{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "GlassPy: loading data\n",
    "=====================\n",
    "\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Introduction\n",
    "\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "GlassPy can load experimental data in its subpackage `glasspy.data`. Currently, GlassPy has the SciGlass database as an available data source.\n",
    "\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Basic usage\n",
    "\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Below is a minimal example of loading SciGlass data into a `pandas` DataFrame. This loads the SciGlass data with the default configuration. This means that you will load most of the available data and metadata.\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "from glasspy.data import SciGlass\n",
    "\n",
    "source = SciGlass()\n",
    "df = source.data"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "It takes a while to run this cell, but after it loads all the data, we can check what we have.\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
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       "              elements                                                         \\\n",
       "                     H   Li   Be         B    C    N         O    F        Na   \n",
       "ID                                                                              \n",
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       "\n",
       "                         ...              property                      \\\n",
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       "\n",
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       "                      metadata                                        \\\n",
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       "...                        ...              ...   ...            ...   \n",
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       "\n",
       "                               \n",
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       "...                       ...  \n",
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     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "To avoid naming conflicts and to make it easier to navigate through the DataFrame, the data is structured in two levels. In the first level, we have information grouped by composition, property, or metadata.\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Index(['elements', 'compounds', 'property', 'metadata'], dtype='object')\n"
     ]
    }
   ],
   "source": [
    "print(df.columns.levels[0])"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "So if you want to explore the chemical elements of the data, you can just filter that part of the DataFrame.\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
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       "      <th></th>\n",
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       "  </tbody>\n",
       "</table>\n",
       "<p>283102 rows × 76 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                 H   Li   Be         B    C    N         O    F        Na  \\\n",
       "ID                                                                          \n",
       "20400020000    0.0  0.0  0.0  0.000000  0.0  0.0  0.666667  0.0  0.000000   \n",
       "20500020001    0.0  0.0  0.0  0.000000  0.0  0.0  0.579213  0.0  0.196815   \n",
       "20500020002    0.0  0.0  0.0  0.000000  0.0  0.0  0.580869  0.0  0.193449   \n",
       "20500020003    0.0  0.0  0.0  0.000000  0.0  0.0  0.581986  0.0  0.187167   \n",
       "20500020004    0.0  0.0  0.0  0.000000  0.0  0.0  0.583672  0.0  0.183080   \n",
       "...            ...  ...  ...       ...  ...  ...       ...  ...       ...   \n",
       "4493300611694  0.0  0.0  0.0  0.000000  0.0  0.0  0.625485  0.0  0.000000   \n",
       "4493300611695  0.0  0.0  0.0  0.001948  0.0  0.0  0.637540  0.0  0.000000   \n",
       "4493300611696  0.0  0.0  0.0  0.000000  0.0  0.0  0.635921  0.0  0.000000   \n",
       "4493300611697  0.0  0.0  0.0  0.014544  0.0  0.0  0.622226  0.0  0.035890   \n",
       "4493300611698  0.0  0.0  0.0  0.041532  0.0  0.0  0.634462  0.0  0.000000   \n",
       "\n",
       "                     Mg  ...    W   Re   Pt   Au   Hg   Tl   Pb   Bi   Th    U  \n",
       "ID                       ...                                                    \n",
       "20400020000    0.000000  ...  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  \n",
       "20500020001    0.000000  ...  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  \n",
       "20500020002    0.000000  ...  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  \n",
       "20500020003    0.000000  ...  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  \n",
       "20500020004    0.000000  ...  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  \n",
       "...                 ...  ...  ...  ...  ...  ...  ...  ...  ...  ...  ...  ...  \n",
       "4493300611694  0.049125  ...  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  \n",
       "4493300611695  0.009932  ...  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  \n",
       "4493300611696  0.000000  ...  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  \n",
       "4493300611697  0.000000  ...  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  \n",
       "4493300611698  0.000487  ...  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  \n",
       "\n",
       "[283102 rows x 76 columns]"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "els = df[\"elements\"]\n",
    "els"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "The same is true if you want to explore a particular column of the DataFrame. Suppose you want to explore the glass transition temperature:\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "ID\n",
       "20400020000          NaN\n",
       "20500020001      1017.15\n",
       "20500020002      1096.15\n",
       "20500020003      1013.15\n",
       "20500020004      1013.15\n",
       "                  ...   \n",
       "4493300611694        NaN\n",
       "4493300611695        NaN\n",
       "4493300611696        NaN\n",
       "4493300611697        NaN\n",
       "4493300611698        NaN\n",
       "Name: Tg, Length: 283102, dtype: float64"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Tg = df[\"property\"][\"Tg\"]\n",
    "Tg"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "As you can see, not all entries have a value for Tg.\n",
    "\n",
    "To check for all available properties in GlassPy, run:\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "['T0', 'T1', 'T2', 'T3', 'T4', 'T5', 'T6', 'T7', 'T8', 'T9', 'T10', 'T11', 'T12', 'Viscosity773K', 'Viscosity873K', 'Viscosity973K', 'Viscosity1073K', 'Viscosity1173K', 'Viscosity1273K', 'Viscosity1373K', 'Viscosity1473K', 'Viscosity1573K', 'Viscosity1673K', 'Viscosity1773K', 'Viscosity1873K', 'Viscosity2073K', 'Viscosity2273K', 'Viscosity2473K', 'Tg', 'Tmelt', 'Tliquidus', 'TLittletons', 'TAnnealing', 'Tstrain', 'Tsoft', 'TdilatometricSoftening', 'AbbeNum', 'RefractiveIndex', 'RefractiveIndexLow', 'RefractiveIndexHigh', 'MeanDispersion', 'Permittivity', 'TangentOfLossAngle', 'TresistivityIs1MOhm.m', 'Resistivity273K', 'Resistivity373K', 'Resistivity423K', 'Resistivity573K', 'Resistivity1073K', 'Resistivity1273K', 'Resistivity1473K', 'Resistivity1673K', 'YoungModulus', 'ShearModulus', 'Microhardness', 'PoissonRatio', 'Density293K', 'Density1073K', 'Density1273K', 'Density1473K', 'Density1673K', 'ThermalConductivity', 'ThermalShockRes', 'CTEbelowTg', 'CTE328K', 'CTE373K', 'CTE433K', 'CTE483K', 'CTE623K', 'Cp293K', 'Cp473K', 'Cp673K', 'Cp1073K', 'Cp1273K', 'Cp1473K', 'Cp1673K', 'NucleationTemperature', 'NucleationRate', 'TMaxGrowthVelocity', 'MaxGrowthVelocity', 'CrystallizationPeak', 'CrystallizationOnset', 'SurfaceTensionAboveTg', 'SurfaceTension1173K', 'SurfaceTension1473K', 'SurfaceTension1573K', 'SurfaceTension1673K']\n"
     ]
    }
   ],
   "source": [
    "print(SciGlass.available_properties())"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "See the `pandas` [documentation](https://pandas.pydata.org/docs/) if you are not familiar with how to use a `pandas` DataFrame.\n",
    "\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Controlling the initial data collection\n",
    "\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "It takes a while to load all the SciGlass data. It is wise to load only what you will actually use. You can control what you load by passing your configuration as dictionaries to the `SciGlass` class.\n",
    "\n",
    "For example, say you don&rsquo;t want glasses with silver or gold in their composition, you are only interested in the glass transition temperature, and you don&rsquo;t want information about the compounds that make up the glass. You can run this query like this:\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [],
   "source": [
    "all_properties_except_Tg = SciGlass.available_properties()\n",
    "all_properties_except_Tg.remove(\"Tg\")\n",
    "\n",
    "config_el = {\n",
    "    \"drop\": [\"Ag\", \"Au\"],\n",
    "}\n",
    "\n",
    "config_prop = {\n",
    "    \"keep\": [\"Tg\"],\n",
    "    \"drop\": all_properties_except_Tg,\n",
    "}\n",
    "\n",
    "config_comp = {}\n",
    "\n",
    "source = SciGlass(\n",
    "    elements_cfg=config_el,\n",
    "    properties_cfg=config_prop,\n",
    "    compounds_cfg=config_comp,\n",
    ")\n",
    "\n",
    "df = source.data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "      <th colspan=\"16\" halign=\"left\">elements</th>\n",
       "      <th>property</th>\n",
       "      <th colspan=\"4\" halign=\"left\">metadata</th>\n",
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       "      <th>H</th>\n",
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       "      <th>Th</th>\n",
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       "      <th>Tg</th>\n",
       "      <th>ChemicalAnalysis</th>\n",
       "      <th>Author</th>\n",
       "      <th>Year</th>\n",
       "      <th>NumberElements</th>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>ID</th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>20500020001</th>\n",
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       "      <td>57.921249</td>\n",
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       "      <td>19.681530</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>1017.15</td>\n",
       "      <td>False</td>\n",
       "      <td>Hoj J.W.</td>\n",
       "      <td>1992</td>\n",
       "      <td>5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20500020002</th>\n",
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       "      <td>1096.15</td>\n",
       "      <td>False</td>\n",
       "      <td>Hoj J.W.</td>\n",
       "      <td>1992</td>\n",
       "      <td>5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
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       "      <td>58.198601</td>\n",
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       "      <td>0.000000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1013.15</td>\n",
       "      <td>False</td>\n",
       "      <td>Hoj J.W.</td>\n",
       "      <td>1992</td>\n",
       "      <td>5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20500020004</th>\n",
       "      <td>0.0</td>\n",
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       "      <td>58.367241</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>1013.15</td>\n",
       "      <td>False</td>\n",
       "      <td>Hoj J.W.</td>\n",
       "      <td>1992</td>\n",
       "      <td>5</td>\n",
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       "    <tr>\n",
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       "      <td>978.15</td>\n",
       "      <td>False</td>\n",
       "      <td>Hoj J.W.</td>\n",
       "      <td>1992</td>\n",
       "      <td>5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
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       "      <td>543.15</td>\n",
       "      <td>False</td>\n",
       "      <td>Jung Woo Man</td>\n",
       "      <td>2019</td>\n",
       "      <td>9</td>\n",
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       "    <tr>\n",
       "      <th>4493200611416</th>\n",
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       "      <td>False</td>\n",
       "      <td>Jung Woo Man</td>\n",
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       "    </tr>\n",
       "    <tr>\n",
       "      <th>4493200611417</th>\n",
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       "      <td>0.0</td>\n",
       "      <td>532.15</td>\n",
       "      <td>False</td>\n",
       "      <td>Jung Woo Man</td>\n",
       "      <td>2019</td>\n",
       "      <td>9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4493200611418</th>\n",
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       "      <td>0.0</td>\n",
       "      <td>506.15</td>\n",
       "      <td>False</td>\n",
       "      <td>Jung Woo Man</td>\n",
       "      <td>2019</td>\n",
       "      <td>9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4493200611419</th>\n",
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       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>91738 rows × 78 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "              elements                                                      \\\n",
       "                     H        Li   Be          B    C    N          O    F   \n",
       "ID                                                                           \n",
       "20500020001        0.0  0.000000  0.0   0.000000  0.0  0.0  57.921249  0.0   \n",
       "20500020002        0.0  0.000000  0.0   0.000000  0.0  0.0  58.086941  0.0   \n",
       "20500020003        0.0  0.000000  0.0   0.000000  0.0  0.0  58.198601  0.0   \n",
       "20500020004        0.0  0.000000  0.0   0.000000  0.0  0.0  58.367241  0.0   \n",
       "20500020005        0.0  0.000000  0.0   0.000000  0.0  0.0  58.282768  0.0   \n",
       "...                ...       ...  ...        ...  ...  ...        ...  ...   \n",
       "4493200611415      0.0  7.250638  0.0   2.368801  0.0  0.0  59.389221  0.0   \n",
       "4493200611416      0.0  7.445931  0.0   2.358826  0.0  0.0  59.595871  0.0   \n",
       "4493200611417      0.0  6.593068  0.0  10.288480  0.0  0.0  59.600090  0.0   \n",
       "4493200611418      0.0  5.919064  0.0   1.936039  0.0  0.0  64.014076  0.0   \n",
       "4493200611419      0.0  6.371798  0.0   2.019926  0.0  0.0  63.761761  0.0   \n",
       "\n",
       "                               ...                                      \\\n",
       "                      Na   Mg  ...         Tl   Pb        Bi   Th    U   \n",
       "ID                             ...                                       \n",
       "20500020001    19.681530  0.0  ...   0.000000  0.0  0.000000  0.0  0.0   \n",
       "20500020002    19.344940  0.0  ...   0.000000  0.0  0.000000  0.0  0.0   \n",
       "20500020003    18.716690  0.0  ...   0.000000  0.0  0.000000  0.0  0.0   \n",
       "20500020004    18.308001  0.0  ...   0.000000  0.0  0.000000  0.0  0.0   \n",
       "20500020005    18.264561  0.0  ...   0.000000  0.0  0.000000  0.0  0.0   \n",
       "...                  ...  ...  ...        ...  ...       ...  ...  ...   \n",
       "4493200611415   0.000000  0.0  ...   8.964828  0.0  5.536447  0.0  0.0   \n",
       "4493200611416   0.000000  0.0  ...   6.650183  0.0  5.808963  0.0  0.0   \n",
       "4493200611417   0.000000  0.0  ...  10.782570  0.0  0.000000  0.0  0.0   \n",
       "4493200611418   0.000000  0.0  ...   7.322553  0.0  0.000000  0.0  0.0   \n",
       "4493200611419   0.000000  0.0  ...   7.882636  0.0  0.000000  0.0  0.0   \n",
       "\n",
       "              property         metadata                                     \n",
       "                    Tg ChemicalAnalysis        Author  Year NumberElements  \n",
       "ID                                                                          \n",
       "20500020001    1017.15            False      Hoj J.W.  1992              5  \n",
       "20500020002    1096.15            False      Hoj J.W.  1992              5  \n",
       "20500020003    1013.15            False      Hoj J.W.  1992              5  \n",
       "20500020004    1013.15            False      Hoj J.W.  1992              5  \n",
       "20500020005     978.15            False      Hoj J.W.  1992              5  \n",
       "...                ...              ...           ...   ...            ...  \n",
       "4493200611415   543.15            False  Jung Woo Man  2019              9  \n",
       "4493200611416   545.15            False  Jung Woo Man  2019              9  \n",
       "4493200611417   532.15            False  Jung Woo Man  2019              9  \n",
       "4493200611418   506.15            False  Jung Woo Man  2019              9  \n",
       "4493200611419   522.15            False  Jung Woo Man  2019              9  \n",
       "\n",
       "[91738 rows x 78 columns]"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "See the documentation for the `SciGlass` class for more information on how to control your initial data collection.\n",
    "\n"
   ]
  }
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