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Also add components in backward order for UNIFAQ

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This commit is contained in:
Ian Bell
2016-08-27 21:50:49 -06:00
parent 2ee26aef5d
commit 4e9b9b301f
1 changed files with 16 additions and 4 deletions
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20
src/Backends/Cubics/UNIFAQ.cpp
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@@ -4,8 +4,14 @@ void UNIFAQ::UNIFAQMixture::set_interaction_parameters() {
for (int i = 0; i < unique_groups.size(); ++i) {
for (int j = i + 1; j < unique_groups.size(); ++j) {
int mgi1 = unique_groups[i].mgi, mgi2 = unique_groups[j].mgi;
// Insert in normal order
std::pair< std::pair<int, int>, UNIFAQLibrary::InteractionParameters> m_pair(std::pair<int, int>(mgi1, mgi2), library.get_interaction_parameters(mgi1, mgi2));
interaction.insert(m_pair);
// Insert in backwards order
if (mgi1 != mgi2){
std::pair< std::pair<int, int>, UNIFAQLibrary::InteractionParameters> m_pair(std::pair<int, int>(mgi2, mgi1), library.get_interaction_parameters(mgi2, mgi1));
interaction.insert(m_pair);
}
}
}
}
@@ -82,12 +88,18 @@ double UNIFAQ::UNIFAQMixture::Psi(std::size_t sgi1, std::size_t sgi2) const {
}
std::size_t mgi1 = m_sgi_to_mgi.find(sgi1)->second;
std::size_t mgi2 = m_sgi_to_mgi.find(sgi2)->second;
std::map<std::pair<int, int>, UNIFAQLibrary::InteractionParameters>::const_iterator it = this->interaction.find(std::pair<int,int>(mgi1,mgi2));
if (it != this->interaction.end()){
return exp(-(it->second.a_ij + it->second.b_ij*this->m_T + it->second.c_ij*this->m_T*this->m_T)/this->m_T);
if (mgi1 == mgi2){
return 1;
}
else{
return 1;
std::map<std::pair<int, int>, UNIFAQLibrary::InteractionParameters>::const_iterator it = this->interaction.find(std::pair<int,int>(mgi1,mgi2));
if (it != this->interaction.end()){
double val = exp(-(it->second.a_ij + it->second.b_ij*this->m_T + it->second.c_ij*this->m_T*this->m_T) / this->m_T);
return val;
}
else{
throw CoolProp::ValueError(format("Could not match mgi[%d]-mgi[%d] interaction in UNIFAQ", static_cast<int>(mgi1), static_cast<int>(mgi2)));
}
}
}