fc01d7f3de
In the atomic weights struct in Elements.cpp, ensure that there is no space before the closing brace of an element and that there is one space between the longest element name and a 3-digit weight.
347 lines
12 KiB
C++
347 lines
12 KiB
C++
/**
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* @file Elements.cpp
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* This file contains a database of atomic weights.
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*/
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// This file is part of Cantera. See License.txt in the top-level directory or
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// at https://cantera.org/license.txt for license and copyright information.
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#include "cantera/thermo/Elements.h"
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#include "cantera/base/ctml.h"
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#include "cantera/base/stringUtils.h"
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using namespace std;
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namespace Cantera
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{
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/*! Database for atomic weights
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* Values are used from CIAAW. Atomic weights of the elements 2017
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* when a single value is given. Available online at
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* http://www.ciaaw.org/atomic-weights.htm
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*
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* When a range of values is given in the CIAAW table, the "conventional
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* atomic weight" from the IUPAC Periodic Table is used. Available
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* online at https://iupac.org/wp-content/uploads/2018/12/IUPAC_Periodic_Table-01Dec18.pdf
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*
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* If no value is given in either source, it is because no stable isotopes of
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* that element are known and the atomic weight of that element is listed here
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* as -1.0
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*
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* units = kg / kg-mol (or equivalently gm / gm-mol)
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*
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* This structure was picked because it's simple, compact, and extensible.
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*/
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struct atomicWeightData {
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string symbol; //!< Element symbol, first letter capitalized
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string fullName; //!< Element full name, first letter lowercase
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double atomicWeight; //!< Element atomic weight in kg / kg-mol, if known. -1 if no stable isotope
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};
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/*! Database for named isotopic weights
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* Values are used from
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* Kim S, Chen J, Cheng T, Gindulyte A, He J, He S, Li Q, Shoemaker BA,
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* Thiessen PA, Yu B, Zaslavsky L, Zhang J, Bolton EE. PubChem 2019
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* update: improved access to chemical data. Nucleic Acids Res. 2019
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* Jan 8; 47(D1):D1102-1109. doi:10.1093/nar/gky1033.
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* [PubMed PMID:30371825]
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*
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* units = kg / kg-mol (or equivalently gm / gm-mol)
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*
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* This structure was picked because it's simple, compact, and extensible.
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*/
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struct isotopeWeightData {
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string symbol; //!< Isotope symbol, first letter capitalized
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string fullName; //!< Isotope full name, first letter lowercase
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double atomicWeight; //!< Isotope atomic weight in kg / kg-mol
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int atomicNumber; //!< Isotope atomic number
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};
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/*!
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* @var static struct atomicWeightData atomicWeightTable[]
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* \brief atomicWeightTable is a vector containing the atomic weights database.
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*
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* atomicWeightTable[] is a static variable with scope limited to this file.
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* It can only be referenced via the functions in this file.
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*
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* The size of the table is given by the initial instantiation.
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*/
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static struct atomicWeightData atomicWeightTable[] = {
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{"H", "hydrogen", 1.008},
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{"He", "helium", 4.002602},
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{"Li", "lithium", 6.94},
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{"Be", "beryllium", 9.0121831},
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{"B", "boron", 10.81},
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{"C", "carbon", 12.011},
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{"N", "nitrogen", 14.007},
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{"O", "oxygen", 15.999},
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{"F", "fluorine", 18.998403163},
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{"Ne", "neon", 20.1797},
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{"Na", "sodium", 22.98976928},
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{"Mg", "magnesium", 24.305},
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{"Al", "aluminum", 26.9815384},
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{"Si", "silicon", 28.085},
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{"P", "phosphorus", 30.973761998},
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{"S", "sulfur", 32.06},
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{"Cl", "chlorine", 35.45},
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{"Ar", "argon", 39.95},
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{"K", "potassium", 39.0983},
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{"Ca", "calcium", 40.078},
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{"Sc", "scandium", 44.955908},
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{"Ti", "titanium", 47.867},
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{"V", "vanadium", 50.9415},
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{"Cr", "chromium", 51.9961},
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{"Mn", "manganese", 54.938043},
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{"Fe", "iron", 55.845},
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{"Co", "cobalt", 58.933194},
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{"Ni", "nickel", 58.6934},
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{"Cu", "copper", 63.546},
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{"Zn", "zinc", 65.38},
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{"Ga", "gallium", 69.723},
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{"Ge", "germanium", 72.630},
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{"As", "arsenic", 74.921595},
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{"Se", "selenium", 78.971},
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{"Br", "bromine", 79.904},
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{"Kr", "krypton", 83.798},
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{"Rb", "rubidium", 85.4678},
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{"Sr", "strontium", 87.62},
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{"Y", "yttrium", 88.90584},
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{"Zr", "zirconium", 91.224},
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{"Nb", "nobelium", 92.90637},
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{"Mo", "molybdenum", 95.95},
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{"Tc", "technetium", -1.0},
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{"Ru", "ruthenium", 101.07},
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{"Rh", "rhodium", 102.90549},
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{"Pd", "palladium", 106.42},
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{"Ag", "silver", 107.8682},
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{"Cd", "cadmium", 112.414},
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{"In", "indium", 114.818},
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{"Sn", "tin", 118.710},
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{"Sb", "antimony", 121.760},
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{"Te", "tellurium", 127.60 },
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{"I", "iodine", 126.90447},
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{"Xe", "xenon", 131.293},
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{"Cs", "cesium", 132.90545196},
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{"Ba", "barium", 137.327},
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{"La", "lanthanum", 138.90547},
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{"Ce", "cerium", 140.116},
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{"Pr", "praseodymium", 140.90766},
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{"Nd", "neodymium", 144.242},
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{"Pm", "promethium", -1.0},
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{"Sm", "samarium", 150.36},
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{"Eu", "europium", 151.964},
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{"Gd", "gadolinium", 157.25},
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{"Tb", "terbium", 158.925354},
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{"Dy", "dysprosium", 162.500},
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{"Ho", "holmium", 164.930328},
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{"Er", "erbium", 167.259},
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{"Tm", "thulium", 168.934218},
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{"Yb", "ytterbium", 173.045},
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{"Lu", "lutetium", 174.9668},
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{"Hf", "hafnium", 178.49},
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{"Ta", "tantalum", 180.94788},
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{"W", "tungsten", 183.84},
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{"Re", "rhenium", 186.207},
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{"Os", "osmium", 190.23 },
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{"Ir", "iridium", 192.217},
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{"Pt", "platinum", 195.084},
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{"Au", "gold", 196.966570},
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{"Hg", "mercury", 200.592},
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{"Tl", "thallium", 204.38},
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{"Pb", "lead", 207.2 },
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{"Bi", "bismuth", 208.98040},
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{"Po", "polonium", -1.0},
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{"At", "astatine", -1.0},
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{"Rn", "radon", -1.0},
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{"Fr", "francium", -1.0},
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{"Ra", "radium", -1.0},
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{"Ac", "actinium", -1.0},
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{"Th", "thorium", 232.0377},
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{"Pa", "protactinium", 231.03588},
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{"U", "uranium", 238.02891},
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{"Np", "neptunium", -1.0},
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{"Pu", "plutonium", -1.0},
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{"Am", "americium", -1.0},
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{"Cm", "curium", -1.0},
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{"Bk", "berkelium", -1.0},
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{"Cf", "californium", -1.0},
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{"Es", "einstiunium", -1.0},
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{"Fm", "fermium", -1.0},
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{"Md", "mendelevium", -1.0},
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{"No", "nobelium", -1.0},
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{"Lr", "lawrencium", -1.0},
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{"Rf", "rutherfordium", -1.0},
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{"Db", "dubnium", -1.0},
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{"Sg", "seaborgium", -1.0},
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{"Bh", "bohrium", -1.0},
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{"Hs", "hassium", -1.0},
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{"Mt", "meitnerium", -1.0},
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{"Ds", "darmstadtium", -1.0},
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{"Rg", "roentgenium", -1.0},
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{"Cn", "copernicium", -1.0},
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{"Nh", "nihonium", -1.0},
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{"Gl", "flerovium", -1.0},
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{"Mc", "moscovium", -1.0},
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{"Lv", "livermorium", -1.0},
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{"Ts", "tennessine", -1.0},
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{"Og", "oganesson", -1.0},
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};
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/*!
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* @var static struct isotopeWeightData isotopeWeightTable[]
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* \brief isotopeWeightTable is a vector containing the atomic weights database.
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*
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* isotopeWeightTable[] is a static function with scope limited to this file.
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* It can only be referenced via the functions in this file.
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*
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* The size of the table is given by the initial instantiation.
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*/
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static struct isotopeWeightData isotopeWeightTable[] = {
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// National Center for Biotechnology Information. PubChem Database.
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// Deuterium, CID=24523, https://pubchem.ncbi.nlm.nih.gov/compound/Deuterium
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// (accessed on Aug. 7, 2019)
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{"D", "deuterium", 2.014102, 1},
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// National Center for Biotechnology Information. PubChem Database.
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// Tritium, CID=24824, https://pubchem.ncbi.nlm.nih.gov/compound/Tritium
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// (accessed on Aug. 7, 2019)
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{"Tr", "tritium", 3.0160495, 1},
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{"E", "electron", ElectronMass * Avogadro, 0},
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};
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double getElementWeight(const std::string& ename)
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{
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int numElements = numElementsDefined();
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int numIsotopes = numIsotopesDefined();
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double elementWeight = 0.0;
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string symbol = trimCopy(ename);
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string name = toLowerCopy(symbol);
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for (int i = 0; i < numElements; i++) {
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if (symbol == atomicWeightTable[i].symbol) {
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elementWeight = atomicWeightTable[i].atomicWeight;
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break;
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} else if (name == atomicWeightTable[i].fullName) {
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elementWeight = atomicWeightTable[i].atomicWeight;
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break;
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}
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}
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if (elementWeight > 0.0) {
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return elementWeight;
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} else if (elementWeight < 0.0) {
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throw CanteraError("getElementWeight",
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"element '{}' has no stable isotopes", ename);
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}
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for (int i = 0; i < numIsotopes; i++) {
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if (symbol == isotopeWeightTable[i].symbol) {
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return isotopeWeightTable[i].atomicWeight;
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} else if (name == isotopeWeightTable[i].fullName) {
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return isotopeWeightTable[i].atomicWeight;
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}
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}
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throw CanteraError("getElementWeight", "element not found: " + ename);
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}
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double getElementWeight(int atomicNumber)
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{
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int num = numElementsDefined();
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if (atomicNumber > num || atomicNumber < 1) {
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throw IndexError("getElementWeight", "atomicWeightTable", atomicNumber, num);
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}
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double elementWeight = atomicWeightTable[atomicNumber - 1].atomicWeight;
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if (elementWeight < 0.0) {
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throw CanteraError("getElementWeight",
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"element '{}' has no stable isotopes", getElementName(atomicNumber));
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}
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return elementWeight;
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}
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string getElementSymbol(const std::string& ename)
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{
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int numElements = numElementsDefined();
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int numIsotopes = numIsotopesDefined();
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string name = toLowerCopy(trimCopy(ename));
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for (int i = 0; i < numElements; i++) {
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if (name == atomicWeightTable[i].fullName) {
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return atomicWeightTable[i].symbol;
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}
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}
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for (int i = 0; i < numIsotopes; i++) {
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if (name == isotopeWeightTable[i].fullName) {
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return isotopeWeightTable[i].symbol;
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}
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}
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throw CanteraError("getElementSymbol", "element not found: " + ename);
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}
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string getElementSymbol(int atomicNumber)
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{
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int num = numElementsDefined();
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if (atomicNumber > num || atomicNumber < 1) {
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throw IndexError("getElementSymbol", "atomicWeightTable", atomicNumber,
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num);
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}
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return atomicWeightTable[atomicNumber - 1].symbol;
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}
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string getElementName(const std::string& ename)
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{
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int numElements = numElementsDefined();
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int numIsotopes = numIsotopesDefined();
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string symbol = trimCopy(ename);
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for (int i = 0; i < numElements; i++) {
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if (symbol == atomicWeightTable[i].symbol) {
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return atomicWeightTable[i].fullName;
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}
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}
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for (int i = 0; i < numIsotopes; i++) {
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if (symbol == isotopeWeightTable[i].symbol) {
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return isotopeWeightTable[i].fullName;
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}
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}
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throw CanteraError("getElementName", "element not found: " + ename);
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}
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string getElementName(int atomicNumber)
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{
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int num = numElementsDefined();
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if (atomicNumber > num || atomicNumber < 1) {
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throw IndexError("getElementName", "atomicWeightTable", atomicNumber,
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num);
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}
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return atomicWeightTable[atomicNumber - 1].fullName;
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}
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int getAtomicNumber(const std::string& ename)
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{
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int numElements = numElementsDefined();
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int numIsotopes = numIsotopesDefined();
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string symbol = trimCopy(ename);
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string name = toLowerCopy(symbol);
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for (int i = 0; i < numElements; i++) {
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if (symbol == atomicWeightTable[i].symbol) {
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return i+1;
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} else if (name == atomicWeightTable[i].fullName) {
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return i+1;
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}
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}
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for (int i = 0; i < numIsotopes; i++) {
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if (symbol == isotopeWeightTable[i].symbol) {
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return isotopeWeightTable[i].atomicNumber;
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} else if (name == isotopeWeightTable[i].fullName) {
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return isotopeWeightTable[i].atomicNumber;
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}
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}
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throw CanteraError("getAtomicNumber", "element not found: " + ename);
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}
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int numElementsDefined()
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{
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return sizeof(atomicWeightTable) / sizeof(struct atomicWeightData);
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}
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int numIsotopesDefined()
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{
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return sizeof(isotopeWeightTable) / sizeof(struct isotopeWeightData);
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}
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}
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