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Turn off caching in UNIFAQ and move non-temperature dependent code into set_mole_fractions (thanks @JonWel); closes #1215

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This commit is contained in:
Ian Bell
2016-08-29 20:33:37 -06:00
parent 79fb9a6933
commit 371eecae60
1 changed files with 49 additions and 46 deletions
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95
src/Backends/Cubics/UNIFAQ.cpp
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@@ -18,10 +18,10 @@ void UNIFAQ::UNIFAQMixture::set_interaction_parameters() {
/// Set the mole fractions of the components in the mixtures (not the groups)
void UNIFAQ::UNIFAQMixture::set_mole_fractions(const std::vector<double> &z) {
// If the vector fractions are the same as last ones, don't do anything and return
if (!mole_fractions.empty() && maxvectordiff(z, mole_fractions) < 1e-15){
return;
}
// // If the vector fractions are the same as last ones, don't do anything and return
// if (!mole_fractions.empty() && maxvectordiff(z, mole_fractions) < 1e-15){
// return;
// }
pure_data.clear();
this->mole_fractions = z;
std::size_t N = z.size();
@@ -83,6 +83,40 @@ void UNIFAQ::UNIFAQMixture::set_mole_fractions(const std::vector<double> &z) {
for (std::size_t i = 0; i < z.size(); ++i) {
//printf("%g %g %g %g %g %g\n", l[i], phi[i], q[i], r[i], theta[i], ln_Gamma_C[i]);
}
std::map<std::size_t, double> &Xg = m_Xg, &thetag = m_thetag;
Xg.clear(); thetag.clear();
// Iterate over the fluids
double X_summer = 0;
for (std::size_t i = 0; i < this->mole_fractions.size(); ++i) {
X_summer += this->mole_fractions[i] * pure_data[i].group_count;
}
/// Calculations for each group in the total mixture
for (std::vector<UNIFAQLibrary::Group>::iterator it = unique_groups.begin(); it != unique_groups.end(); ++it){
double X = 0;
// Iterate over the fluids
for (std::size_t i = 0; i < this->mole_fractions.size(); ++i) {
X += this->mole_fractions[i]*group_count(i, it->sgi);
}
Xg.insert(std::pair<std::size_t, double>(it->sgi, X));
}
/// Now come back through and divide by the sum(z_i*count) for this fluid
for (std::map<std::size_t, double>::iterator it = Xg.begin(); it != Xg.end(); ++it) {
it->second /= X_summer;
//printf("X_{%d}: %g\n", it->first, it->second);
}
double theta_summer = 0;
for (std::vector<UNIFAQLibrary::Group>::iterator it = unique_groups.begin(); it != unique_groups.end(); ++it) {
double cont = Xg.find(it->sgi)->second * it->Q_k;
theta_summer += cont;
thetag.insert(std::pair<std::size_t, double>(it->sgi, cont));
}
/// Now come back through and divide by the sum(X*Q) for this fluid
for (std::map<std::size_t, double>::iterator it = thetag.begin(); it != thetag.end(); ++it) {
it->second /= theta_summer;
//printf("theta_{%d}: %g\n", it->first, it->second);
}
}
double UNIFAQ::UNIFAQMixture::Psi(std::size_t sgi1, std::size_t sgi2) const {
@@ -120,12 +154,17 @@ double UNIFAQ::UNIFAQMixture::theta_pure(std::size_t i, std::size_t sgi) const {
}
void UNIFAQ::UNIFAQMixture::set_temperature(const double T, const std::vector<double> &z){
// Check whether you are using exactly the same temperature and mole fractions as last time
if (static_cast<bool>(_T) && std::abs(static_cast<double>(_T) - T) < 1e-15 && maxvectordiff(z, mole_fractions) < 1e-15){
//
return;
}
// // Check whether you are using exactly the same temperature and mole fractions as last time
// if (static_cast<bool>(_T) && std::abs(static_cast<double>(_T) - T) < 1e-15 && maxvectordiff(z, mole_fractions) < 1e-15){
// //
// return;
// }
this->m_T = T;
if (this->mole_fractions.empty()){
throw CoolProp::ValueError("mole fractions must be set before calling set_temperature");
}
for (std::size_t i = 0; i < this->mole_fractions.size(); ++i) {
const UNIFAQLibrary::Component &c = components[i];
for (std::size_t k = 0; k < c.groups.size(); ++k) {
@@ -152,43 +191,7 @@ void UNIFAQ::UNIFAQMixture::set_temperature(const double T, const std::vector<do
}
}
if (this->mole_fractions.empty()){
throw CoolProp::ValueError("mole fractions must be set before calling set_temperature");
}
std::map<std::size_t, double> &Xg = m_Xg, &thetag = m_thetag, &lnGammag = m_lnGammag;
Xg.clear(); thetag.clear(); lnGammag.clear();
// Iterate over the fluids
double X_summer = 0;
for (std::size_t i = 0; i < this->mole_fractions.size(); ++i) {
X_summer += this->mole_fractions[i] * pure_data[i].group_count;
}
/// Calculations for each group in the total mixture
for (std::vector<UNIFAQLibrary::Group>::iterator it = unique_groups.begin(); it != unique_groups.end(); ++it){
double X = 0;
// Iterate over the fluids
for (std::size_t i = 0; i < this->mole_fractions.size(); ++i) {
X += this->mole_fractions[i]*group_count(i, it->sgi);
}
Xg.insert(std::pair<std::size_t, double>(it->sgi, X));
}
/// Now come back through and divide by the sum(z_i*count) for this fluid
for (std::map<std::size_t, double>::iterator it = Xg.begin(); it != Xg.end(); ++it) {
it->second /= X_summer;
//printf("X_{%d}: %g\n", it->first, it->second);
}
double theta_summer = 0;
for (std::vector<UNIFAQLibrary::Group>::iterator it = unique_groups.begin(); it != unique_groups.end(); ++it) {
double cont = Xg.find(it->sgi)->second * it->Q_k;
theta_summer += cont;
thetag.insert(std::pair<std::size_t, double>(it->sgi, cont));
}
/// Now come back through and divide by the sum(X*Q) for this fluid
for (std::map<std::size_t, double>::iterator it = thetag.begin(); it != thetag.end(); ++it) {
it->second /= theta_summer;
//printf("theta_{%d}: %g\n", it->first, it->second);
}
std::map<std::size_t, double> &thetag = m_thetag, &lnGammag = m_lnGammag;
for (std::vector<UNIFAQLibrary::Group>::iterator itk = unique_groups.begin(); itk != unique_groups.end(); ++itk) {
double sum1 = 0;