size_t Phase::addElement(const std::string& symbol, doublereal weight,
int atomic_number, doublereal entropy298,
int elem_type)
{
// Look up the atomic weight if not given
if (weight == -12345.0) {
weight = getElementWeight(symbol);
if (weight < 0.0) {
throw CanteraError("Phase::addElement",
"No atomic weight found for element: " + symbol);
}
}
// Check for duplicates
auto iter = find(m_elementNames.begin(), m_elementNames.end(), symbol);
if (iter != m_elementNames.end()) {
size_t m = iter - m_elementNames.begin();
if (m_atomicWeights[m] != weight) {
throw CanteraError("Phase::addElement",
"Duplicate elements ({}) have different weights", symbol);
} else {
// Ignore attempt to add duplicate element with the same weight
return m;
}
}
// Add the new element
m_atomicWeights.push_back(weight);
m_elementNames.push_back(symbol);
m_atomicNumbers.push_back(atomic_number);
m_entropy298.push_back(entropy298);
if (symbol == "E") {
m_elem_type.push_back(CT_ELEM_TYPE_ELECTRONCHARGE);
} else {
m_elem_type.push_back(elem_type);
}
m_mm++;
// Update species compositions
if (m_kk) {
vector_fp old(m_speciesComp);
m_speciesComp.resize(m_kk*m_mm, 0.0);
for (size_t k = 0; k < m_kk; k++) {
size_t m_old = m_mm - 1;
for (size_t m = 0; m < m_old; m++) {
m_speciesComp[k * m_mm + m] = old[k * (m_old) + m];
}
m_speciesComp[k * (m_mm) + (m_mm-1)] = 0.0;
}
}
return m_mm-1;
}
PDSS_Water::PDSS_Water() :
m_waterProps(&m_sub),
m_dens(1000.0),
m_iState(WATER_LIQUID),
EW_Offset(0.0),
SW_Offset(0.0),
m_allowGasPhase(false)
{
m_minTemp = 200.;
m_maxTemp = 10000.;
m_mw = 2*getElementWeight("H") + getElementWeight("O");
// Set the baseline
doublereal T = 298.15;
m_p0 = OneAtm;
doublereal presLow = 1.0E-2;
doublereal oneBar = 1.0E5;
doublereal dens = 1.0E-9;
m_dens = m_sub.density(T, presLow, WATER_GAS, dens);
m_pres = presLow;
SW_Offset = 0.0;
doublereal s = entropy_mole();
s -= GasConstant * log(oneBar/presLow);
if (s != 188.835E3) {
SW_Offset = 188.835E3 - s;
}
s = entropy_mole();
s -= GasConstant * log(oneBar/presLow);
doublereal h = enthalpy_mole();
if (h != -241.826E6) {
EW_Offset = -241.826E6 - h;
}
h = enthalpy_mole();
// Set the initial state of the system to 298.15 K and 1 bar.
setTemperature(298.15);
m_dens = m_sub.density(298.15, OneAtm, WATER_LIQUID);
m_pres = OneAtm;
}
size_t Phase::addElement(const std::string& symbol, doublereal weight,
int atomic_number, doublereal entropy298,
int elem_type)
{
// Look up the atomic weight if not given
if (weight == 0.0) {
try {
weight = getElementWeight(symbol);
} catch (CanteraError&) {
// assume this is just a custom element with zero atomic weight
}
} else if (weight == -12345.0) {
weight = getElementWeight(symbol);
}
// Try to look up the standard entropy if not given. Fail silently.
if (entropy298 == ENTROPY298_UNKNOWN) {
try {
XML_Node* db = get_XML_File("elements.xml");
XML_Node* elnode = db->findByAttr("name", symbol);
if (elnode && elnode->hasChild("entropy298")) {
entropy298 = fpValueCheck(elnode->child("entropy298")["value"]);
}
} catch (CanteraError&) {
}
}
// Check for duplicates
auto iter = find(m_elementNames.begin(), m_elementNames.end(), symbol);
if (iter != m_elementNames.end()) {
size_t m = iter - m_elementNames.begin();
if (m_atomicWeights[m] != weight) {
throw CanteraError("Phase::addElement",
"Duplicate elements ({}) have different weights", symbol);
} else {
// Ignore attempt to add duplicate element with the same weight
return m;
}
}
// Add the new element
m_atomicWeights.push_back(weight);
m_elementNames.push_back(symbol);
m_atomicNumbers.push_back(atomic_number);
m_entropy298.push_back(entropy298);
if (symbol == "E") {
m_elem_type.push_back(CT_ELEM_TYPE_ELECTRONCHARGE);
} else {
m_elem_type.push_back(elem_type);
}
m_mm++;
// Update species compositions
if (m_kk) {
vector_fp old(m_speciesComp);
m_speciesComp.resize(m_kk*m_mm, 0.0);
for (size_t k = 0; k < m_kk; k++) {
size_t m_old = m_mm - 1;
for (size_t m = 0; m < m_old; m++) {
m_speciesComp[k * m_mm + m] = old[k * (m_old) + m];
}
m_speciesComp[k * (m_mm) + (m_mm-1)] = 0.0;
}
}
return m_mm-1;
}