From 131dbdbec85e120b4154b30fd5fae09b626ffee8 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Tue, 6 Jul 2021 17:21:45 -0400
Subject: [PATCH] Make the multifluid example compile again
---
src/multifluid.cpp | 243 ++++++++++++++++++---------------------------
1 file changed, 95 insertions(+), 148 deletions(-)
diff --git a/src/multifluid.cpp b/src/multifluid.cpp
index c92684b..fe828f9 100644
--- a/src/multifluid.cpp
+++ b/src/multifluid.cpp
@@ -4,146 +4,88 @@
#include "teqp/models/multifluid.hpp"
#include <optional>
-//
-//class Timer {
-//private:
-// int N;
-// decltype(std::chrono::steady_clock::now()) tic;
-//public:
-// Timer(int N) : N(N), tic(std::chrono::steady_clock::now()){}
-// ~Timer() {
-// auto elap = std::chrono::duration<double>(std::chrono::steady_clock::now()-tic).count();
-// std::cout << elap/N*1e6 << " us/call" << std::endl;
-// }
-//};
-//
-//void trace_critical_loci(const std::string &coolprop_root, const nlohmann::json &BIPcollection) {
-// std::vector<std::vector<std::string>> pairs = {
-// { "CarbonDioxide", "R1234YF" }, { "CarbonDioxide","R1234ZE(E)" }, { "ETHYLENE","R1243ZF" },
-// { "R1234YF","R1234ZE(E)" }, { "R134A","R1234YF" }, { "R23","R1234YF" },
-// { "R32","R1123" }, { "R32","R1234YF" }, { "R32","R1234ZE(E)" }
-// };
-// for (auto &pp : pairs) {
-// using ModelType = decltype(build_multifluid_model(pp, coolprop_root, BIPcollection));
-// std::optional<ModelType> optmodel{std::nullopt};
-// try {
-// optmodel.emplace(build_multifluid_model(pp, coolprop_root, BIPcollection));
-// }
-// catch (std::exception &e) {
-// std::cout << e.what() << std::endl;
-// std::cout << pp[0] << "&" << pp[1] << std::endl;
-// continue;
-// }
-// for (int i : {0, 1}){
-// const auto &model = optmodel.value();
-// auto rhoc0 = 1.0 / model.redfunc.vc[i];
-// auto T0 = model.redfunc.Tc[i];
-// Eigen::ArrayXd rhovec(2); rhovec[i] = { rhoc0 }; rhovec[1L - i] = 0.0;
-//
-// using ct = CriticalTracing<ModelType>;
-//
-// // Non-analytic terms make it impossible to initialize AT the pure components
-// if (pp[0] == "CarbonDioxide" || pp[1] == "CarbonDioxide") {
-// if (i == 0) {
-// rhovec[i] *= 0.9999;
-// rhovec[1L - i] = 0.9999;
-// }
-// else {
-// rhovec[i] *= 1.0001;
-// rhovec[1L - i] = 1.0001;
-// }
-// double zi = rhovec[i] / rhovec.sum();
-// double T = zi * model.redfunc.Tc[i] + (1 - zi) * model.redfunc.Tc[1L - i];
-// double z0 = (i == 0) ? zi : 1-zi;
-// auto [Tnew, rhonew] = ct::critical_polish_molefrac(model, T, rhovec, z0);
-// T0 = Tnew;
-// rhoc0 = rhovec.sum();
-// }
-// std::string filename = pp[0] + "_" + pp[1] + ".csv";
-// ct::trace_critical_arclength_binary(model, T0, rhovec, filename);
-// }
-// }
-//}
-//
-//template<typename J>
-//void time_calls(const std::string &coolprop_root, const J &BIPcollection) {
-// auto model = build_multifluid_model({ "methane", "ethane" }, coolprop_root, BIPcollection);
-// Eigen::ArrayXd rhovec(2); rhovec << 1.0, 2.0;
-// double T = 300;
-// {
-// 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);
-//
-// using id = IsochoricDerivatives<decltype(model)>;
-// auto mu = id::get_chempot_autodiff(model, T, rhovec);
-//
-// const double rho = rhovec.sum();
-// double T = 300.0;
-// constexpr int N = 10000;
-// volatile double alphar;
-// 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;
-// }
-// }
-//}
+
+
+
+template<typename J>
+void time_calls(const std::string &coolprop_root, const J &BIPcollection) {
+ auto model = build_multifluid_model({ "methane", "ethane" }, coolprop_root, BIPcollection);
+ Eigen::ArrayXd rhovec(2); rhovec << 1.0, 2.0;
+ double T = 300;
+ {
+ 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);
+
+ using id = IsochoricDerivatives<decltype(model), double, Eigen::ArrayXd>;
+ auto mu = id::get_chempotVLE_autodiff(model, T, rhovec);
+
+ const double rho = rhovec.sum();
+ double T = 300.0;
+ constexpr int N = 10000;
+ volatile double alphar;
+ 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(){
@@ -151,20 +93,25 @@ int main(){
coolprop_root = "../mycp";
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"} };
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} };
auto mutant = build_mutant(model, j);
- }
+ }*/
{
auto model = build_multifluid_model({ "methane", "ethane" }, coolprop_root, BIPcollection);
Eigen::ArrayXd rhovec(2); rhovec << 1.0, 2.0;
--
GitLab