",
       "      <th>Delta_T_K_Iter</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>5.264159</td>\n",
       "      <td>1234.702307</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   P_kbar_calc     T_K_calc  Delta_P_kbar_Iter  Delta_T_K_Iter\n",
       "0     5.264159  1234.702307                0.0             0.0"
      ]
     },
     "execution_count": 21,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_amp_liq_press_temp(liq_comps=LiqT, amp_comps=AmpT, \n",
    "                                equationP=\"P_Put2016_eq7a\", equationT=\"T_Put2016_eq4b\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "id": "3bbcf0c4-d33f-4477-965a-7b986b8a32f4",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Youve selected a T-independent function\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "g:\\my drive\\postdoc\\pymme\\mybarometers\\thermobar_outer\\src\\Thermobar\\amphibole.py:453: UserWarning: This barometer gives the PH2O for the first appearance of amphibole. It should only be applied to the highest Mg# in each sample suite. Note, if there is CO2 in the system P=/ PH2O\n",
      "  w.warn('This barometer gives the PH2O for the first appearance of'\n"
     ]
    }
   ],
   "source": [
    "P_func = pt.calculate_amp_only_press(amp_comps=AmpT, equationP=\"P_Kraw2012\", T=\"Solve\", deltaNNO=1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "id": "2de4028a-b7ba-4c97-a08e-7f64430ba76f",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>PH2O_kbar_calc</th>\n",
       "      <th>Mg#_Amp</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
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       "      <td>0.154678</td>\n",
       "      <td>63.902798</td>\n",
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       "</div>"
      ],
      "text/plain": [
       "   PH2O_kbar_calc    Mg#_Amp\n",
       "0        0.154678  63.902798"
      ]
     },
     "execution_count": 23,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "P_func"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "id": "bf9601d1-6384-4a72-9ecc-52afe507be8d",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Youve selected a P-independent function\n",
      "Youve selected a T-independent function\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "g:\\my drive\\postdoc\\pymme\\mybarometers\\thermobar_outer\\src\\Thermobar\\amphibole.py:453: UserWarning: This barometer gives the PH2O for the first appearance of amphibole. It should only be applied to the highest Mg# in each sample suite. Note, if there is CO2 in the system P=/ PH2O\n",
      "  w.warn('This barometer gives the PH2O for the first appearance of'\n"
     ]
    },
    {
     "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>P_kbar_calc</th>\n",
       "      <th>T_K_calc</th>\n",
       "      <th>Delta_P_kbar_Iter</th>\n",
       "      <th>Delta_T_K_Iter</th>\n",
       "      <th>SiO2_Amp</th>\n",
       "      <th>TiO2_Amp</th>\n",
       "      <th>Al2O3_Amp</th>\n",
       "      <th>FeOt_Amp</th>\n",
       "      <th>MnO_Amp</th>\n",
       "      <th>MgO_Amp</th>\n",
       "      <th>CaO_Amp</th>\n",
       "      <th>Na2O_Amp</th>\n",
       "      <th>K2O_Amp</th>\n",
       "      <th>Cr2O3_Amp</th>\n",
       "      <th>F_Amp</th>\n",
       "      <th>Cl_Amp</th>\n",
       "      <th>Sample_ID_Amp</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.154678</td>\n",
       "      <td>1229.153401</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>40.57</td>\n",
       "      <td>2.45</td>\n",
       "      <td>12.82</td>\n",
       "      <td>13.11</td>\n",
       "      <td>0.26</td>\n",
       "      <td>13.02</td>\n",
       "      <td>11.63</td>\n",
       "      <td>2.2</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   P_kbar_calc     T_K_calc  Delta_P_kbar_Iter  Delta_T_K_Iter  SiO2_Amp  \\\n",
       "0     0.154678  1229.153401                  0               0     40.57   \n",
       "\n",
       "   TiO2_Amp  Al2O3_Amp  FeOt_Amp  MnO_Amp  MgO_Amp  CaO_Amp  Na2O_Amp  \\\n",
       "0      2.45      12.82     13.11     0.26    13.02    11.63       2.2   \n",
       "\n",
       "   K2O_Amp  Cr2O3_Amp  F_Amp  Cl_Amp  Sample_ID_Amp  \n",
       "0     0.92       0.01      0       0              0  "
      ]
     },
     "execution_count": 24,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_amp_only_press_temp( amp_comps=AmpT, \n",
    "                                equationP=\"P_Kraw2012\", equationT=\"T_Put2016_eq5\", deltaNNO=1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "id": "cb0dac06-34f9-4b01-a4eb-a49acb8ba97f",
   "metadata": {},
   "outputs": [
    {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>PH2O_kbar_calc</th>\n",
       "      <th>Mg#_Amp</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
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      ],
      "text/plain": [
       "   PH2O_kbar_calc    Mg#_Amp\n",
       "0        0.154678  63.902798"
      ]
     },
     "execution_count": 25,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pt.calculate_amp_only_press( amp_comps=AmpT, \n",
    "                                equationP=\"P_Kraw2012\", deltaNNO=1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "29859baf-b509-43d3-8243-403fb39d6dac",
   "metadata": {},
   "outputs": [],
   "source": []
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