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Add functions to get more information about elements.

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Add functions to get the atomic number, name, symbol, and weight
of elements looked up by the atomic number, name, or symbol.
This commit is contained in:
Bryan W. Weber 2015-12-22 16:45:18 -05:00
parent f3bc7a5d5b
commit c324386fb2
2 changed files with 161 additions and 0 deletions
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72
include/cantera/thermo/Elements.h
View file

@ -101,6 +101,78 @@ double LookupWtElements(const std::string& ename);
*/
double getElementWeight(const std::string& ename);
//! Get the atomic weight of an element.
/*!
* Get the atomic weight of an element defined in Cantera by its atomic
* number. The named isotopes cannot be accessed from this function,
* since the atomic number of the isotopes is the same as the regular
* element from which they are derived.
*
* @param atomicNumber Integer, atomic number of the element
* @return The atomic weight of the element
* @exception CanteraError If a match is not found, throws a CanteraError
*/
double getElementWeight(int atomicNumber);
//! Get the symbol for an element
/*!
* Get the symbol for an element defined in Cantera by its name. This
* includes the named isotopes defined in Cantera.
*
* @param ename String, name of the element
* @return The symbol of the element in a string
* @exception CanteraError If a match is not found, throws a CanteraError
*/
std::string getElementSymbol(const std::string& ename);
//! Get the symbol for an element
/*!
* Get the symbol for an element defined in Cantera by its atomic
* number. The named isotopes cannot be accessed from this function,
* since the atomic number of the isotopes is the same as the regular
* element from which they are derived.
*
* @param atomicNumber Integer, atomic number of the element
* @return The symbol of the element in a string
* @exception CanteraError If a match is not found, throws a CanteraError
*/
std::string getElementSymbol(int atomicNumber);
//! Get the name of an element
/*!
* Get the name of an element defined in Cantera by its symbol. This
* includes the named isotopes defined in Cantera.
*
* @param ename String, symbol for the element
* @return The name of the element, in a string
* @exception CanteraError If a match is not found, throws a CanteraError
*/
std::string getElementName(const std::string& ename);
//! Get the name of an element
/*!
* Get the name of an element defined in Cantera by its atomic
* number. The named isotopes cannot be accessed from this function,
* since the atomic number of the isotopes is the same as the regular
* element from which they are derived.
*
* @param atomicNumber Integer, atomic number of the element
* @return The name of the element, in a string
* @exception CanteraError If a match is not found, throws a CanteraError
*/
std::string getElementName(int atomicNumber);
//! Get the atomic number for an element
/*!
* Get the atomic number of an element defined in Cantera by its symbol
* or name. This includes the named isotopes included in Cantera.
*
* @param ename String, name or symbol of the element
* @return The integer atomic number of the element
* @exception CanteraError If a match is not found, throws a CanteraError
*/
int getAtomicNumber(const std::string& ename);
//! Get the number of named elements defined in Cantera.
//! This array excludes named isotopes
int numElementsDefined();

89
src/thermo/Elements.cpp
View file

@ -193,6 +193,95 @@ double getElementWeight(const std::string& ename)
return -1.0;
}
double getElementWeight(int atomicNumber)
{
int num = numElementsDefined();
if (atomicNumber > num || atomicNumber < 1) {
throw IndexError("getElementWeight", "atomicWeightTable", atomicNumber, num);
}
return atomicWeightTable[atomicNumber - 1].atomicWeight;
}
string getElementSymbol(const std::string& ename)
{
int numElements = numElementsDefined();
int numIsotopes = numIsotopesDefined();
for (int i = 0; i < numElements; i++) {
if (ename == atomicWeightTable[i].fullName) {
return atomicWeightTable[i].symbol;
}
}
for (int i = 0; i < numIsotopes; i++) {
if (ename == isotopeWeightTable[i].fullName) {
return isotopeWeightTable[i].symbol;
}
}
throw CanteraError("getElementSymbol", "element not found: " + ename);
}
string getElementSymbol(int atomicNumber)
{
int num = numElementsDefined();
if (atomicNumber > num || atomicNumber < 1) {
throw IndexError("getElementSymbol", "atomicWeightTable", atomicNumber,
num);
}
return atomicWeightTable[atomicNumber - 1].symbol;
}
string getElementName(const std::string& ename)
{
int numElements = numElementsDefined();
int numIsotopes = numIsotopesDefined();
string sym = ename.substr(0,2);
for (int i = 0; i < numElements; i++) {
if (sym == atomicWeightTable[i].symbol) {
return atomicWeightTable[i].fullName;
}
}
for (int i = 0; i < numIsotopes; i++) {
if (sym == isotopeWeightTable[i].symbol) {
return isotopeWeightTable[i].fullName;
}
}
throw CanteraError("getElementName", "element not found: " + ename);
}
string getElementName(int atomicNumber)
{
int num = numElementsDefined();
if (atomicNumber > num || atomicNumber < 1) {
throw IndexError("getElementName", "atomicWeightTable", atomicNumber,
num);
}
return atomicWeightTable[atomicNumber - 1].fullName;
}
int getAtomicNumber(const std::string& ename)
{
int numElements = numElementsDefined();
int numIsotopes = numIsotopesDefined();
string sym = ename.substr(0,2);
for (int i = 0; i < numElements; i++) {
if (sym == atomicWeightTable[i].symbol) {
return i+1;
}
else if (ename == atomicWeightTable[i].fullName) {
return i+1;
}
}
for (int i = 0; i < numIsotopes; i++) {
if (sym == isotopeWeightTable[i].symbol) {
return isotopeWeightTable[i].atomicNumber;
}
else if (ename == isotopeWeightTable[i].fullName) {
return isotopeWeightTable[i].atomicNumber;
}
}
throw CanteraError("getAtomicNumber", "element not found: " + ename);
return -1.0;
}
int numElementsDefined()
{
return sizeof(atomicWeightTable) / sizeof(struct atomicWeightData);