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Add tests for Poling example with UNIFAQ code; closes #1213

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This commit is contained in:
Ian Bell
2016-08-27 20:58:18 -06:00
parent c813eb1ace
commit 2ee26aef5d
2 changed files with 48 additions and 1 deletions
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4
src/Backends/Cubics/UNIFAQ.cpp
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@@ -76,6 +76,10 @@ void UNIFAQ::UNIFAQMixture::set_mole_fractions(const std::vector<double> &z) {
}
double UNIFAQ::UNIFAQMixture::Psi(std::size_t sgi1, std::size_t sgi2) const {
if (this->interaction.size() == 0){
throw CoolProp::ValueError("interaction parameters for UNIFAQ not yet set");
}
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));

45
src/Backends/Cubics/UNIFAQLibrary.cpp
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@@ -115,4 +115,47 @@ namespace UNIFAQLibrary{
throw CoolProp::ValueError(format("Could not find component: %s with identifier: %s", value, identifier));
}
}; /* namespace UNIFAQLibrary */
}; /* namespace UNIFAQLibrary */
#if defined(ENABLE_CATCH)
#include "catch.hpp"
#include "UNIFAQ.h"
TEST_CASE("Check Poling example for UNIFAQ", "[UNIFAQ]")
{
std::string acetone_pentane_groups = "[{ \"Tc\": 508.1, \"acentric\": 0.3071, \"groups\": [ { \"count\": 1, \"sgi\": 1 }, {\"count\": 1, \"sgi\": 18 } ], \"inchikey\": \"?????????????\", \"name\": \"Acetone\", \"pc\": 4700000.0, \"registry_number\": \"67-64-1\", \"userid\": \"\" }, { \"Tc\": 469.7000000000001, \"acentric\": 0.251, \"groups\": [ { \"count\": 2, \"sgi\": 1 }, { \"count\": 3, \"sgi\": 2 } ], \"inchikey\": \"?????????????\", \"name\": \"n-Pentane\", \"pc\": 3370000.0, \"registry_number\": \"109-66-0\", \"userid\": \"\" } ]";
std::string groups = "[{\"Q_k\": 0.848, \"R_k\": 0.9011, \"maingroup_name\": \"CH2\", \"mgi\": 1, \"sgi\": 1, \"subgroup_name\": \"CH3\"},"
"{\"Q_k\": 0.540, \"R_k\": 0.6744, \"maingroup_name\": \"CH2\", \"mgi\": 1, \"sgi\": 2, \"subgroup_name\": \"CH2\"},"
"{\"Q_k\": 1.488, \"R_k\": 1.6724, \"maingroup_name\": \"CH2CO\", \"mgi\": 9, \"sgi\": 18, \"subgroup_name\": \"CH3CO\"}]";
std::string interactions = "[{\"a_ij\": 476.4, \"a_ji\": 26.76, \"b_ij\": 0.0, \"b_ji\": 0.0, \"c_ij\": 0.0, \"c_ji\": 0.0, \"mgi1\": 1, \"mgi2\": 9}]";
SECTION("Validate AC for acetone + n-pentane") {
UNIFAQLibrary::UNIFAQParameterLibrary lib;
CHECK_NOTHROW(lib.populate(groups, interactions, acetone_pentane_groups););
UNIFAQ::UNIFAQMixture mix(lib);
std::vector<std::string> names; names.push_back("Acetone"); names.push_back("n-Pentane");
mix.set_components("name",names);
mix.set_interaction_parameters();
std::vector<double> z(2,0.047); z[1] = 1-z[0];
mix.set_mole_fractions(z);
CHECK_NOTHROW(mix.set_temperature(307););
double lngammaR0 = mix.ln_gamma_R(0);
double lngammaR1 = mix.ln_gamma_R(1);
CAPTURE(lngammaR0);
CAPTURE(lngammaR1);
CHECK(std::abs(lngammaR0 - 1.66) < 1e-2);
CHECK(std::abs(lngammaR1 - 5.68e-3) < 1e-3);
double gamma0 = mix.activity_coefficient(0);
double gamma1 = mix.activity_coefficient(1);
CAPTURE(gamma0);
CAPTURE(gamma1);
CHECK(std::abs(gamma0 - 4.99) < 1e-2);
CHECK(std::abs(gamma1 - 1.005) < 1e-3);
};
};
#endif