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Commit 131dbdbe authored by Ian Bell's avatar Ian Bell
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Make the multifluid example compile again

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src/multifluid.cpp
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− 148
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...@@ -4,146 +4,88 @@ ...@@ -4,146 +4,88 @@
#include "teqp/models/multifluid.hpp" #include "teqp/models/multifluid.hpp"
#include <optional> #include <optional>
//
//class Timer {
//private:
// int N; template<typename J>
// decltype(std::chrono::steady_clock::now()) tic; void time_calls(const std::string &coolprop_root, const J &BIPcollection) {
//public: auto model = build_multifluid_model({ "methane", "ethane" }, coolprop_root, BIPcollection);
// Timer(int N) : N(N), tic(std::chrono::steady_clock::now()){} Eigen::ArrayXd rhovec(2); rhovec << 1.0, 2.0;
// ~Timer() { double T = 300;
// auto elap = std::chrono::duration<double>(std::chrono::steady_clock::now()-tic).count(); {
// std::cout << elap/N*1e6 << " us/call" << std::endl; const auto molefrac = (Eigen::ArrayXd(2) << rhovec[0] / rhovec.sum(), rhovec[1] / rhovec.sum()).finished();
// }
//}; using vd = VirialDerivatives<decltype(model)>;
// auto B12 = vd::get_B12vir(model, T, molefrac);
//void trace_critical_loci(const std::string &coolprop_root, const nlohmann::json &BIPcollection) {
// std::vector<std::vector<std::string>> pairs = { using id = IsochoricDerivatives<decltype(model), double, Eigen::ArrayXd>;
// { "CarbonDioxide", "R1234YF" }, { "CarbonDioxide","R1234ZE(E)" }, { "ETHYLENE","R1243ZF" }, auto mu = id::get_chempotVLE_autodiff(model, T, rhovec);
// { "R1234YF","R1234ZE(E)" }, { "R134A","R1234YF" }, { "R23","R1234YF" },
// { "R32","R1123" }, { "R32","R1234YF" }, { "R32","R1234ZE(E)" } const double rho = rhovec.sum();
// }; double T = 300.0;
// for (auto &pp : pairs) { constexpr int N = 10000;
// using ModelType = decltype(build_multifluid_model(pp, coolprop_root, BIPcollection)); volatile double alphar;
// std::optional<ModelType> optmodel{std::nullopt}; using tdx = TDXDerivatives<decltype(model)>;
// try { double rrrr = tdx::get_Ar01(model, T, rho, molefrac);
// optmodel.emplace(build_multifluid_model(pp, coolprop_root, BIPcollection)); double rrrr2 = tdx::get_Ar02(model, T, rho, molefrac);
// } {
// catch (std::exception &e) { Timer t(N);
// std::cout << e.what() << std::endl; for (auto i = 0; i < N; ++i) {
// std::cout << pp[0] << "&" << pp[1] << std::endl; alphar = model.alphar(T, rho, molefrac);
// continue; }
// } std::cout << alphar << " function call" << std::endl;
// for (int i : {0, 1}){ }
// const auto &model = optmodel.value(); {
// auto rhoc0 = 1.0 / model.redfunc.vc[i]; Timer t(N);
// auto T0 = model.redfunc.Tc[i]; for (auto i = 0; i < N; ++i) {
// Eigen::ArrayXd rhovec(2); rhovec[i] = { rhoc0 }; rhovec[1L - i] = 0.0; alphar = tdx::get_Ar01<ADBackends::complex_step>(model, T, rho, molefrac);
// }
// using ct = CriticalTracing<ModelType>; std::cout << alphar << "; 1st CSD" << std::endl;
// }
// // Non-analytic terms make it impossible to initialize AT the pure components {
// if (pp[0] == "CarbonDioxide" || pp[1] == "CarbonDioxide") { Timer t(N);
// if (i == 0) { for (auto i = 0; i < N; ++i) {
// rhovec[i] *= 0.9999; alphar = tdx::get_Ar01<ADBackends::autodiff>(model, T, rho, molefrac);
// rhovec[1L - i] = 0.9999; }
// } std::cout << alphar << "; 1st autodiff::autodiff" << std::endl;
// else { }
// rhovec[i] *= 1.0001; {
// rhovec[1L - i] = 1.0001; Timer t(N);
// } for (auto i = 0; i < N; ++i) {
// double zi = rhovec[i] / rhovec.sum(); alphar = tdx::get_Ar01<ADBackends::multicomplex>(model, T, rho, molefrac);
// double T = zi * model.redfunc.Tc[i] + (1 - zi) * model.redfunc.Tc[1L - i]; }
// double z0 = (i == 0) ? zi : 1-zi; std::cout << alphar << "; 1st MCX" << std::endl;
// auto [Tnew, rhonew] = ct::critical_polish_molefrac(model, T, rhovec, z0); }
// T0 = Tnew; {
// rhoc0 = rhovec.sum(); Timer t(N);
// } for (auto i = 0; i < N; ++i) {
// std::string filename = pp[0] + "_" + pp[1] + ".csv"; alphar = tdx::get_Ar02(model, T, rho, molefrac);
// ct::trace_critical_arclength_binary(model, T0, rhovec, filename); }
// } std::cout << alphar << "; 2nd autodiff" << std::endl;
// } }
//} {
// Timer t(N);
//template<typename J> for (auto i = 0; i < N; ++i) {
//void time_calls(const std::string &coolprop_root, const J &BIPcollection) { auto o = vd::template get_Bnvir<3, ADBackends::autodiff>(model, T, molefrac)[3];
// auto model = build_multifluid_model({ "methane", "ethane" }, coolprop_root, BIPcollection); }
// Eigen::ArrayXd rhovec(2); rhovec << 1.0, 2.0; std::cout << alphar << "; 3 derivs" << std::endl;
// double T = 300; }
// { {
// const auto molefrac = (Eigen::ArrayXd(2) << rhovec[0] / rhovec.sum(), rhovec[1] / rhovec.sum()).finished(); Timer t(N);
// for (auto i = 0; i < N; ++i) {
// using vd = VirialDerivatives<decltype(model)>; auto o = vd::template get_Bnvir<4, ADBackends::autodiff>(model, T, molefrac)[4];
// auto B12 = vd::get_B12vir(model, T, molefrac); }
// std::cout << alphar << "; 4 derivs" << std::endl;
// using id = IsochoricDerivatives<decltype(model)>; }
// auto mu = id::get_chempot_autodiff(model, T, rhovec); {
// Timer t(N);
// const double rho = rhovec.sum(); for (auto i = 0; i < N; ++i) {
// double T = 300.0; auto o = vd::template get_Bnvir<5, ADBackends::autodiff>(model, T, molefrac)[5];
// constexpr int N = 10000; }
// volatile double alphar; std::cout << alphar << "; 5 derivs" << std::endl;
// using tdx = TDXDerivatives<decltype(model)>; }
// double rrrr = tdx::get_Ar01(model, T, rho, molefrac); }
// double rrrr2 = tdx::get_Ar02(model, T, rho, molefrac); }
// {
// Timer t(N);
// for (auto i = 0; i < N; ++i) {
// alphar = model.alphar(T, rho, molefrac);
// }
// std::cout << alphar << " function call" << std::endl;
// }
// {
// Timer t(N);
// for (auto i = 0; i < N; ++i) {
// alphar = tdx::get_Ar01<ADBackends::complex_step>(model, T, rho, molefrac);
// }
// std::cout << alphar << "; 1st CSD" << std::endl;
// }
// {
// Timer t(N);
// for (auto i = 0; i < N; ++i) {
// alphar = tdx::get_Ar01<ADBackends::autodiff>(model, T, rho, molefrac);
// }
// std::cout << alphar << "; 1st autodiff::autodiff" << std::endl;
// }
// {
// Timer t(N);
// for (auto i = 0; i < N; ++i) {
// alphar = tdx::get_Ar01<ADBackends::multicomplex>(model, T, rho, molefrac);
// }
// std::cout << alphar << "; 1st MCX" << std::endl;
// }
// {
// Timer t(N);
// for (auto i = 0; i < N; ++i) {
// alphar = tdx::get_Ar02(model, T, rho, molefrac);
// }
// std::cout << alphar << "; 2nd autodiff" << std::endl;
// }
// {
// Timer t(N);
// for (auto i = 0; i < N; ++i) {
// auto o = vd::template get_Bnvir<3, ADBackends::autodiff>(model, T, molefrac)[3];
// }
// std::cout << alphar << "; 3 derivs" << std::endl;
// }
// {
// Timer t(N);
// for (auto i = 0; i < N; ++i) {
// auto o = vd::template get_Bnvir<4, ADBackends::autodiff>(model, T, molefrac)[4];
// }
// std::cout << alphar << "; 4 derivs" << std::endl;
// }
// {
// Timer t(N);
// for (auto i = 0; i < N; ++i) {
// auto o = vd::template get_Bnvir<5, ADBackends::autodiff>(model, T, molefrac)[5];
// }
// std::cout << alphar << "; 5 derivs" << std::endl;
// }
// }
//}
int main(){ int main(){
...@@ -151,20 +93,25 @@ int main(){ ...@@ -151,20 +93,25 @@ int main(){
coolprop_root = "../mycp"; coolprop_root = "../mycp";
auto BIPcollection = coolprop_root + "/dev/mixtures/mixture_binary_pairs.json"; auto BIPcollection = coolprop_root + "/dev/mixtures/mixture_binary_pairs.json";
// Critical curves
/* {
Timer t(1);
trace_critical_loci(coolprop_root, BIPcollection);
}*/
//time_calls(coolprop_root, BIPcollection);
{ {
nlohmann::json flags = { {"estimate", true},{"another","key"} };
auto model = build_multifluid_model({ "CarbonDioxide", "Water" }, coolprop_root, BIPcollection, flags);
}
// // Critical curves
//{
// Timer t(1);
// trace_critical_loci(coolprop_root, BIPcollection);
// }*/
time_calls(coolprop_root, BIPcollection);
/*{
nlohmann::json flags = { {"estimate", true},{"another","key"} }; nlohmann::json flags = { {"estimate", true},{"another","key"} };
auto model = build_multifluid_model({ "Ethane", "R1234ze(E)" }, coolprop_root, BIPcollection, flags); auto model = build_multifluid_model({ "Ethane", "R1234ze(E)" }, coolprop_root, BIPcollection, flags);
nlohmann::json j = { {"betaT", 1.0},{"gammaT", 1.0},{"betaV", 1.0},{"gammaV", 1.0},{"Fij", 0.0} }; nlohmann::json j = { {"betaT", 1.0},{"gammaT", 1.0},{"betaV", 1.0},{"gammaV", 1.0},{"Fij", 0.0} };
auto mutant = build_mutant(model, j); auto mutant = build_mutant(model, j);
} }*/
{ {
auto model = build_multifluid_model({ "methane", "ethane" }, coolprop_root, BIPcollection); auto model = build_multifluid_model({ "methane", "ethane" }, coolprop_root, BIPcollection);
Eigen::ArrayXd rhovec(2); rhovec << 1.0, 2.0; Eigen::ArrayXd rhovec(2); rhovec << 1.0, 2.0;
......
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