EDS_Element_Properties.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "ename": "SyntaxError",
     "evalue": "invalid syntax (<ipython-input-1-36f894571a00>, line 1)",
     "output_type": "error",
     "traceback": [
      "\u001b[1;36m  File \u001b[1;32m\"<ipython-input-1-36f894571a00>\"\u001b[1;36m, line \u001b[1;32m1\u001b[0m\n\u001b[1;33m    Skip to content\u001b[0m\n\u001b[1;37m          ^\u001b[0m\n\u001b[1;31mSyntaxError\u001b[0m\u001b[1;31m:\u001b[0m invalid syntax\n"
     ]
    }
   ],
   "source": [
    "\"\"\"\n",
    "drix00/xray_spectrum_analyzer\n",
    "#!/usr/bin/env python\n",
    "\"\"\" \n",
    "\n",
    "###############################################################################\n",
    "# Copyright 2016 Hendrix Demers\n",
    "#\n",
    "# Licensed under the Apache License, Version 2.0 (the \"License\");\n",
    "# you may not use this file except in compliance with the License.\n",
    "# You may obtain a copy of the License at\n",
    "#\n",
    "#     http://www.apache.org/licenses/LICENSE-2.0\n",
    "#\n",
    "# Unless required by applicable law or agreed to in writing, software\n",
    "# distributed under the License is distributed on an \"AS IS\" BASIS,\n",
    "# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.\n",
    "# See the License for the specific language governing permissions and\n",
    "# limitations under the License.\n",
    "###############################################################################\n",
    "\n",
    "# Standard library modules.\n",
    "import math\n",
    "\n",
    "# Third party modules.\n",
    "\n",
    "# Local modules.\n",
    "\n",
    "# Globals and constants variables.\n",
    "g_AvogadroNumber_atom_mol = 6.02205E23\n",
    "\n",
    "g_elementSymbol = [\n",
    "        \"H\"    , \"He\" , \"Li\" , \"Be\" , \"B\"    , \"C\"    , \"N\"    , \"O\"\n",
    "    , \"F\"    , \"Ne\" , \"Na\" , \"Mg\" , \"Al\" , \"Si\" , \"P\"    , \"S\"\n",
    "    , \"Cl\" , \"Ar\" , \"K\"    , \"Ca\" , \"Sc\" , \"Ti\" , \"V\"    , \"Cr\"\n",
    "    , \"Mn\" , \"Fe\" , \"Co\" , \"Ni\" , \"Cu\" , \"Zn\" , \"Ga\" , \"Ge\"\n",
    "    , \"As\" , \"Se\" , \"Br\" , \"Kr\" , \"Rb\" , \"Sr\" , \"Y\"    , \"Zr\"\n",
    "    , \"Nb\" , \"Mo\" , \"Tc\" , \"Ru\" , \"Rh\" , \"Pd\" , \"Ag\" , \"Cd\"\n",
    "    , \"In\" , \"Sn\" , \"Sb\" , \"Te\" , \"I\"    , \"Xe\" , \"Cs\" , \"Ba\"\n",
    "    , \"La\" , \"Ce\" , \"Pr\" , \"Nd\" , \"Pm\" , \"Sm\" , \"Eu\" , \"Gd\"\n",
    "    , \"Tb\" , \"Dy\" , \"Ho\" , \"Er\" , \"Tm\" , \"Yb\" , \"Lu\" , \"Hf\"\n",
    "    , \"Ta\" , \"W\"    , \"Re\" , \"Os\" , \"Ir\" , \"Pt\" , \"Au\" , \"Hg\"\n",
    "    , \"Tl\" , \"Pb\" , \"Bi\" , \"Po\" , \"At\" , \"Rn\" , \"Fr\" , \"Ra\"\n",
    "    , \"Ac\" , \"Th\" , \"Pa\" , \"U\"    , \"Np\" , \"Pu\" , \"Am\" , \"Cm\"\n",
    "    , \"Bk\" , \"Cf\" , \"Es\" , \"Fm\" , \"Md\" , \"No\" , \"Lr\" , \"Unq\"\n",
    "    , \"Unp\" , \"Unh\"]\n",
    "\n",
    "g_elementName = [\n",
    "        \"Hydrogen\"\n",
    "    , \"Helium\"\n",
    "    , \"Lithium\"\n",
    "    , \"Beryllium\"\n",
    "    , \"Boron\"\n",
    "    , \"Carbon\"\n",
    "    , \"Nitrogen\"\n",
    "    , \"Oxygen\"\n",
    "    , \"Fluorine\"\n",
    "    , \"Neon\"\n",
    "    , \"Sodium\"\n",
    "    , \"Magnesium\"\n",
    "    , \"Aluminium\"\n",
    "    , \"Silicon\"\n",
    "    , \"Phosphorus\"\n",
    "    , \"Sulfur\"\n",
    "    , \"Chlorine\"\n",
    "    , \"Argon\"\n",
    "    , \"Potassium\"\n",
    "    , \"Calcium\"\n",
    "    , \"Scandium\"\n",
    "    , \"Titanium\"\n",
    "    ,    \"Vanadium\"\n",
    "    , \"Chromium\"\n",
    "    , \"Manganese\"\n",
    "    , \"Iron\"\n",
    "    , \"Cobalt\"\n",
    "    , \"Nickel\"\n",
    "    , \"Copper\"\n",
    "    , \"Zinc\"\n",
    "    , \"Gallium\"\n",
    "    , \"Germanium\"\n",
    "    , \"Arsenic\"\n",
    "    , \"Selenium\"\n",
    "    , \"Bromine\"\n",
    "    , \"Krypton\"\n",
    "    , \"Rubidium\"\n",
    "    , \"Strontium\"\n",
    "    , \"Yttrium\"\n",
    "    , \"Zirconium\"\n",
    "    , \"Niobium\"\n",
    "    , \"Molybdenum\"\n",
    "    , \"Technetium\"\n",
    "    , \"Ruthenium\"\n",
    "    , \"Rhodium\"\n",
    "    , \"Palladium\"\n",
    "    , \"Silver\"\n",
    "    , \"Cadmium\"\n",
    "    , \"Indium\"\n",
    "    , \"Tin\"\n",
    "    , \"Antimony\"\n",
    "    , \"Tellurium\"\n",
    "    , \"Iodine\"\n",
    "    , \"Xenon\"\n",
    "    , \"Cesium\"\n",
    "    , \"Barium\"\n",
    "    , \"Lanthanum\"\n",
    "    , \"Cerium\"\n",
    "    , \"Praseodymium\"\n",
    "    , \"Neodymium\"\n",
    "    , \"Promethium\"\n",
    "    , \"Samarium\"\n",
    "    , \"Europium\"\n",
    "    , \"Gadolinium\"\n",
    "    , \"Terbium\"\n",
    "    , \"Dysprosium\"\n",
    "    , \"Holmium\"\n",
    "    , \"Erbium\"\n",
    "    , \"Thulium\"\n",
    "    , \"Ytterbium\"\n",
    "    ,    \"Lutetium\"\n",
    "    , \"Hafnium\"\n",
    "    , \"Tantalum\"\n",
    "    , \"Tungsten\"\n",
    "    , \"Rhenium\"\n",
    "    , \"Osmium\"\n",
    "    , \"Iridium\"\n",
    "    , \"Platinum\"\n",
    "    , \"Gold\"\n",
    "    , \"Mercury\"\n",
    "    , \"Thallium\"\n",
    "    , \"Lead\"\n",
    "    , \"Bismuth\"\n",
    "    , \"Polonium\"\n",
    "    , \"Astatine\"\n",
    "    , \"Radon\"\n",
    "    , \"Francium\"\n",
    "    , \"Radium\"\n",
    "    , \"Actinium\"\n",
    "    , \"Thorium\"\n",
    "    , \"Protactinium\"\n",
    "    , \"Uranium\"\n",
    "    , \"Neptunium\"\n",
    "    , \"Plutonium\"\n",
    "    , \"Americium\"\n",
    "    , \"Curium\"\n",
    "    , \"Berkelium\"\n",
    "    , \"Californium\"\n",
    "    , \"Einsteinium\"\n",
    "    , \"Fermium\"\n",
    "    , \"Mendelevium\"\n",
    "    , \"Nobelium\"\n",
    "    , \"Lawrencium\"\n",
    "    , \"Unnilquadium\"\n",
    "    , \"Unnilpentium\"\n",
    "    , \"Unnilhexium\"]\n",
    "\n",
    "\"\"\"\n",
    " * Mass density of element in atomic number order.\n",
    " *\n",
    " * For elment H to Cm (1--96).\n",
    " *\n",
    " * In \\f$ \\gram\\per\\centi\\meter^{3} \\f$.\n",
    " *\n",
    " * From: Tableau periodique des elements, Sargent-Welch scientifique Canada\n",
    " * Limitee.\n",
    " *\n",
    " * @note Element Z = 85 and 87 set to 1 for the calculation.\n",
    "\"\"\"\n",
    "g_massDensity_g_cm3 = [\n",
    "    0.0899, 0.1787, 0.5300, 1.8500, 2.3400, 2.6200, 1.2510, 1.4290,\n",
    "    1.6960, 0.9010, 0.9700, 1.7400, 2.7000, 2.3300, 1.8200, 2.0700,\n",
    "    3.1700, 1.7840, 0.8600, 1.5500, 3.0000, 4.5000, 5.8000, 7.1900,\n",
    "    7.4300, 7.8600, 8.9000, 8.9000, 8.9600, 7.1400, 5.9100, 5.3200,\n",
    "    5.7200, 4.8000, 3.1200, 3.7400, 1.5300, 2.6000, 4.5000, 6.4900,\n",
    "    8.5500, 10.200, 11.500, 12.200, 12.400, 12.000, 10.500, 8.6500,\n",
    "    7.3100, 7.3000, 6.6800, 6.2400, 4.9200, 5.8900, 1.8700, 3.5000,\n",
    "    6.7000, 6.7800, 6.7700, 7.0000, 6.4750, 7.5400, 5.2600, 7.8900,\n",
    "    8.2700, 8.5400, 8.8000, 9.0500, 9.3300, 6.9800, 9.8400, 13.100,\n",
    "    16.600, 19.300, 21.000, 22.400, 22.500, 21.400, 19.300, 13.530,\n",
    "    11.850, 11.400, 9.8000, 9.4000, 1.0000, 9.9100, 1.0000, 5.0000,\n",
    "    10.070, 11.700, 15.400, 18.900, 20.400, 19.800, 13.600, 13.511\n",
    "]\n",
    "\"\"\"\n",
    " * Atomic weight of element in atomic number order.\n",
    " *\n",
    " * For element H to Sg (1--106).\n",
    " *\n",
    " * Unit \\f$ \\gram\\per\\mole \\f$.\n",
    " *\n",
    " * From: Tableau periodique des elements, Sargent-Welch scientifique Canada\n",
    " * Limitee.\n",
    "\"\"\"\n",
    "g_atomicMass_g_mol = [\n",
    "    1.0079000, 4.0026000, 6.9410000, 9.0121800, 10.810000, 12.011000,\n",
    "    14.006700, 15.999400, 18.998403, 20.179000, 22.989770, 24.305000,\n",
    "    26.981540, 28.085500, 30.973760, 32.060000, 35.453000, 39.948000,\n",
    "    39.098300, 40.080000, 44.955900, 47.900000, 50.941500, 51.996000,\n",
    "    54.938000, 55.847000, 58.933200, 58.700000, 63.546000, 65.380000,\n",
    "    69.720000, 72.590000, 74.921600, 78.960000, 79.904000, 83.800000,\n",
    "    85.467800, 87.620000, 88.905600, 91.220000, 92.906400, 95.940000,\n",
    "    98.000000, 101.07000, 102.90550, 106.40000, 107.86800, 112.41000,\n",
    "    114.82000, 118.69000, 121.75000, 127.60000, 126.90450, 131.30000,\n",
    "    132.90540, 137.33000, 138.90550, 140.12000, 140.90770, 144.24000,\n",
    "    145.00000, 150.40000, 151.96000, 157.25000, 158.92540, 162.50000,\n",
    "    164.93040, 167.26000, 168.93420, 173.04000, 174.96700, 178.49000,\n",
    "    180.94790, 183.85000, 186.20700, 190.20000, 192.22000, 195.09000,\n",
    "    196.96650, 200.59000, 204.37000, 207.20000, 208.98040, 209.00000,\n",
    "    210.00000, 222.00000, 223.00000, 226.02540, 227.02780, 232.03810,\n",
    "    231.03590, 238.02900, 237.04820, 244.00000, 243.00000, 247.00000,\n",
    "    247.00000, 251.00000, 252.00000, 257.00000, 258.00000, 259.00000,\n",
    "    260.00000, 261.00000, 262.00000, 263.00000\n",
    "]\n",
    "\n",
    "\"\"\"\n",
    " * Fermi energy of element in atomic number order.\n",
    " *\n",
    " * For element H to Lr (1--103).\n",
    " * From: CASINO source code, DOS version.\n",
    " *\n",
    " * @todo Add units.\n",
    "\"\"\"\n",
    "g_FermiEnergy = [\n",
    "    1.000, 1.000, 4.700, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000,\n",
    "    1.000, 3.100, 1.000, 1.000, 0.555, 1.000, 1.000, 1.000, 1.000,\n",
    "    1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000,\n",
    "    1.000, 7.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000,\n",
    "    1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000,\n",
    "    1.000, 5.500, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000,\n",
    "    1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000,\n",
    "    1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000,\n",
    "    1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 5.500, 1.000, 1.000,\n",
    "    1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000,\n",
    "    1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 0.000,\n",
    "    1.000, 1.000, 1.000, 1.000\n",
    "]\n",
    "\n",
    "\"\"\"\n",
    " * Fermi wavelength of element in atomic number order.\n",
    " *\n",
    " * For element H to Lr (1--103).\n",
    " * From: CASINO source code, DOS version.\n",
    " *\n",
    " * @todo Add units.\n",
    "\"\"\"\n",
    "g_kFermi = [\n",
    "    7.00E7, 7.00E7, 1.10E8, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7,\n",
    "    7.00E7, 7.00E7, 9.00E7, 7.00E7, 7.00E7, 4.00E7, 7.00E7, 7.00E7,\n",
    "    7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7,\n",
    "    7.00E7, 7.00E7, 7.00E7, 7.00E7, 1.35E8, 7.00E7, 7.00E7, 7.00E7,\n",
    "    7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7,\n",
    "    7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 1.19E8, 7.00E7,\n",
    "    7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7,\n",
    "    7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7,\n",
    "    7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7,\n",
    "    7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 1.19E8, 7.00E7,\n",
    "    7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7,\n",
    "    7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7, 7.00E7,\n",
    "    7.00E7, 7.00E7, 0.00E0, 7.00E7, 7.00E7, 7.00E7, 7.00E7\n",
    "]\n",
    "\n",
    "\"\"\"\n",
    " * Plasmon energy of element in atomic number order.\n",
    " *\n",
    " * For element H to Lr (1--103).\n",
    " * From: CASINO source code, DOS version.\n",
    " *\n",
    " * @todo Add units.\n",
    "\"\"\"\n",
    "g_plasmonEnergy = [\n",
    "    15.0, 15.0, 7.10, 18.7, 22.7, 15.0, 15.0, 15.0, 15.0, 15.0, 5.70,\n",
    "    10.3, 15.0, 16.7, 15.0, 15.0, 15.0, 15.0, 3.70, 8.80, 14.0, 17.9,\n",
    "    21.8, 24.9, 21.6, 23.0, 20.9, 20.7, 19.3, 17.2, 13.8, 16.2, 15.0,\n",
    "    15.0, 15.0, 15.0, 3.41, 8.00, 12.5, 15.0, 15.0, 15.0, 15.0, 15.0,\n",
    "    15.0, 15.0, 15.0, 19.2, 15.0, 13.4, 15.2, 17.0, 11.4, 15.0, 2.90,\n",
    "    7.20, 15.0, 15.0, 15.0, 15.0, 15.0, 15.0, 15.0, 15.0, 13.3, 15.0,\n",
    "    15.0, 14.0, 15.0, 15.0, 15.0, 15.0, 15.0, 15.0, 15.0, 15.0, 15.0,\n",
    "    35.0, 15.0, 15.0, 15.0, 13.0, 14.2, 15.0, 15.0, 15.0, 15.0, 15.0,\n",
    "    25.0, 15.0, 15.0, 15.0, 15.0, 15.0, 15.0, 15.0, 15.0, 15.0, 15.0,\n",
    "    15.0, 15.0, 15.0, 15.0\n",
    "]\n",
    "def getMassDensity_g_cm3(atomicNumber):\n",
    "    index = int(atomicNumber)-1\n",
    "    return g_massDensity_g_cm3[index]\n",
    "\n",
    "def getAtomicMass_g_mol(atomicNumber):\n",
    "    index = int(atomicNumber)-1\n",
    "    return g_atomicMass_g_mol[index]\n",
    "\n",
    "def getFermiEnergy_eV(atomicNumber):\n",
    "    index = int(atomicNumber)-1\n",
    "    return g_FermiEnergy[index]\n",
    "\n",
    "def getKFermi_eV(atomicNumber):\n",
    "    index = int(atomicNumber)-1\n",
    "    return g_kFermi[index]\n",
    "\n",
    "def getPlasmonEnergy_eV(atomicNumber):\n",
    "    index = int(atomicNumber)-1\n",
    "    return g_plasmonEnergy[index]\n",
    "\n",
    "def getMeanIonizationEnergy_eV(atomicNumber):\n",
    "    \"\"\"\n",
    "     * Get the mean ionization potential from the atomic number.\n",
    "     *\n",
    "     * In \\f$ \\electronvolt \\f$.\n",
    "     *\n",
    "     * @param[in] atomicNumber Atomic number.\n",
    "    \"\"\"\n",
    "\n",
    "    if atomicNumber <= 13.0:\n",
    "        Value = 11.5*atomicNumber\n",
    "    else:\n",
    "        if math.pow(atomicNumber, 0.19) > 0.0:\n",
    "            Value = 9.76*atomicNumber + 58.8/math.pow(atomicNumber, 0.19)\n",
    "        else:\n",
    "            Value = 0.0\n",
    "\n",
    "    return Value\n",
    "\n",
    "def getKRatioCorrection(atomicNumber):\n",
    "    \"\"\"\n",
    "     * Get the constant k ratio correction needed by the mean ionization potential\n",
    "     * from the atomic number.\n",
    "     *\n",
    "     * @param[in] atomicNumber Atomic number.\n",
    "    \"\"\"\n",
    "    Value = 0.734*math.pow(atomicNumber, 0.037)\n",
    "\n",
    "    return Value\n",
    "\n",
    "def getKRatioCorrectionMonsel(atomicNumber, workFunction_keV):\n",
    "    \"\"\"\n",
    "/// K value as defined by Monsel.\n",
    "/// Used in DE/DS calculation. Casino uses K Gauvin,but for low energy,\n",
    "/// JR Lowney says that this one is more appropriate (and by experience,\n",
    "/// it is effectively better for the secondary yield).\n",
    "/// <p> NOTE : Depends on J (ionisation potential). So it must already be calculated before.\n",
    "/// @param element Element for whom we want to calculate the K value.\n",
    "/// @return The K value of the element passed in argument\n",
    "    \"\"\"\n",
    "    value = (0.8576 - (workFunction_keV + 1.0e-3)/getMeanIonizationEnergy_eV(atomicNumber))\n",
    "\n",
    "    return value\n",
    "\n",
    "def computeAtomicDensity_atom_cm3(massDensity_g_cm3, atomicMass_g_mol):\n",
    "    \"\"\"\n",
    "     * Compute the atomic density.\n",
    "     *\n",
    "     * \\f[\n",
    "     *     n_{i} = \\frac{N_{A} \\rho_{i}}{A_{i}}\n",
    "     * \\f]\n",
    "     * where\n",
    "     * - \\f$ n_{i} \\f$ is the atomic density in \\f$ \\mathrm{atoms}\\per\\centi\\meter^{3} \\f$\n",
    "     * - \\f$ N_{A} \\f$ is the Avogadro number in \\f$ \\mathrm{atoms}\\per\\mole \\f$\n",
    "     * - \\f$ \\rho_{i} \\f$ is the mass density in \\f$ \\gram\\per\\centi\\meter^{3} \\f$\n",
    "     * - \\f$ A_{i} \\f$ is the atomic mass in \\f$ \\gram\\per\\mole \\f$\n",
    "     *\n",
    "     * \\param[in] massDensity_g_cm3\n",
    "     * \\param[in] atomicMass_g_mol\n",
    "    \"\"\"\n",
    "\n",
    "    return g_AvogadroNumber_atom_mol*massDensity_g_cm3/atomicMass_g_mol\n",
    "\n",
    "def getSymbol(atomicNumber):\n",
    "    index = int(atomicNumber-1)\n",
    "    return g_elementSymbol[index]\n",
    "\n",
    "def getName(atomicNumber):\n",
    "    index = int(atomicNumber)-1\n",
    "    return g_elementName[index]\n",
    "\n",
    "def getAtomicNumberBySymbol(symbol):\n",
    "        try:\n",
    "            return g_elementSymbol.index(symbol.capitalize())+1\n",
    "        except ValueError:\n",
    "            print(symbol)\n",
    "\n",
    "def getAtomicNumberByName(name):\n",
    "        try:\n",
    "            return g_elementName.index(name.capitalize())+1\n",
    "        except ValueError:\n",
    "            print(name)\n",
    "\n",
    "def getAtomicNumber(atomicNumber=None, name=None, symbol=None):\n",
    "    if atomicNumber != None:\n",
    "        return int(atomicNumber)\n",
    "    elif name != None:\n",
    "        return getAtomicNumberByName(name)\n",
    "    elif symbol != None:\n",
    "        return getAtomicNumberBySymbol(symbol)\n",
    "\n",
    "def run():\n",
    "    print(getMassDensity_g_cm3(24))\n",
    "    print(7.19*0.054)\n",
    "\n",
    "def runAtomicNumberSymbol():\n",
    "    atomicNumbers = range(1, 92+1, 1)\n",
    "\n",
    "    for atomicNumber in atomicNumbers:\n",
    "        symbol = getSymbol(atomicNumber)\n",
    "        print(\"%s\" % (symbol))\n",
    "\n",
    "def create_csv_file(output_path):\n",
    "    print(output_path)\n",
    "    file_name = \"element_properties.csv\"\n",
    "    file_path = os.path.join(output_path, file_name)\n",
    "    print(file_path)\n",
    "\n",
    "    print(len(g_elementName))\n",
    "\n",
    "    with open(file_path, 'w', newline='\\n') as output_file:\n",
    "        writer = csv.writer(output_file)\n",
    "\n",
    "        row = [\"atomic number\"]\n",
    "        row.append(\"symbol\")\n",
    "        row.append(\"name\")\n",
    "        row.append(\"mass density (g/cm3)\")\n",
    "        row.append(\"atomic mass (g/mol)\")\n",
    "        row.append(\"Fermi energy (eV)\")\n",
    "        row.append(\"k Fermi (eV)\")\n",
    "        row.append(\"plasmon energy (eV)\")\n",
    "\n",
    "        writer.writerow(row)\n",
    "\n",
    "        atomic_numbers = range(1, 106+1)\n",
    "        for atomic_number in atomic_numbers:\n",
    "            row = [atomic_number]\n",
    "            row.append(getSymbol(atomic_number))\n",
    "            row.append(getName(atomic_number))\n",
    "            try:\n",
    "                row.append(getMassDensity_g_cm3(atomic_number))\n",
    "            except IndexError:\n",
    "                row.append(\"\")\n",
    "            try:\n",
    "                row.append(getAtomicMass_g_mol(atomic_number))\n",
    "            except IndexError:\n",
    "                row.append(\"\")\n",
    "            try:\n",
    "                row.append(getFermiEnergy_eV(atomic_number))\n",
    "            except IndexError:\n",
    "                row.append(\"\")\n",
    "            try:\n",
    "                row.append(getKFermi_eV(atomic_number))\n",
    "            except IndexError:\n",
    "                row.append(\"\")\n",
    "            try:\n",
    "                row.append(getPlasmonEnergy_eV(atomic_number))\n",
    "            except IndexError:\n",
    "                row.append(\"\")\n",
    "\n",
    "            writer.writerow(row)\n",
    "\n",
    "\n",
    "if __name__ == '__main__': #pragma: no cover\n",
    "    import sys\n",
    "    import os.path\n",
    "    import csv\n",
    "\n",
    "    #runAtomicNumberSymbol()\n",
    "\n",
    "    if len(sys.argv) > 1:\n",
    "        create_csv_file(sys.argv[1])\n",
    "\n",
    "    © 2019 GitHub, Inc.\n",
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    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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