research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

Use full string (minus white space) when matching element names/symbols

Browse source 
Also make check for element names case-insensitive.
This commit is contained in:
Ray Speth 2016-01-20 18:39:29 -05:00 • committed by Bryan W. Weber
parent 9577409516
commit 9276f56008
1 changed files with 20 additions and 23 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

43
src/thermo/Elements.cpp
View file

@ -164,7 +164,7 @@ static struct isotopeWeightData isotopeWeightTable[] = {
double LookupWtElements(const std::string& ename)
{
warn_deprecated("LookupWtElements",
"Use getElementWeight instead. To be removed after Cantera 2.3");
"Use getElementWeight instead. To be removed after Cantera 2.3");
return getElementWeight(ename);
}
@ -172,25 +172,23 @@ double getElementWeight(const std::string& ename)
{
int numElements = numElementsDefined();
int numIsotopes = numIsotopesDefined();
string sym = ename.substr(0,2);
string symbol = stripws(ename);
string name = lowercase(stripws(ename));
for (int i = 0; i < numElements; i++) {
if (sym == atomicWeightTable[i].symbol) {
if (symbol == atomicWeightTable[i].symbol) {
return atomicWeightTable[i].atomicWeight;
}
else if (ename == atomicWeightTable[i].fullName) {
} else if (name == atomicWeightTable[i].fullName) {
return atomicWeightTable[i].atomicWeight;
}
}
for (int i = 0; i < numIsotopes; i++) {
if (sym == isotopeWeightTable[i].symbol) {
if (symbol == isotopeWeightTable[i].symbol) {
return isotopeWeightTable[i].atomicWeight;
}
else if (ename == isotopeWeightTable[i].fullName) {
} else if (name == isotopeWeightTable[i].fullName) {
return isotopeWeightTable[i].atomicWeight;
}
}
throw CanteraError("getElementWeight", "element not found: " + ename);
return -1.0;
}
double getElementWeight(int atomicNumber)
@ -206,13 +204,14 @@ string getElementSymbol(const std::string& ename)
{
int numElements = numElementsDefined();
int numIsotopes = numIsotopesDefined();
string name = lowercase(stripws(ename));
for (int i = 0; i < numElements; i++) {
if (ename == atomicWeightTable[i].fullName) {
if (name == atomicWeightTable[i].fullName) {
return atomicWeightTable[i].symbol;
}
}
for (int i = 0; i < numIsotopes; i++) {
if (ename == isotopeWeightTable[i].fullName) {
if (name == isotopeWeightTable[i].fullName) {
return isotopeWeightTable[i].symbol;
}
}
@ -233,14 +232,14 @@ string getElementName(const std::string& ename)
{
int numElements = numElementsDefined();
int numIsotopes = numIsotopesDefined();
string sym = ename.substr(0,2);
string symbol = stripws(ename);
for (int i = 0; i < numElements; i++) {
if (sym == atomicWeightTable[i].symbol) {
if (symbol == atomicWeightTable[i].symbol) {
return atomicWeightTable[i].fullName;
}
}
for (int i = 0; i < numIsotopes; i++) {
if (sym == isotopeWeightTable[i].symbol) {
if (symbol == isotopeWeightTable[i].symbol) {
return isotopeWeightTable[i].fullName;
}
}
@ -252,7 +251,7 @@ string getElementName(int atomicNumber)
int num = numElementsDefined();
if (atomicNumber > num || atomicNumber < 1) {
throw IndexError("getElementName", "atomicWeightTable", atomicNumber,
num);
num);
}
return atomicWeightTable[atomicNumber - 1].fullName;
}
@ -261,25 +260,23 @@ int getAtomicNumber(const std::string& ename)
{
int numElements = numElementsDefined();
int numIsotopes = numIsotopesDefined();
string sym = ename.substr(0,2);
string symbol = stripws(ename);
string name = lowercase(stripws(ename));
for (int i = 0; i < numElements; i++) {
if (sym == atomicWeightTable[i].symbol) {
if (symbol == atomicWeightTable[i].symbol) {
return i+1;
}
else if (ename == atomicWeightTable[i].fullName) {
} else if (name == atomicWeightTable[i].fullName) {
return i+1;
}
}
for (int i = 0; i < numIsotopes; i++) {
if (sym == isotopeWeightTable[i].symbol) {
if (symbol == isotopeWeightTable[i].symbol) {
return isotopeWeightTable[i].atomicNumber;
}
else if (ename == isotopeWeightTable[i].fullName) {
} else if (name == isotopeWeightTable[i].fullName) {
return isotopeWeightTable[i].atomicNumber;
}
}
throw CanteraError("getAtomicNumber", "element not found: " + ename);
return -1.0;
}
int numElementsDefined()