Replace LookupWtElements with getElementWeight function
Deprecate LookupWtElements. Also split the atomic weights database into one for named elements and for named isotopes.
This commit is contained in:
Bryan W. Weber
parent
af48524593
commit
f3bc7a5d5b
3 changed files with 192 additions and 124 deletions
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@ -1,6 +1,6 @@
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/**
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* @file Elements.h
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* Contains the LookupWtElements function and the definitions of element
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* Contains the getElementWeight function and the definitions of element
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* constraint types.
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*/
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// Copyright 2001 California Institute of Technology
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@ -85,17 +85,30 @@ namespace Cantera
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#define ENTROPY298_UNKNOWN -123456789.
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//! Function to look up an atomic weight
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//! This function looks up the argument string in the database above and
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//! returns the associated molecular weight.
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//! The data are from the periodic table.
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//!
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//! Note: The idea behind this function is to provide a unified source for the
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//! element atomic weights. This helps to ensure that mass is conserved.
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//! @param ename String, Only the first 3 characters are significant
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//! @return The atomic weight of the element
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//! @exception CanteraError If a match is not found, throws a CanteraError
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/*!
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* @deprecated Replaced with getElementWeight(). To be removed after Cantera 2.3
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*/
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double LookupWtElements(const std::string& ename);
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//! Get the atomic weight of an element.
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/*!
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* Get the atomic weight of an element defined in Cantera by its symbol
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* or by its name. This includes the named isotopes defined in Cantera.
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*
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* @param ename String, name or symbol of the element
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* @return The atomic weight of the element
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* @exception CanteraError If a match is not found, throws a CanteraError
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*/
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double getElementWeight(const std::string& ename);
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//! Get the number of named elements defined in Cantera.
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//! This array excludes named isotopes
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int numElementsDefined();
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//! Get the number of named isotopes defined in Cantera.
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//! This array excludes the named elements
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int numIsotopesDefined();
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} // namespace
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#endif
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@ -14,138 +14,193 @@ using namespace std;
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namespace Cantera
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{
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/*! Database for atomic molecular weights
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/*! Database for atomic weights
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* Values are taken from the 1989 Standard Atomic Weights, CRC
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*
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* awTable[] is a static function with scope limited to this file.
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* It can only be referenced via the LookupWtElements() function.
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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 awData {
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char name[4]; //!< Null Terminated name, First letter capitalized
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double atomicWeight; //!< atomic weight in kg / kg-mol
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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
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};
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/*! Database for named isotopic weights
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* Values are taken from the 1989 Standard Atomic Weights, CRC
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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 awData aWTable[]
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* \brief aWTable is a vector containing the atomic weights database.
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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 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 awData aWTable[] = {
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{"H", 1.00794},
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{"D", 2.0 },
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{"Tr", 3.0 },
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{"He", 4.002602},
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{"Li", 6.941 },
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{"Be", 9.012182},
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{"B", 10.811 },
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{"C", 12.011 },
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{"N", 14.00674},
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{"O", 15.9994 },
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{"F", 18.9984032},
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{"Ne", 20.1797 },
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{"Na", 22.98977},
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{"Mg", 24.3050 },
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{"Al", 26.98154},
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{"Si", 28.0855 },
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{"P", 30.97376},
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{"S", 32.066 },
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{"Cl", 35.4527 },
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{"Ar", 39.948 },
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{"K", 39.0983 },
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{"Ca", 40.078 },
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{"Sc", 44.95591},
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{"Ti", 47.88 },
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{"V", 50.9415 },
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{"Cr", 51.9961 },
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{"Mn", 54.9381 },
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{"Fe", 55.847 },
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{"Co", 58.9332 },
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{"Ni", 58.69 },
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{"Cu", 63.546 },
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{"Zn", 65.39 },
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{"Ga", 69.723 },
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{"Ge", 72.61 },
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{"As", 74.92159},
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{"Se", 78.96 },
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{"Br", 79.904 },
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{"Kr", 83.80 },
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{"Rb", 85.4678 },
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{"Sr", 87.62 },
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{"Y", 88.90585},
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{"Zr", 91.224 },
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{"Nb", 92.90638},
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{"Mo", 95.94 },
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{"Tc", 97.9072 },
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{"Ru", 101.07 },
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{"Rh", 102.9055 },
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{"Pd", 106.42 },
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{"Ag", 107.8682 },
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{"Cd", 112.411 },
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{"In", 114.82 },
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{"Sn", 118.710 },
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{"Sb", 121.75 },
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{"Te", 127.6 },
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{"I", 126.90447},
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{"Xe", 131.29 },
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{"Cs", 132.90543},
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{"Ba", 137.327 },
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{"La", 138.9055 },
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{"Ce", 140.115 },
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{"Pr", 140.90765},
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{"Nd", 144.24 },
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{"Pm", 144.9127 },
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{"Sm", 150.36 },
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{"Eu", 151.965 },
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{"Gd", 157.25 },
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{"Tb", 158.92534},
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{"Dy", 162.50 },
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{"Ho", 164.93032},
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{"Er", 167.26 },
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{"Tm", 168.93421},
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{"Yb", 173.04 },
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{"Lu", 174.967 },
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{"Hf", 178.49 },
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{"Ta", 180.9479 },
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{"W", 183.85 },
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{"Re", 186.207 },
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{"Os", 190.2 },
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{"Ir", 192.22 },
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{"Pt", 195.08 },
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{"Au", 196.96654},
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{"Hg", 200.59 },
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{"Ti", 204.3833 },
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{"Pb", 207.2 },
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{"Bi", 208.98037},
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{"Po", 208.9824 },
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{"At", 209.9871 },
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{"Rn", 222.0176 },
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{"Fr", 223.0197 },
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{"Ra", 226.0254 },
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{"Ac", 227.0279 },
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{"Th", 232.0381 },
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{"Pa", 231.03588},
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{"U", 238.0508 },
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{"Np", 237.0482 },
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{"Pu", 244.0482 }
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static struct atomicWeightData atomicWeightTable[] = {
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{"H", "hydrogen", 1.00794},
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{"He", "helium", 4.002602},
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{"Li", "lithium", 6.941 },
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{"Be", "beryllium", 9.012182},
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{"B", "boron", 10.811 },
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{"C", "carbon", 12.011 },
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{"N", "nitrogen", 14.00674},
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{"O", "oxygen", 15.9994 },
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{"F", "fluorine", 18.9984032},
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{"Ne", "neon", 20.1797 },
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{"Na", "sodium", 22.98977},
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{"Mg", "magnesium", 24.3050 },
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{"Al", "aluminum", 26.98154},
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{"Si", "silicon", 28.0855 },
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{"P", "phosphorus", 30.97376},
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{"S", "sulfur", 32.066 },
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{"Cl", "chlorine", 35.4527 },
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{"Ar", "argon", 39.948 },
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{"K", "potassium", 39.0983 },
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{"Ca", "calcium", 40.078 },
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{"Sc", "scandium", 44.95591},
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{"Ti", "titanium", 47.88 },
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{"V", "vanadium", 50.9415 },
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{"Cr", "chromium", 51.9961 },
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{"Mn", "manganese", 54.9381 },
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{"Fe", "iron", 55.847 },
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{"Co", "cobalt", 58.9332 },
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{"Ni", "nickel", 58.69 },
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{"Cu", "copper", 63.546 },
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{"Zn", "zinc", 65.39 },
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{"Ga", "gallium", 69.723 },
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{"Ge", "germanium", 72.61 },
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{"As", "arsenic", 74.92159},
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{"Se", "selenium", 78.96 },
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{"Br", "bromine", 79.904 },
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{"Kr", "krypton", 83.80 },
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{"Rb", "rubidium", 85.4678 },
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{"Sr", "strontium", 87.62 },
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{"Y", "yttrium", 88.90585},
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{"Zr", "zirconium", 91.224 },
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{"Nb", "nobelium", 92.90638},
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{"Mo", "molybdenum", 95.94 },
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{"Tc", "technetium", 97.9072 },
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{"Ru", "ruthenium", 101.07 },
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{"Rh", "rhodium", 102.9055 },
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{"Pd", "palladium", 106.42 },
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{"Ag", "silver", 107.8682 },
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{"Cd", "cadmium", 112.411 },
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{"In", "indium", 114.82 },
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{"Sn", "tin", 118.710 },
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{"Sb", "antimony", 121.75 },
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{"Te", "tellurium", 127.6 },
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{"I", "iodine", 126.90447},
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{"Xe", "xenon", 131.29 },
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{"Cs", "cesium", 132.90543},
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{"Ba", "barium", 137.327 },
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{"La", "lanthanum", 138.9055 },
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{"Ce", "cerium", 140.115 },
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{"Pr", "praseodymium", 140.90765},
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{"Nd", "neodymium", 144.24 },
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{"Pm", "promethium", 144.9127 },
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{"Sm", "samarium", 150.36 },
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{"Eu", "europium", 151.965 },
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{"Gd", "gadolinium", 157.25 },
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{"Tb", "terbium", 158.92534},
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{"Dy", "dysprosium", 162.50 },
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{"Ho", "holmium", 164.93032},
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{"Er", "erbium", 167.26 },
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{"Tm", "thulium", 168.93421},
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{"Yb", "ytterbium", 173.04 },
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{"Lu", "lutetium", 174.967 },
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{"Hf", "hafnium", 178.49 },
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{"Ta", "tantalum", 180.9479 },
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{"W", "tungsten", 183.85 },
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{"Re", "rhenium", 186.207 },
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{"Os", "osmium", 190.2 },
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{"Ir", "iridium", 192.22 },
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{"Pt", "platinum", 195.08 },
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{"Au", "gold", 196.96654},
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{"Hg", "mercury", 200.59 },
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{"Tl", "thallium", 204.3833 },
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{"Pb", "lead", 207.2 },
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{"Bi", "bismuth", 208.98037},
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{"Po", "polonium", 208.9824 },
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{"At", "astatine", 209.9871 },
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{"Rn", "radon", 222.0176 },
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{"Fr", "francium", 223.0197 },
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{"Ra", "radium", 226.0254 },
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{"Ac", "actinium", 227.0279 },
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{"Th", "thorium", 232.0381 },
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{"Pa", "protactinium", 231.03588},
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{"U", "uranium", 238.0508 },
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{"Np", "neptunium", 237.0482 },
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{"Pu", "plutonium", 244.0482 },
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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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{"D", "deuterium", 2.0, 1},
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{"Tr", "tritium", 3.0, 1},
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};
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doublereal LookupWtElements(const std::string& ename)
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double LookupWtElements(const std::string& ename)
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{
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int num = sizeof(aWTable) / sizeof(struct awData);
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string s3 = ename.substr(0,3);
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for (int i = 0; i < num; i++) {
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if (s3 == aWTable[i].name) {
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return aWTable[i].atomicWeight;
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warn_deprecated("LookupWtElements",
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"Use getElementWeight instead. To be removed after Cantera 2.3");
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return getElementWeight(ename);
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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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string sym = ename.substr(0,2);
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for (int i = 0; i < numElements; i++) {
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if (sym == atomicWeightTable[i].symbol) {
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return atomicWeightTable[i].atomicWeight;
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}
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else if (ename == atomicWeightTable[i].fullName) {
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return atomicWeightTable[i].atomicWeight;
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}
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}
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throw CanteraError("LookupWtElements", "element not found");
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for (int i = 0; i < numIsotopes; i++) {
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if (sym == isotopeWeightTable[i].symbol) {
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return isotopeWeightTable[i].atomicWeight;
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}
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else if (ename == 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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return -1.0;
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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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@ -688,7 +688,7 @@ size_t Phase::addElement(const std::string& symbol, doublereal weight,
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{
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// Look up the atomic weight if not given
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if (weight == -12345.0) {
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weight = LookupWtElements(symbol);
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weight = getElementWeight(symbol);
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if (weight < 0.0) {
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throw CanteraError("Phase::addElement",
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"No atomic weight found for element: " + symbol);
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